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

NASA Technical Reports Server (NTRS)

Omidvar, K.; Menard, R.

1999-01-01

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

Long Chain Saturated and Unsaturated Carboxylic Acids: Filling a Large Gap of Knowledge in Their Enthalpies of Formation.

PubMed

Rogers, Donald W; Zavitsas, Andreas A

2017-01-06

Despite their abundance in nature and their importance in biology, medicine, nutrition, and in industry, gas phase enthalpies of formation of many long chain saturated and unsaturated fatty acids and of dicarboxylic acids are either unavailable or have been estimated with large uncertainties. Available experimental values for stearic acid show a spread of 68 kJ mol -1 . This work fills the knowledge gap by obtaining reliable values by quantum theoretical calculations using G4 model chemistry. Compounds with up to 20 carbon atoms are treated. The theoretical results are in excellent agreement with well established experimental values when such values exist, and they provide a large number of previously unavailable values.

Gamma ray interaction studies of organic nonlinear optical materials in the energy range 122 keV-1330 keV

NASA Astrophysics Data System (ADS)

Awasarmol, V. V.; Gaikwad, D. K.; Raut, S. D.; Pawar, P. P.

The mass attenuation coefficients (μm) for organic nonlinear optical materials measured at 122-1330 keV photon energies were investigated on the basis of mixture rule and compared with obtained values of WinXCOM program. It is observed that there is a good agreement between theoretical and experimental values of the samples. All samples were irradiated with six radioactive sources such as 57Co, 133Ba, 22Na, 137Cs, 54Mn and 60Co using transmission arrangement. Effective atomic and electron numbers or electron densities (Zeff and Neff), molar extinction coefficient (ε), mass energy absorption coefficient (μen/ρ) and effective atomic energy absorption cross section (σa,en) were determined experimentally and theoretically using the obtained μm values for investigated samples and graphs have been plotted. The graph shows that the variation of all samples decreases with increasing photon energy.

Theory-restricted resonant x-ray reflectometry of quantum materials

NASA Astrophysics Data System (ADS)

Fürsich, Katrin; Zabolotnyy, Volodymyr B.; Schierle, Enrico; Dudy, Lenart; Kirilmaz, Ozan; Sing, Michael; Claessen, Ralph; Green, Robert J.; Haverkort, Maurits W.; Hinkov, Vladimir

2018-04-01

The delicate interplay of competing phases in quantum materials is dominated by parameters such as the crystal field potential, the spin-orbit coupling, and, in particular, the electronic correlation strength. Whereas small quantitative variations of the parameter values can thus qualitatively change the material, these values can hitherto hardly be obtained with reasonable precision, be it theoretically or experimentally. Here we propose a solution combining resonant x-ray reflectivity (RXR) with multiplet ligand field theory (MLFT). We first perform ab initio DFT calculations within the MLFT framework to get initial parameter values, which we then use in a fit of the theoretical model to RXR. To validate our method, we apply it to NiO and SrTiO3 and obtain parameter values, which are amended by as much as 20 % compared to the ab initio results. Our approach is particularly useful to investigate topologically trivial and nontrivial correlated insulators, staggered moments in magnetically or orbitally ordered materials, and reconstructed interfaces.

Ultimate Lateral Capacity of Rigid Pile in c- φ Soil

NASA Astrophysics Data System (ADS)

Zhang, Wei-min

2018-03-01

To date no analytical solution of the pile ultimate lateral capacity for the general c- φ soil has been obtained. In the present study, a new dimensionless embedded ratio was proposed and the analytical solutions of ultimate lateral capacity and rotation center of rigid pile in c- φ soils were obtained. The results showed that both the dimensionless ultimate lateral capacity and dimensionless rotation center were the univariate functions of the embedded ratio. Also, the ultimate lateral capacity in the c- φ soil was the combination of the ultimate lateral capacity ( f c ) in the clay, and the ultimate lateral capacity ( f φ ) in the sand. Therefore, the Broms chart for clay, solution for clay ( φ=0) put forward by Poulos and Davis, solution for sand ( c=0) obtained by Petrasovits and Awad, and Kondner's ultimate bending moment were all proven to be the special cases of the general solution in the present study. A comparison of the field and laboratory tests in 93 cases showed that the average ratios of the theoretical values to the experimental value ranged from 0.85 to 1.15. Also, the theoretical values displayed a good agreement with the test values.

Non-Ideal Detonation Properties of Ammonium Nitrate and Activated Carbon Mixtures

NASA Astrophysics Data System (ADS)

Miyake, Atsumi; Echigoya, Hiroshi; Kobayashi, Hidefumi; Ogawa, Terushige; Katoh, Katsumi; Kubota, Shiro; Wada, Yuji; Ogata, Yuji

To obtain a better understanding of detonation properties of ammonium nitrate (AN) and activated carbon (AC) mixtures, steel tube tests with several diameters were carried out for various compositions of powdered AN and AC mixtures and the influence of the charge diameter on the detonation velocity was investigated. The results showed that the detonation velocity increased with the increase of the charge diameter. The experimentally observed values were far below the theoretically predicted values made by the thermodynamic CHEETAH code and they showed so-called non-ideal detonation. The extrapolated detonation velocity of stoichiometric composition to the infinite diameter showed a good agreement with the theoretical value.

Underwater gas tornado

NASA Astrophysics Data System (ADS)

Byalko, Alexey V.

2013-07-01

We present the first experimental observation of a new hydrodynamic phenomenon, the underwater tornado. Simple measurements show that the tornado forms a vortex of the Rankine type, i.e. the rising gas rotates as a solid body and the liquid rotates with a velocity decreasing hyperbolically with the radius. We obtain the dependence of the tornado radius a on the gas stream value j theoretically: a ∼ j2/5. Processing of a set of experiments yielded the value 0.36 for the exponent in this expression. We also report the initial stages of the theoretical study of this phenomenon.

Automated potentiometric procedure for studying dissolution kinetics acidic drugs under sink conditions.

PubMed

Underwood, F L; Cadwallader, D E

1978-08-01

An automated potentiometric procedure was used for studying in vitro dissolution kinetics of acidic drugs. Theoretical considerations indicated that the pH-stat method could be used to establish approximate sink conditions or, possibly, a perfect sink. Data obtained from dissolution studies using the pH-stat method were compared with data obtained from known sink and nonsink conditions. These comparisons indicated that the pH-stat method can be used to establish a sink condition for dissolution studies. The effective diffusion layer thicknesses for benzoic and salicylic acids dissolving in water were determined, and a theoretical dissolution rate was calculated utilizing these values. The close agreement between the experimental dissolution rates obtained under pH-stat conditions and theoretical dissolution rates indicated that perfect sink conditions were established under the experimental conditions used.

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'…

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.

Influence of structural parameters of deep groove ball bearings on vibration

NASA Astrophysics Data System (ADS)

Yu, Guangwei; Wu, Rui; Xia, Wei

2018-04-01

Taking 6201 bearing as the research object, a dynamic model of 4 degrees of freedom is established to solve the vibration characteristics such as the displacement, velocity and acceleration of deep groove ball bearings by MATLAB and Runge-Kutta method. By calculating the theoretical value of the frequency of the rolling element passing through the outer ring and the simulation value of the model, it can be known that the theoretical calculation value and the simulation value have good consistency. By the experiments, the measured values and simulation values are consistent. Using the mathematical model, the effect of structural parameters on vibration is obtained. The method in the paper is testified to be feasible and the results can be used as references for the design, manufacturing and testing of deep groove ball bearings.

Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide

DOE PAGES

Changala, P. Bryan; Nguyen, T. Lam; Baraban, Joshua H.; ...

2017-09-07

The adiabatic ionization energy of hydrogen peroxide (HOOH) is investigated, both by means of theoretical calculations and theoretically-assisted reanalysis of previous experimental data. Values obtained by three different approaches: 10.638 ± 0.012 eV (purely theoretical determination), 10.649 ± 0.005 eV (reanalysis of photoelectron spectrum) and 10.645 ± 0.010 eV (reanalysis of photoionization spectrum) are in excellent mutual agreement. Further refinement of the latter two values to account for asymmetry of the rotational profile of the photoionization origin band leads to a reduction of 0.007 ± 0.006 eV, which tends to bring them into even closer alignment with the purely theoreticalmore » value. As a result, detailed analysis of this fundamental quantity by the Active Thermochemical Tables (ATcT) approach, using the present results and extant literature, gives a final estimate of 10.641 ± 0.006 eV.« less

Recurrence plots of discrete-time Gaussian stochastic processes

NASA Astrophysics Data System (ADS)

Ramdani, Sofiane; Bouchara, Frédéric; Lagarde, Julien; Lesne, Annick

2016-09-01

We investigate the statistical properties of recurrence plots (RPs) of data generated by discrete-time stationary Gaussian random processes. We analytically derive the theoretical values of the probabilities of occurrence of recurrence points and consecutive recurrence points forming diagonals in the RP, with an embedding dimension equal to 1. These results allow us to obtain theoretical values of three measures: (i) the recurrence rate (REC) (ii) the percent determinism (DET) and (iii) RP-based estimation of the ε-entropy κ(ε) in the sense of correlation entropy. We apply these results to two Gaussian processes, namely first order autoregressive processes and fractional Gaussian noise. For these processes, we simulate a number of realizations and compare the RP-based estimations of the three selected measures to their theoretical values. These comparisons provide useful information on the quality of the estimations, such as the minimum required data length and threshold radius used to construct the RP.

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

Changala, P. Bryan; Nguyen, T. Lam; Baraban, Joshua H.

The adiabatic ionization energy of hydrogen peroxide (HOOH) is investigated, both by means of theoretical calculations and theoretically-assisted reanalysis of previous experimental data. Values obtained by three different approaches: 10.638 ± 0.012 eV (purely theoretical determination), 10.649 ± 0.005 eV (reanalysis of photoelectron spectrum) and 10.645 ± 0.010 eV (reanalysis of photoionization spectrum) are in excellent mutual agreement. Further refinement of the latter two values to account for asymmetry of the rotational profile of the photoionization origin band leads to a reduction of 0.007 ± 0.006 eV, which tends to bring them into even closer alignment with the purely theoreticalmore » value. As a result, detailed analysis of this fundamental quantity by the Active Thermochemical Tables (ATcT) approach, using the present results and extant literature, gives a final estimate of 10.641 ± 0.006 eV.« less

Positive ions of the first- and second-row transition metal hydrides

NASA Technical Reports Server (NTRS)

Pettersson, Lars G. M.; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Partridge, Harry

1987-01-01

Theoretical dissociation energies for the first- and second-row transition metal hydride positive ions are critically compared against recent experimental values obtained from ion beam reactive scattering methods. Theoretical spectroscopic parameters and dipole moments are presented for the ground and several low-lying excited states. The calculations employ large Gaussian basis sets and account for electron correlation using the single-reference single- and double-excitation configuration interaction and coupled-pair-functional methods. The Darwin and mass-velocity contributions to the relativistic energy are included in the all-electron calculations on the first-row systems using first-order perturbation theory, and in the second-row systems using the Hay and Wadt relativistic effective core potentials. The theoretical D(0) values for the second-row transition metal hydride positive ions should provide a critical measure of the experimental values, which are not as refined as many of those in the first transition row.

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).

Studying Atomic Physics Using the Nighttime Atmosphere as a Laboratory

NASA Technical Reports Server (NTRS)

Sharpee, B. D.; Slanger, T. G.; Huestis, D. L.; Cosby, P. C.

2006-01-01

A summary of our recent work using terrestrial nightglow spectra, obtained from astronomical instrumentation, to directly measure, or evaluate theoretical values for fundamental parameters of astrophysically important atomic lines.

Demographic influences on environmental value orientations and normative beliefs about national forest management

Treesearch

Jerry J. Vaske; Maureen P. Donnelly; Daniel R. Williams; Sandra Jonker

2001-01-01

Using the cognitive hierarchy as the theoretical foundation, this article examines the predictive influence of individuals' demographic characteristics on environmental value orientations and normative beliefs about national forest management. Data for this investigation were obtained from a random sample of Colorado residents (n = 960). As predicted by theory, a...

Reproducibility of the Helium-3 Constant-Volume Gas Thermometry and New Data Down to 1.9 K at NMIJ/AIST

NASA Astrophysics Data System (ADS)

Nakano, Tohru; Shimazaki, Takeshi; Tamura, Osamu

2017-07-01

This study confirms reproducibility of the International Temperature Scale of 1990 (ITS-90) realized by interpolation using the constant-volume gas thermometer (CVGT) of National Metrology Institute of Japan (NMIJ)/AIST with 3He as the working gas from 3 K to 24.5561 K by comparing the newly obtained results and those of earlier reports, indicating that the CVGT has retained its capability after renovation undertaken since strong earthquakes struck Japan. The thermodynamic temperature T is also obtained using the single-isotherm fit to four working gas densities (127 mol\\cdot m^{-3}, 145 mol\\cdot m^{-3}, 171 mol\\cdot m^{-3} and 278 mol\\cdot m^{-3}) down to 1.9 K, using the triple point temperature of Ne as a reference temperature. In this study, only the second virial coefficient is taken into account for the single-isotherm fit. Differences between T and the ITS-90 temperature, T-T_{90}, reported in earlier works down to 3 K were confirmed in this study. At the temperatures below 3 K down to 2.5 K, T-T_{90} is much smaller than the standard combined uncertainty of thermodynamic temperature measurement. However, T- T_{90} seems to increase with decreasing temperature below 2.5 K down to 1.9 K, although still within the standard combined uncertainty of thermodynamic temperature measurement. In this study, T is obtained also from the CVGT with a single gas density of 278 mol\\cdot m^{-3} using the triple-point temperature of Ne as a reference temperature by making correction for the deviation from the ideal gas using theoretical values of the second and third virial coefficients down to 2.6 K, which is the lowest temperature of the theoretical values of the third virial coefficient. T values obtained using this method agree well with those obtained from the single-isotherm fit. We also found that the second virial coefficient obtained by the single-isotherm fit to experimental results agrees well with that obtained by the single-isotherm fit to the theoretically expected behavior of 3He gas with the theoretical second and third virial coefficients at four gas densities used in the present work.

Protonation/deprotonation process of Emodin in aqueous solution and pKa determination: UV/Visible spectrophotometric titration and quantum/molecular mechanics calculations

NASA Astrophysics Data System (ADS)

da Cunha, Antonio R.; Duarte, Evandro L.; Lamy, M. Teresa; Coutinho, Kaline

2014-08-01

We combined theoretical and experimental studies to elucidate the important deprotonation process of Emodin in water. We used the UV/Visible spectrophotometric titration curves to obtain its pKa values, pKa1 = 8.0 ± 0.1 and pKa2 = 10.9 ± 0.2. Additionally, we obtained the pKa values of Emodin in the water-methanol mixture (1:3v/v). We give a new interpretation of the experimental data, obtaining apparent pKa1 = 6.2 ± 0.1, pKa2 = 8.3 ± 0.1 and pKa3 > 12.7. Performing quantum mechanics calculations for all possible deprotonation sites and tautomeric isomers of Emodin in vacuum and in water, we identified the sites of the first and second deprotonation. We calculated the standard deprotonation free energy of Emodin in water and the pKa1, using an explicit model of the solvent, with Free Energy Perturbation theory in Monte Carlo simulations obtaining, ΔGaq = 12.1 ± 1.4 kcal/mol and pKa1 = 8.7 ± 0.9. With the polarizable continuum model for the solvent, we obtained ΔGaq = 11.6 ± 1.0 kcal/mol and pKa1 = 8.3 ± 0.7. Both solvent models gave theoretical results in very good agreement with the experimental values.

Revised and improved value of the QED tenth-order electron anomalous magnetic moment

NASA Astrophysics Data System (ADS)

Aoyama, Tatsumi; Kinoshita, Toichiro; Nio, Makiko

2018-02-01

In order to improve the theoretical prediction of the electron anomalous magnetic moment ae we have carried out a new numerical evaluation of the 389 integrals of Set V, which represent 6,354 Feynman vertex diagrams without lepton loops. During this work, we found that one of the integrals, called X 024 , was given a wrong value in the previous calculation due to an incorrect assignment of integration variables. The correction of this error causes a shift of -1.26 to the Set V contribution, and hence to the tenth-order universal (i.e., mass-independent) term A1(10 ). The previous evaluation of all other 388 integrals is free from errors and consistent with the new evaluation. Combining the new and the old (excluding X 024 ) calculations statistically, we obtain 7.606 (192 )(α /π )5 as the best estimate of the Set V contribution. Including the contribution of the diagrams with fermion loops, the improved tenth-order universal term becomes A1(10 )=6.675 (192 ) . Adding hadronic and electroweak contributions leads to the theoretical prediction ae(theory)=1 159 652 182.032 (720 )×10-12 . From this and the best measurement of ae, we obtain the inverse fine-structure constant α-1(ae)=137.035 999 1491 (331 ) . The theoretical prediction of the muon anomalous magnetic moment is also affected by the update of QED contribution and the new value of α , but the shift is much smaller than the theoretical uncertainty.

The temperatures, abundances and gravities of F dwarf stars.

NASA Technical Reports Server (NTRS)

Bell, R. A.

1971-01-01

Theoretical colors computed from laboratory line data and from model stellar atmospheres have been used to interpret the colors of about 150 F and early G dwarfs. Effective temperatures have been derived from the H-beta index and from R-I, abundances have been obtained from m(sub 1) and from b-y, and gravities have been obtained from c(sub 1) and from b-y. The effective temperatures and gravities are in good agreement with values obtained from spectral scans. Absolute magnitudes have been obtained from the effective temperatures and gravities, the latter being used with assumed stellar masses to yield radii. The present results provide theoretical justification of the empirical formulas given by Crawford and by Stroemgren for the determination of absolute magnitudes and abundances from uvby photometry.

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

Phase separation between nucleoid and cytoplasm in Escherichia coli as defined by immersive refractometry.

PubMed Central

Valkenburg, J A; Woldringh, C L

1984-01-01

The refractive indices of nucleoid and cytoplasm in Escherichia coli were derived theoretically and experimentally. For the theoretical estimates, we made use of the known macromolecular composition of E. coli B/r (G. Churchward and H. Bremer, J. Theor. Biol. 94:651-670, 1982) and of estimates of cell and nucleoid volumes. These were obtained from micrographs of living bacteria made with a confocal scanning light microscope. The theoretical values were calculated, assuming that all DNA occurred in the nucleoid and that all protein and RNA occurred in the cytoplasm. Comparison with experimental refractive index values directly obtained by immersive refractometry showed that, besides its DNA, the nucleoid must contain an additional amount of solids equivalent to 8.6% (wt/vol) protein. With the nucleoid containing 6.8% (wt/vol) DNA and 8.6% (wt/vol) protein and the cytoplasm containing 21% (wt/vol) protein and 4% (wt/vol) RNA, a mass difference is obtained, which accounts for the phase separation observed between the nucleoid and cytoplasm in living cells by phase-contrast microscopy. The decrease in the refractive index of the nucleoid relative to that of the cytoplasm observed upon, for instance, OsO4 fixation was interpreted as being indicative of the loss of protein content in the nucleoid. Images PMID:6389508

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

Hydrodynamic Characteristics of Two Low-Drag Supercavitating Hydrofoils

NASA Technical Reports Server (NTRS)

McGehee, John R.; Johnson, Virgil E., Jr.

1959-01-01

An experimental investigation has been conducted in Langley tank no. 2 to determine the hydrodynamic characteristics of two low-drag supercavitating hydrofoils operating in a range of cavitation numbers from 0 to approximately 6. The hydrofoils had aspect ratios of 1 and 3, and the sections were derived by assuming five terms in the vorticity-distribution expansion of the equivalent airfoil. The aspect-ratio-1 hydrofoil was also tested at zero cavitation number with two sets of end plates having depths of 3/8 and 1/4 chords. Zero cavitation number was established by operating the hydrofoils near the water surface so that complete ventilation of the upper surfaces could be obtained. For those depths of submersion where complete ventilation was not obtained through vortex ventilation, two probes were used to introduce air to the upper surfaces of the hydrofoils and to induce complete ventilation. Data were obtained for a range of speeds from 20 to 80 fps, angles of attack from 2 to 20 deg, and ratios of depth of submersion to chord from 0 to 0.85. The experimental results obtained from the aspect-ratio-1 and aspect-ratio-3, five-term hydrofoils were compared with a three-dimensional zero-cavitation-number theory. The theoretical and experimental values of lift and center of pressure for the aspect-ratio-1 hydrofoil were in agreement, within engineering accuracy, for the range of lift coefficients investigated. The theoretical drag coefficients were lower, by a constant amount, than the experimental drag coefficients. The theoretical expressions derived for the lift, drag, and center of pressure of the aspect-ratio-3 hydrofoil were in agreement, within engineering accuracy, with the experimental values. The theoretical and experimental drag coefficients of the aspect-ratio-3 five-term hydrofoil were lower than the theoretical drag coefficients computed for a comparable Tulin-Burkart hydrofoil.

Experimental study of low-energy charge transfer in nitrogen

NASA Technical Reports Server (NTRS)

Smith, A.

1979-01-01

Total charge transfer cross sections were obtained for the N2(+)-N2 system with relative translational ion energies between 9 and 441 eV. Data were obtained to examine the dependence of total cross section on ion energy. The effect of ion excitation on the cross sections was studied by varying the electron ionization energy in the mass spectrometer ion source over an electron energy range between 14.5 and 32.1 eV. The dependence of total cross section on the neutralization chamber gas pressure was examined by obtaining data at pressure values from 9.9 to 0.000199 torr. Cross section values obtained were compared with experimental and theoretical results of other investigations.

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.

Comment on linewidths and shifts in the Stokes-Raman Q branch of D2 in He

NASA Technical Reports Server (NTRS)

Green, Sheldon; Blackmore, Robert; Monchick, Louis

1989-01-01

Collision-induced widths and shifts for Raman Q-branch transitions of D2 in He were calculated from S matrices obtained with converged close coupling scattering calculations on an accurate theoretical interaction potential. Results agree well with experimental values. Discrepancies between experimental line shifts and theoretical values from an earlier study (Blackmore et al., 1988) are traced to a computational error in that work. The effects of vibrational inelasticity and of centrifugal distortion on energy levels and on potential matrix elements, all of which were ignored in the earlier study, are explicitly considered here and found to be small.

Normal-pressure Tests of Circular Plates with Clamped Edges

NASA Technical Reports Server (NTRS)

Mcpherson, Albert E; Ramberg, Walter; Levy, Samuel

1942-01-01

A fixture is described for making normal-pressure tests of flat plates 5 inches in diameter in which particular care was taken to obtain rigid clamping at the edges. Results are given for 19 plates, ranging in thickness from 0.015 to 0.072 inch. The center deflections and the extreme-fiber stresses at low pressures were found to agree with theoretical values; the center deflections at high pressures were 4 to 12 percent greater than the theoretical values. Empirical curves are derived of the pressure for the beginning of permanent set as a function of the dimensions of the plate and the tensile properties of the material.

Normal-Pressure Tests of Circular Plates with Clamped Edges

NASA Technical Reports Server (NTRS)

Mcpherson, Albert E; Ramberg, Walter; Levy, Samuel

1942-01-01

A fixture is described for making normal-pressure tests of flat plates 5 inches in diameter in which particular care was taken to obtain rigid clamping at the edges. Results are given for 19 plates, ranging in thickness form 0.015 to 0.072 inch. The center deflections and the extreme-fiber stresses at low pressures were found to agree with theoretical values; the center deflections at high pressures were 4 to 12 percent greater than the theoretical values. Empirical curves are derived of the pressure for the beginning of the permanent set as a function of the dimensions of the plate and the tensile properties of the material.

Angular distributions and polarization fractions of helium resonance radiation (n 1P - 1 1S) in the extreme ultraviolet

NASA Technical Reports Server (NTRS)

Mumma, M. J.; Misakian, M.; Jackson, W. M.; Faris, J. L.

1973-01-01

Angular intensity distributions of helium (n 1P - 1 1S) resonance photons with respect to the exciting electron beam are presented. The angular intensity distributions were measured at selected electron impact energies from 25 eV (near threshold) to 150 eV. Polarization fractions (Pi) were obtained by analyzing the data in terms of the theoretical relation between angular intensity distribution and Pi, i.e. Iota (theta) = Iota (90) (1 - Pi sq cos theta). The experimental values for Pi are compared with recent theoretical results and with previous experimental values for the (3 1P - 2 1S) transition.

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

Introducing Quantum Mechanics into General Chemistry

NASA Astrophysics Data System (ADS)

Popkowski, Iwona; Bascal, Hafed

2008-10-01

Periodicity has long been recognized as the tool that chemists can use to bring some order to investigating the chemistry of more than one hundred elements. Such studies provide useful tools for understanding a wide array of chemical principles. The advances in computational chemistry make it possible to study and teach such trends with hands on approach. In this study we utilize recently acquired software Spartan Pro to illustrate theoretical measurements of bond length, bond angle and dipole as compared to experimental data. We constructed a matrix of values obtained from the theoretical calculations and obtained trends in bond length, bond angle and dipoles for the several periodic groups.

Study of inelastic e-Cd and e-Zn collisions

NASA Astrophysics Data System (ADS)

Piwinski, Mariusz; Klosowski, Lukasz; Dziczek, Darek; Chwirot, Stanislaw

2016-09-01

Electron-photon coincidence experiments are well known for providing more detailed information about electron-atom collision than any other technique. The Electron Impact Coherence Parameters (EICP) values obtained in such studies deliver the most complete characterization of the inelastic collision and allow for a verification of proposed theoretical models. We present the results of Stokes and EICP parameters characterising electronic excitation of the lowest singlet P-state of cadmium and zinc atoms for various collision energies. The experiments were performed using electron-photon coincidence technique in the coherence analysis version. The obtained data are presented and compared with existing CCC and RDWA theoretical predictions.

Steady-state unbalance response of a three-disk flexible rotor on flexible, damped supports

NASA Technical Reports Server (NTRS)

Cunningham, R. E.

1977-01-01

Experimental data are presented for the unbalance response of a flexible, ball bearing supported rotor to speeds above the third lateral bending critical. Values of squeeze film damping coefficients obtained from measured data are compared to theoretical values obtained from short bearing approximation over a frequency range from 5000 to 31 000 cycles/min. Experimental response for an undamped rotor is compared to that of one having oil squeeze film dampers at the bearings. Unbalance applied varied from 0.62 to 15.1 gm-cm.

Structural, spectral, NLO and MEP analysis of the [MgO2Ti2(OPri)6], [MgO2Ti2(OPri)2(acac)4] and [MgO2Ti2(OPri)2(bzac)4] by DFT method

NASA Astrophysics Data System (ADS)

Sayin, Koray; Karakaş, Duran

2015-06-01

Quantum chemical calculations are performed on [MgO2Ti2(OPri)6] and [MgO2Ti2(OPri)2(L)4] complexes. L is acetylacetonate (acac) and benzoylacetonate (bzac) anion. The crystal structures of these complexes have not been obtained as experimentally but optimized structures of these complexes are obtained as theoretically in this study. Universal force field (UFF) and DFT/B3LYP method are used to obtain optimized structures. Theoretical spectral analysis (IR, 1H and 13C NMR) is compared with their experimental values. A good agreement is found between experimental and theoretical spectral analysis. These results mean that the optimized structures of mentioned complexes are appropriate. Additionally, the active sites of mentioned complexes are determined by molecular electrostatic potential (MEP) diagrams and non-linear optical (NLO) properties are investigated.

Effect of wear on the burst strength of l-80 steel casing

NASA Astrophysics Data System (ADS)

Irawan, S.; Bharadwaj, A. M.; Temesgen, B.; Karuppanan, S.; Abdullah, M. Z. B.

2015-12-01

Casing wear has recently become one of the areas of research interest in the oil and gas industry especially in extended reach well drilling. The burst strength of a worn out casing is one of the significantly affected mechanical properties and is yet an area where less research is done The most commonly used equations to calculate the resulting burst strength after wear are Barlow, the initial yield burst, the full yield burst and the rupture burst equations. The objective of this study was to estimate casing burst strength after wear through Finite Element Analysis (FEA). It included calculation and comparison of the different theoretical bursts pressures with the simulation results along with effect of different wear shapes on L-80 casing material. The von Misses stress was used in the estimation of the burst pressure. The result obtained shows that the casing burst strength decreases as the wear percentage increases. Moreover, the burst strength value of the casing obtained from the FEA has a higher value compared to the theoretical burst strength values. Casing with crescent shaped wear give the highest burst strength value when simulated under nonlinear analysis.

Depth Estimates for Slingram Electromagnetic Anomalies from Dipping Sheet-like Bodies by the Normalized Full Gradient Method

NASA Astrophysics Data System (ADS)

Dondurur, Derman

2005-11-01

The Normalized Full Gradient (NFG) method was proposed in the mid 1960s and was generally used for the downward continuation of the potential field data. The method eliminates the side oscillations which appeared on the continuation curves when passing through anomalous body depth. In this study, the NFG method was applied to Slingram electromagnetic anomalies to obtain the depth of the anomalous body. Some experiments were performed on the theoretical Slingram model anomalies in a free space environment using a perfectly conductive thin tabular conductor with an infinite depth extent. The theoretical Slingram responses were obtained for different depths, dip angles and coil separations, and it was observed from NFG fields of the theoretical anomalies that the NFG sections yield the depth information of top of the conductor at low harmonic numbers. The NFG sections consisted of two main local maxima located at both sides of the central negative Slingram anomalies. It is concluded that these two maxima also locate the maximum anomaly gradient points, which indicates the depth of the anomaly target directly. For both theoretical and field data, the depth of the maximum value on the NFG sections corresponds to the depth of the upper edge of the anomalous conductor. The NFG method was applied to the in-phase component and correct depth estimates were obtained even for the horizontal tabular conductor. Depth values could be estimated with a relatively small error percentage when the conductive model was near-vertical and/or the conductor depth was larger.

[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.

An analytical study of the endoreversible Curzon-Ahlborn cycle for a non-linear heat transfer law

NASA Astrophysics Data System (ADS)

Páez-Hernández, Ricardo T.; Portillo-Díaz, Pedro; Ladino-Luna, Delfino; Ramírez-Rojas, Alejandro; Pacheco-Paez, Juan C.

2016-01-01

In the present article, an endoreversible Curzon-Ahlborn engine is studied by considering a non-linear heat transfer law, particularly the Dulong-Petit heat transfer law, using the `componendo and dividendo' rule as well as a simple differentiation to obtain the Curzon-Ahlborn efficiency as proposed by Agrawal in 2009. This rule is actually a change of variable that simplifies a two-variable problem to a one-variable problem. From elemental calculus, we obtain an analytical expression of efficiency and the power output. The efficiency is given only in terms of the temperatures of the reservoirs, such as both Carnot and Curzon-Ahlborn cycles. We make a comparison between efficiencies measured in real power plants and theoretical values from analytical expressions obtained in this article and others found in literature from several other authors. This comparison shows that the theoretical values of efficiency are close to real efficiency, and in some cases, they are exactly the same. Therefore, we can say that the Agrawal method is good in calculating thermal engine efficiencies approximately.

Measurement of L subshell photoionisation cross sections of Th and U at 22.6, 25.8, 29.2 and 32.9 kev

NASA Astrophysics Data System (ADS)

Santra, S.; Mitra, D.; Sarkar, M.; Bhattacharya, D.

2007-10-01

Bremsstrahlung from an X-ray tube was used to excite secondary targets of Ag, Sn, I and Ba to get nearly monochromatic excitation energies of 22.6, 25.8, 29.2 and 32.9 keV, respectively. Th and U were used as targets. The L X-ray fluorescence cross sections of different lines from the targets have been measured. Of the several methods to obtain L subshell photoionisation cross sections from these fluorescence data, the merits and demerits of four common methods have been explained and the method with least uncertainty was suggested as the best one for such analysis. Following this method, with intensities of the resolved Lγ lines, three L subshell photoionisation cross sections have been obtained using six different sets of atomic parameters. The variation of these cross sections with different atomic parameters has been discussed. For σ1, all the derived values are within 30% of one other while for σ2 and σ3, they are within 12%. Measured cross sections have been compared with the data of others and with the theoretical values of Scofield. Finally, the intensity ratios of different L lines have also been compared with available data and the theoretical values. Within experimental errors, our data are in good agreement with the data of others and with the theoretical predictions.

Finite Element Analysis of Walking Beam of a New Compound Adjustment Balance Pumping Unit

NASA Astrophysics Data System (ADS)

Wu, Jufei; Wang, Qian; Han, Yunfei

2017-12-01

In this paper, taking the designer of the new compound balance pumping unit beam as our research target, the three-dimensional model is established by Solid Works, the load and the constraint are determined. ANSYS Workbench is used to analyze the tail and the whole of the beam, the stress and deformation are obtained to meet the strength requirements. The finite element simulation and theoretical calculation of the moment of the center axis beam are carried out. The finite element simulation results are compared with the calculated results of the theoretical mechanics model to verify the correctness of the theoretical calculation. Finally, the finite element analysis is consistent with the theoretical calculation results. The theoretical calculation results are preferable, and the bending moment value provides the theoretical reference for the follow-up optimization and research design.

Criterion for correct recalls in associative-memory neural networks

NASA Astrophysics Data System (ADS)

Ji, Han-Bing

1992-12-01

A novel weighted outer-product learning (WOPL) scheme for associative memory neural networks (AMNNs) is presented. In the scheme, each fundamental memory is allocated a learning weight to direct its correct recall. Both the Hopfield and multiple training models are instances of the WOPL model with certain sets of learning weights. A necessary condition of choosing learning weights for the convergence property of the WOPL model is obtained through neural dynamics. A criterion for choosing learning weights for correct associative recalls of the fundamental memories is proposed. In this paper, an important parameter called signal to noise ratio gain (SNRG) is devised, and it is found out empirically that SNRGs have their own threshold values which means that any fundamental memory can be correctly recalled when its corresponding SNRG is greater than or equal to its threshold value. Furthermore, a theorem is given and some theoretical results on the conditions of SNRGs and learning weights for good associative recall performance of the WOPL model are accordingly obtained. In principle, when all SNRGs or learning weights chosen satisfy the theoretically obtained conditions, the asymptotic storage capacity of the WOPL model will grow at the greatest rate under certain known stochastic meaning for AMNNs, and thus the WOPL model can achieve correct recalls for all fundamental memories. The representative computer simulations confirm the criterion and theoretical analysis.

Theoretical and experimental studies of reentry plasmas

NASA Technical Reports Server (NTRS)

Dunn, M. G.; Kang, S.

1973-01-01

A viscous shock-layer analysis was developed and used to calculate nonequilibrium-flow species distributions in the plasma layer of the RAM vehicle. The theoretical electron-density results obtained are in good agreement with those measured in flight. A circular-aperture flush-mounted antenna was used to obtain a comparison between theoretical and experimental antenna admittance in the presence of ionized boundary layers of low collision frequency. The electron-temperature and electron-density distributions in the boundary layer were independently measured. The antenna admittance was measured using a four-probe microwave reflectometer and these measured values were found to be in good agreement with those predicted. Measurements were also performed with another type of circular-aperture antenna and good agreement was obtained between the calculations and the experimental results. A theoretical analysis has been completed which permits calculation of the nonequilibrium, viscous shock-layer flow field for a sphere-cone body. Results are presented for two different bodies at several different altitudes illustrating the influences of bluntness and chemical nonequilibrium on several gas dynamic parameters of interest. Plane-wave transmission coefficients were calculated for an approximate space-shuttle body using a typical trajectory.

Observation of the Earth Liquid Core Resonance by Extensometers

NASA Astrophysics Data System (ADS)

Bán, Dóra; Mentes, Gyula; Kis, Márta; Koppán, András

2018-05-01

We performed Earth tidal measurements by quartz tube extensometers of the same type at several observatories (Budapest, Pécs, Sopronbánfalva in Hungary and Vyhne in Slovakia). In this paper, the first attempts to reveal the effect of the Free Core Nutation (FCN) from strain measurements are described. The effect of the FCN on the P1, K1, Ψ1 and Φ1 tidal waves were studied on the basis of tidal results obtained in four observatories. Effectiveness of the correction of tidal data for temperature, barometric pressure and ocean load was also investigated. The obtained K1/O1 ratios are close to the theoretical values with exception of the Pécs station. We found a discrepancy between the observed and theoretical P1/O1 values for all stations with exception of the Budapest station. It was found that the difference between the measured and theoretical Ψ1/O1 and Φ1/O1 ratios was very large independently of correction of the strain data. These discrepancies need further investigations. According to our results, fluid core resonance effects can also be detected by our quartz tube extensometers but correction of strain data for local effects is necessary.

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%.

Conjoint-measurement framework for the study of probabilistic information processing.

NASA Technical Reports Server (NTRS)

Wallsten, T. S.

1972-01-01

The theory of conjoint measurement described by Krantz et al. (1971) is shown to indicate how a descriptive model of human processing of probabilistic information built around Bayes' rule is to be tested and how it is to be used to obtain subjective scale values. Specific relationships concerning these scale values are shown to emerge, and the theoretical prospects resulting from this development are discussed.

Analysis of Vibrational Harmonic Response for Printing Double-Sheet Detecting System via ANSYS

NASA Astrophysics Data System (ADS)

Guo, Qiang; Cai, Ji-Fei; Wang, Yan; Zhang, Yang

In order to explore the influence of the harmonic response of system vibration upon the stability of the double-sheet detector system, the mathematical model of vibrational system is established via the mechanical dynamic theory. Vibrational system of double-sheet detector is studied by theoretical modeling, and the dynamic simulation to obtain the amplitude/phase frequency response curve of the system based on ANSYS is completed to make a comparison with the theoretical results. It is shown that the theoretical value is basically consistent with that calculated through ANSYS. Conclusion vibrational characteristics of double-sheet detection system is obtained quickly and accurately, and propound solving measures by some crucial factors, such as the harmonic load, mass and stiffness, which will affect the vibration of the system, contribute to the finite element method is applied to the complex multiple-degree-of-freedom system.

Structural, electronic, and elastic properties of CuFeS2: first-principles study

NASA Astrophysics Data System (ADS)

Zhou, Meng; Gao, Xiang; Cheng, Yan; Chen, Xiangrong; Cai, Lingcang

2015-03-01

The structural, electronic, and elastic properties of CuFeS2 have been investigated by using the generalized gradient approximation (GGA), GGA + U (on-site Coulomb repulsion energy), the local density approximation (LDA), and the LDA + U approach in the frame of density functional theory. It is shown that when the GGA + U formalism is selected with a U value of 3 eV for the 3d state of Fe, the calculated lattice constants agree well with the available experimental and other theoretical data. Our GGA + U calculations indicate that CuFeS2 is a semiconductor with a band gap of 0.552 eV and with a magnetic moment of 3.64 µB per Fe atom, which are well consistent with the experimental results. Combined with the density of states, the band structure characteristics of CuFeS2 have been analyzed and their origins have been specified, which reveals a hybridization existing between Fe-3d, Cu-3s, and S-3p, respectively. The charge and Mulliken population analyses indicate that CuFeS2 is a covalent crystal. Moreover, the calculated elastic constants prove that CuFeS2 is mechanically stable but anisotropic. The bulk modulus obtained from elastic constants is 87.1 GPa, which agrees well with the experimental value of 91 ± 15 GPa and better than the theoretical bulk modulus 74 GPa obtained from GGA method by Lazewski et al. The obtained shear modulus and Debye temperature are 21.0 GPa and 287 K, respectively, and the latter accords well with the available experimental value. It is expected that our work can provide useful information to further investigate CuFeS2 from both the experimental and theoretical sides.

Measurement of the Angular Distribution of the Electron from $$W \\to e + \

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

Ramos, Manuel Martin

1996-10-01

The goal of this thesis is to scan the extensive literature dealing with the properties of the W and Z bosons. Iit is clear that, besides the measurements confirming the weak interactions theory, no specific work related to the angular distributions of the emerging particles from the leptonic decay of the boson has been done. The aim of the work is to obtain experimentally the values of α 2, as function of the transverse momentum of the W, that appear in the expression 0.3 and to compare the values obtained with the theoretical predictions.

Measurement of the π 0 → e + e - γ Dalitz decay at the Mainz Microtron

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

Adlarson, P.; Afzal, F.; Aguar-Bartolomé, P.

The Dalitz decay π 0 → e +e -γ has been measured in the γp → π 0p reaction with the A2 tagged-photon facility at the Mainz Microtron, MAMI. The value obtained for the slope parameter of the π 0 electromagnetic transition form factor, a π= 0.030 ± 0.010 tot, is in agreement with existing measurements of this decay and with recent theoretical calculations. The uncertainty obtained in the value of a π is lower than in previous results based on the π 0 → e +e -γ decay.

Measurement of the π 0 → e + e - γ Dalitz decay at the Mainz Microtron

DOE PAGES

Adlarson, P.; Afzal, F.; Aguar-Bartolomé, P.; ...

2017-02-09

The Dalitz decay π 0 → e +e -γ has been measured in the γp → π 0p reaction with the A2 tagged-photon facility at the Mainz Microtron, MAMI. The value obtained for the slope parameter of the π 0 electromagnetic transition form factor, a π= 0.030 ± 0.010 tot, is in agreement with existing measurements of this decay and with recent theoretical calculations. The uncertainty obtained in the value of a π is lower than in previous results based on the π 0 → e +e -γ decay.

Gravity-darkening exponents in semi-detached binary systems from their photometric observations. II.

NASA Astrophysics Data System (ADS)

Djurašević, G.; Rovithis-Livaniou, H.; Rovithis, P.; Georgiades, N.; Erkapić, S.; Pavlović, R.

2006-01-01

This second part of our study concerning gravity-darkening presents the results for 8 semi-detached close binary systems. From the light-curve analysis of these systems the exponent of the gravity-darkening (GDE) for the Roche lobe filling components has been empirically derived. The method used for the light-curve analysis is based on Roche geometry, and enables simultaneous estimation of the systems' parameters and the gravity-darkening exponents. Our analysis is restricted to the black-body approximation which can influence in some degree the parameter estimation. The results of our analysis are: 1) For four of the systems, namely: TX UMa, β Per, AW Cam and TW Cas, there is a very good agreement between empirically estimated and theoretically predicted values for purely convective envelopes. 2) For the AI Dra system, the estimated value of gravity-darkening exponent is greater, and for UX Her, TW And and XZ Pup lesser than corresponding theoretical predictions, but for all mentioned systems the obtained values of the gravity-darkening exponent are quite close to the theoretically expected values. 3) Our analysis has proved generally that with the correction of the previously estimated mass ratios of the components within some of the analysed systems, the theoretical predictions of the gravity-darkening exponents for stars with convective envelopes are highly reliable. The anomalous values of the GDE found in some earlier studies of these systems can be considered as the consequence of the inappropriate method used to estimate the GDE. 4) The empirical estimations of GDE given in Paper I and in the present study indicate that in the light-curve analysis one can apply the recent theoretical predictions of GDE with high confidence for stars with both convective and radiative envelopes.

Determining photon energy absorption parameters for different soil samples

PubMed Central

Kucuk, Nil; Tumsavas, Zeynal; Cakir, Merve

2013-01-01

The mass attenuation coefficients (μs) for five different soil samples were measured at 661.6, 1173.2 and 1332.5 keV photon energies. The soil samples were separately irradiated with 137Cs and 60Co (370 kBq) radioactive point gamma sources. The measurements were made by performing transmission experiments with a 2″ × 2″ NaI(Tl) scintillation detector, which had an energy resolution of 7% at 0.662 MeV for the gamma-rays from the decay of 137Cs. The effective atomic numbers (Zeff) and the effective electron densities (Neff) were determined experimentally and theoretically using the obtained μs values for the soil samples. Furthermore, the Zeff and Neff values of the soil samples were computed for the total photon interaction cross-sections using theoretical data over a wide energy region ranging from 1 keV to 15 MeV. The experimental values of the soils were found to be in good agreement with the theoretical values. Sandy loam and sandy clay loam soils demonstrated poor photon energy absorption characteristics. However, clay loam and clay soils had good photon energy absorption characteristics. PMID:23179375

Nonseparable Werner states in spontaneous parametric down-conversion

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

Caminati, Marco; De Martini, Francesco; Perris, Riccardo

2006-03-15

The multiphoton states generated by high-gain spontaneous parametric down-conversion (SPDC) in the presence of large losses are investigated theoretically and experimentally. The explicit form for the two-photon output state has been found to exhibit a Werner structure very resilient to losses for any value of the nonlinear gain parameter g. The theoretical results are found to be in agreement with experimental data obtained by 'entanglement witness' methods and by the quantum tomography of the state generated by a high-g SPDC.

Measurement of strains at high temperatures by means of electro-optics holography

NASA Astrophysics Data System (ADS)

Sciammarella, Cesar A.; Bhat, G.; Vaitekunas, Jeffrey

Electro-optics holographic-moire interferometry is used to measure strains at temperatures up to 1000 C. A description of the instrumentation developed to carry out the measurements is given. The data processing technique is also explained. Main problems encountered in recording patterns at high temperatures are analyzed and possible solutions are outlined. Optical results are compared with strain gage values obtained with instrumented specimens and with theoretical results. Very good agreement is found between optical, strain gage and theoretical results.

Measurement of strains at high temperatures by means of electro-optics holography

NASA Technical Reports Server (NTRS)

Sciammarella, Cesar A.; Bhat, G.; Vaitekunas, Jeffrey

1991-01-01

Electro-optics holographic-moire interferometry is used to measure strains at temperatures up to 1000 C. A description of the instrumentation developed to carry out the measurements is given. The data processing technique is also explained. Main problems encountered in recording patterns at high temperatures are analyzed and possible solutions are outlined. Optical results are compared with strain gage values obtained with instrumented specimens and with theoretical results. Very good agreement is found between optical, strain gage and theoretical results.

Characterization of Forest Opacity Using Multi-Angular Emission and Backscatter Data

NASA Technical Reports Server (NTRS)

Kurum, Mehmet; O'Neill, Peggy; Lang, Roger H.; Joseph, Alicia T.; Cosh, Michael H.; Jackson, Thomas J.

2010-01-01

This paper discusses the results from a series of field experiments using ground-based L-band microwave active/passive sensors. Three independent approaches are employed to the microwave data to determine vegetation opacity of coniferous trees. First, a zero-order radiative transfer model is fitted to multi-angular microwave emissivity data in a least-square sense to provide "effective" vegetation optical depth. Second, a ratio between radar backscatter measurements with the corner reflector under trees and in an open area is calculated to obtain "measured" tree propagation characteristics. Finally, the "theoretical" propagation constant is determined by forward scattering theorem using detailed measurements of size/angle distributions and dielectric constants of the tree constituents (trunk, branches, and needles). The results indicate that "effective" values underestimate attenuation values compared to both "theoretical" and "measured" values.

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

NASA Technical Reports Server (NTRS)

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

1988-01-01

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

Charles' Law of Gases.

ERIC Educational Resources Information Center

Petty, John T.

1995-01-01

Describes an experiment that uses air to test Charles' law. Reinforces the student's intuitive feel for Charles' law with quantitative numbers they can see, introduces the idea of extrapolating experimental data to obtain a theoretical value, and gives a physical quantitative meaning to the concept of absolute zero. (JRH)

Structure, IR and Raman spectra of phosphotrihydrazide studied by DFT

NASA Astrophysics Data System (ADS)

Furer, V. L.; Vandyukov, A. E.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.

2016-09-01

The FTIR and FT Raman measurements of the phosphotrihydrazide (S)P[N(Me)-NH2]3 have been performed. This compound is a zero generation dendrimer G0 with terminal amine groups. Structural optimization and normal mode analysis were obtained for G0 by the density functional theory (DFT). Optimized geometric bond length and angles obtained by DFT show good agreement with experiment. The amine terminal groups are characterized by the well-defined bands at 3321, 3238, 1614 cm- 1 in the experimental IR spectrum and by bands at 3327, 3241 cm- 1 in the Raman spectrum of G0. The experimental frequencies of asymmetric and symmetric NH2 stretching vibrations of amine group are lower than theoretical values due to intramolecular Nsbnd H ⋯ S hydrogen bond. This hydrogen bond is also responsible for higher experimental infrared intensity of these bands as compared with theoretical values. Relying on DFT calculations a complete vibrational assignment is proposed for the studied dendrimer.

Information-theoretic indices usage for the prediction and calculation of octanol-water partition coefficient.

PubMed

Persona, Marek; Kutarov, Vladimir V; Kats, Boris M; Persona, Andrzej; Marczewska, Barbara

2007-01-01

The paper describes the new prediction method of octanol-water partition coefficient, which is based on molecular graph theory. The results obtained using the new method are well correlated with experimental values. These results were compared with the ones obtained by use of ten other structure correlated methods. The comparison shows that graph theory can be very useful in structure correlation research.

Study of phenomena related to the sintering process of silicon nitride at atmospheric pressure

NASA Technical Reports Server (NTRS)

Bertani, A.

1982-01-01

A procedure was perfected for the production of components used in engineering applications of silicon nitride. Particles of complex geometry that combine remarkable mechanical properties with a high density are obtained. The process developed, in contrast to the "hot pressing" method, does not use external pressures, and in contrast to the reaction bonding method, final densities close to the theoretical value are obtained.

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.

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.

Quasi-particle properties from tunneling in the v = 5/2 fractional quantum Hall state.

PubMed

Radu, Iuliana P; Miller, J B; Marcus, C M; Kastner, M A; Pfeiffer, L N; West, K W

2008-05-16

Quasi-particles with fractional charge and statistics, as well as modified Coulomb interactions, exist in a two-dimensional electron system in the fractional quantum Hall (FQH) regime. Theoretical models of the FQH state at filling fraction v = 5/2 make the further prediction that the wave function can encode the interchange of two quasi-particles, making this state relevant for topological quantum computing. We show that bias-dependent tunneling across a narrow constriction at v = 5/2 exhibits temperature scaling and, from fits to the theoretical scaling form, extract values for the effective charge and the interaction parameter of the quasi-particles. Ranges of values obtained are consistent with those predicted by certain models of the 5/2 state.

NMR absolute shielding scale and nuclear magnetic dipole moment of (207)Pb.

PubMed

Adrjan, Bożena; Makulski, Włodzimierz; Jackowski, Karol; Demissie, Taye B; Ruud, Kenneth; Antušek, Andrej; Jaszuński, Michał

2016-06-28

An absolute shielding scale is proposed for (207)Pb nuclear magnetic resonance (NMR) spectroscopy. It is based on ab initio calculations performed on an isolated tetramethyllead Pb(CH3)4 molecule and the assignment of the experimental resonance frequency from the gas-phase NMR spectra of Pb(CH3)4, extrapolated to zero density of the buffer gas to obtain the result for an isolated molecule. The computed (207)Pb shielding constant is 10 790 ppm for the isolated molecule, leading to a shielding of 10799.7 ppm for liquid Pb(CH3)4 which is the accepted reference standard for (207)Pb NMR spectra. The new experimental and theoretical data are used to determine μ((207)Pb), the nuclear magnetic dipole moment of (207)Pb, by applying the standard relationship between NMR frequencies, shielding constants and nuclear moments of two nuclei in the same external magnetic field. Using the gas-phase (207)Pb and (reference) proton results and the theoretical value of the Pb shielding in Pb(CH3)4, we find μ((207)Pb) = 0.59064 μN. The analysis of new experimental and theoretical data obtained for the Pb(2+) ion in water solutions provides similar values of μ((207)Pb), in the range of 0.59000-0.59131 μN.

A theoretical study of diurnal shift in reflection height of VLF waves using IRI electron density model

NASA Astrophysics Data System (ADS)

Madhavi Latha, T.; Peddi Naidu, P.; Madhusudhana Rao, D. N.; Indira Devi, M.

2012-11-01

Electron density profiles for the International Reference Ionosphere (IRI) 2001 and 2007 models have been utilized in evaluating the D-region conductivity parameter in earth ionosphere wave guide calculations. The day to night shift in reflection height of very low frequency (VLF) waves has been calculated using D-region conductivities derived from IRI models and the results are compared with those obtained from phase variation measurements of VLF transmissions from Rugby (England) made at Visakhapatnam (India). The values derived from the models are found to be much lower than those obtained from the experimental measurements. The values derived from the IRI models are in good agreement with those obtained from exponential conductivity model.

Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics.

PubMed

Eddy, Nnabuk O; Ibok, Udo J; Ebenso, Eno E; El Nemr, Ahmed; El Ashry, El Sayed H

2009-09-01

The inhibition efficiency of some antibiotics against mild steel corrosion was studied using weight loss and quantum chemical techniques. Values of inhibition efficiency obtained from weight loss measurements correlated strongly with theoretical values obtained through semi empirical calculations. High correlation coefficients were also obtained between inhibition efficiency of the antibiotics and some quantum chemical parameters, including frontier orbital (E (HOMO) and E (LUMO)), dipole moment, log P, TNC and LSER parameters (critical volume and dipolar-polarisability factor), which indicated that these parameters affect the inhibition efficiency of the compounds. It was also found that quantitative structure activity relation can be used to adequately predict the inhibition effectiveness of these compounds.

Theoretical calculation of pKa reveals an important role of Arg205 in the activity and stability of Streptomyces sp. N174 chitosanase.

PubMed

Fukamizo, T; Juffer, A H; Vogel, H J; Honda, Y; Tremblay, H; Boucher, I; Neugebauer, W A; Brzezinski, R

2000-08-18

Based on the crystal structure of chitosanase from Streptomyces sp. N174, we have calculated theoretical pK(a) values of the ionizable groups of this protein using a combination of the boundary element method and continuum electrostatics. The pK(a) value obtained for Arg(205), which is located in the catalytic cleft, was abnormally high (>20.0), indicating that the guanidyl group may interact strongly with nearby charges. Chitosanases possessing mutations in this position (R205A, R205H, and R205Y), produced by Streptomyces lividans expression system, were found to have less than 0.3% of the activity of the wild type enzyme and to possess thermal stabilities 4-5 kcal/mol lower than that of the wild type protein. In the crystal structure, the Arg(205) side chain is in close proximity to the Asp(145) side chain (theoretical pK(a), -1.6), which is in turn close to the Arg(190) side chain (theoretical pK(a), 17.7). These theoretical pK(a) values are abnormal, suggesting that both of these residues may participate in the Arg(205) interaction network. Activity and stability experiments using Asp(145)- and Arg(190)-mutated chitosanases (D145A and R190A) provide experimental data supporting the hypothesis derived from the theoretical pK(a) data and prompt the conclusion that Arg(205) forms a strong interaction network with Asp(145) and Arg(190) that stabilizes the catalytic cleft.

Biot theory and acoustical properties of high porosity fibrous materials and plastic foams

NASA Technical Reports Server (NTRS)

Allard, J.; Aknine, A.

1987-01-01

Experimental values of acoustic wave propagation constant and characteristic impedance in fibrous materials, and normal absorption for two plastic foams, were compared to theoretical predictions obtained with Biot's theory. The best agreement was observed for fibrous materials between Biot's theory and Delany and Bazley experiments for a nearly zero mass coupling parameter. For foams, the lambda/4 structure resonance effect on absorption was calculated by using four-pole modelling of the medium. A significant mass coupling parameter is then necessary for obtaining agreement between the behavior of the measured absorption coefficients and the theoretical predictions. It is shown how the formalism used for predicting foams absorption coefficients may be used for studying the acoustic behavior of multi-layered media.

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.

Simulation and experimental measurement of radon activity using a multichannel silicon-based radiation detector.

PubMed

Ozdemir, F B; Selcuk, A B; Ozkorucuklu, S; Alpat, A B; Ozdemir, T; Ӧzek, N

2018-05-01

In this study, high-precision radiation detector (HIPRAD), a new-generation semiconductor microstrip detector, was used for detecting radon (Rn-222) activity. The aim of this study was to detect radon (Rn-222) activity experimentally by measuring the energy of particles in this detector. Count-ADC channel, eta-charge, and dose-response values were experimentally obtained using HIPRAD. The radon simulation in the radiation detector was theoretically performed using the Geant4 software package. The obtained radioactive decay, energy generation, energy values, and efficiency values of the simulation were plotted using the root program. The new-generation radiation detector proved to have 95% reliability according to the obtained dose-response graphs. The experimental and simulation results were found to be compatible with each other and with the radon decays and literature studies. Copyright © 2018 Elsevier Ltd. All rights reserved.

Bicarbonate Values for Healthy Residents Living in Cities Above 1500 Meters of Altitude: A Theoretical Model and Systematic Review.

PubMed

Ramirez-Sandoval, Juan C; Castilla-Peón, Maria F; Gotés-Palazuelos, José; Vázquez-García, Juan C; Wagner, Michael P; Merelo-Arias, Carlos A; Vega-Vega, Olynka; Rincón-Pedrero, Rodolfo; Correa-Rotter, Ricardo

2016-06-01

Ramirez-Sandoval, Juan C., Maria F. Castilla-Peón, José Gotés-Palazuelos, Juan C. Vázquez-García, Michael P. Wagner, Carlos A. Merelo-Arias, Olynka Vega-Vega, Rodolfo Rincón-Pedrero, and Ricardo Correa-Rotter. Bicarbonate values for healthy residents living in cities above 1500 m of altitude: a theoretical model and systematic review. High Alt Med Biol. 17:85-92, 2016.-Plasma bicarbonate (HCO3(-)) concentration is the main value used to assess the metabolic component of the acid-base status. There is limited information regarding plasma HCO3(-) values adjusted for altitude for people living in cities at high altitude defined as 1500 m (4921 ft) or more above sea level. Our aim was to estimate the plasma HCO3(-) concentration in residents of cities at these altitudes using a theoretical model and compare these values with HCO3(-) values found on a systematic review, and with those venous CO2 values obtained in a sample of 633 healthy individuals living at an altitude of 2240 m (7350 ft). We calculated the PCO2 using linear regression models and calculated plasma HCO3(-) according to the Henderson-Hasselbalch equation. Results show that HCO3(-) concentration falls as the altitude of the cities increase. For each 1000 m of altitude above sea level, HCO3(-) decreases to 0.55 and 1.5 mEq/L in subjects living at sea level with acute exposure to altitude and in subjects acclimatized to altitude, respectively. Estimated HCO3(-) values from the theoretical model were not different to HCO3(-) values found in publications of a systematic review or with venous total CO2 measurements in our sample. Altitude has to be taken into consideration in the calculation of HCO3(-) concentrations in cities above 1500 m to avoid an overdiagnosis of acid-base disorders in a given individual.

Young's Modulus of Wurtzite and Zinc Blende InP Nanowires.

PubMed

Dunaevskiy, Mikhail; Geydt, Pavel; Lähderanta, Erkki; Alekseev, Prokhor; Haggrén, Tuomas; Kakko, Joona-Pekko; Jiang, Hua; Lipsanen, Harri

2017-06-14

The Young's modulus of thin conical InP nanowires with either wurtzite or mixed "zinc blende/wurtzite" structures was measured. It has been shown that the value of Young's modulus obtained for wurtzite InP nanowires (E [0001] = 130 ± 30 GPa) was similar to the theoretically predicted value for the wurtzite InP material (E [0001] = 120 ± 10 GPa). The Young's modulus of mixed "zinc blende/wurtzite" InP nanowires (E [111] = 65 ± 10 GPa) appeared to be 40% less than the theoretically predicted value for the zinc blende InP material (E [111] = 110 GPa). An advanced method for measuring the Young's modulus of thin and flexible nanostructures is proposed. It consists of measuring the flexibility (the inverse of stiffness) profiles 1/k(x) by the scanning probe microscopy with precise control of loading force in nanonewton range followed by simulations.

Minority carrier diffusion length and edge surface-recombination velocity in InP

NASA Technical Reports Server (NTRS)

Hakimzadeh, Roshanak; Bailey, Sheila G.

1993-01-01

A scanning electron microscope was used to obtain the electron-beam-induced current (EBIC) profiles in InP specimens containing a Schottky barrier perpendicular to the scanned (edge) surface. An independent technique was used to measure the edge surface-recombination velocity. These values were used in a fit of the experimental EBIC data with a theoretical expression for normalized EBIC (Donolato, 1982) to obtain the electron (minority carrier) diffusion length.

Gas loading of graphene-quartz surface acoustic wave devices

NASA Astrophysics Data System (ADS)

Whitehead, E. F.; Chick, E. M.; Bandhu, L.; Lawton, L. M.; Nash, G. R.

2013-08-01

Graphene was transferred to the propagation path of quartz surface acoustic wave devices and the attenuation due to gas loading of air and argon measured at 70 MHz and 210 MHz and compared to devices with no graphene. Under argon loading, there was no significant difference between the graphene and non-graphene device and the values of measured attenuation agree well with those calculated theoretically. Under air loading, at 210 MHz, there was a significant difference between the non-graphene and graphene devices, with the average value of attenuation obtained with the graphene devices being approximately twice that obtained from the bare quartz devices.

A theoretical relation between the celerity and trace velocity of infrasonic phases.

PubMed

Lonzaga, Joel B

2015-09-01

This paper presents a relationship between the celerity and trace velocity of infrasound signals propagating in a stratified, windy atmosphere. Despite their importance, known celerity values have only been determined empirically. An infrasonic phase (I-phase) diagram is developed which is useful in identifying different I-phases. Such an I-phase diagram allows for the prediction of the range of values of the celerity and trace velocity for each I-phase. The phase diagram can easily be extended to underwater acoustic and acoustic-gravity waves. An I-phase diagram is compared with data obtained from a ground-truth event where qualitative agreement is obtained.

An efficient method for the computation of Legendre moments.

PubMed

Yap, Pew-Thian; Paramesran, Raveendran

2005-12-01

Legendre moments are continuous moments, hence, when applied to discrete-space images, numerical approximation is involved and error occurs. This paper proposes a method to compute the exact values of the moments by mathematically integrating the Legendre polynomials over the corresponding intervals of the image pixels. Experimental results show that the values obtained match those calculated theoretically, and the image reconstructed from these moments have lower error than that of the conventional methods for the same order. Although the same set of exact Legendre moments can be obtained indirectly from the set of geometric moments, the computation time taken is much longer than the proposed method.

Stability of wave processes in a rotating electrically conducting fluid

NASA Astrophysics Data System (ADS)

Peregudin, S. I.; Peregudina, E. S.; Kholodova, S. E.

2018-05-01

The paper puts forward a mathematical model of dynamics of spatial large-scale motions in a rotating layer of electrically conducting incompressible perfect fluid of variable depth with due account of dissipative effects. The resulting boundary-value problem is reduced to a vector system of partial differential equations for any values of the Reynolds number. Theoretical analysis of the so-obtained analytical solution reveals the effect of the magnetic field diffusion on the stability of the wave mode — namely, with the removed external magnetic field, the diffusion of the magnetic field promotes its damping. Besides, a criterion of stability of a wave mode is obtained.

Investigation of a liquid-fed water resistojet plume

NASA Technical Reports Server (NTRS)

Manzella, D. H.; Carney, L. M.

1989-01-01

Measurements of mass flux and flow angle were taken throughout the forward flow region of the exhaust of a liquid-fed water resistojet using a quartz crystal microbalance (QCM). The resistojet operated at a mass flow rate of 0.1 g/s with a power input of 330 Watts. Measured values were compared to theoretical predictions obtained by employing a source flow approximation. Excellent agreement between predicted and measured mass flux values was attained; however, this agreement was highly dependent on knowledge of nozzle flow conditions. Measurements of the temperature at which the exhaust condensed on the QCM were obtained as a function of incident mass flux.

Wave transmission approach based on modal analysis for embedded mechanical systems

NASA Astrophysics Data System (ADS)

Cretu, Nicolae; Nita, Gelu; Ioan Pop, Mihail

2013-09-01

An experimental method for determining the phase velocity in small solid samples is proposed. The method is based on measuring the resonant frequencies of a binary or ternary solid elastic system comprising the small sample of interest and a gauge material of manageable size. The wave transmission matrix of the combined system is derived and the theoretical values of its eigenvalues are used to determine the expected eigenfrequencies that, equated with the measured values, allow for the numerical estimation of the phase velocities in both materials. The known phase velocity of the gauge material is then used to asses the accuracy of the method. Using computer simulation and the experimental values for phase velocities, the theoretical values for the eigenfrequencies of the eigenmodes of the embedded elastic system are obtained, to validate the method. We conclude that the proposed experimental method may be reliably used to determine the elastic properties of small solid samples whose geometries do not allow a direct measurement of their resonant frequencies.

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.

Investigation at supersonic and subsonic Mach numbers of auxiliary inlets supplying secondary air flow to ejector exhaust nozzles

NASA Technical Reports Server (NTRS)

Hearth, Donald P; Cubbison, Robert W

1956-01-01

The results indicated increases in auxiliary-inlet pressure recovery with increases in scoop height relative to the boundary-layer thickness. The pressure recovery increased at about the same rate as theoretically predicted for an inlet in a boundary layer having a one-seventh power profile, but was only about 0.68 to 0.75 of the theoretically obtainable values. Under some operating conditions, flow from the primary jet was exhausted through the auxiliary inlet. This phenomenon could be predicted from the ejector pumping characteristics.

A Maximum Muscle Strength Prediction Formula Using Theoretical Grade 3 Muscle Strength Value in Daniels et al.'s Manual Muscle Test, in Consideration of Age: An Investigation of Hip and Knee Joint Flexion and Extension.

PubMed

Usa, Hideyuki; Matsumura, Masashi; Ichikawa, Kazuna; Takei, Hitoshi

2017-01-01

This study attempted to develop a formula for predicting maximum muscle strength value for young, middle-aged, and elderly adults using theoretical Grade 3 muscle strength value (moment fair: M f )-the static muscular moment to support a limb segment against gravity-from the manual muscle test by Daniels et al. A total of 130 healthy Japanese individuals divided by age group performed isometric muscle contractions at maximum effort for various movements of hip joint flexion and extension and knee joint flexion and extension, and the accompanying resisting force was measured and maximum muscle strength value (moment max, M m ) was calculated. Body weight and limb segment length (thigh and lower leg length) were measured, and M f was calculated using anthropometric measures and theoretical calculation. There was a linear correlation between M f and M m in each of the four movement types in all groups, excepting knee flexion in elderly. However, the formula for predicting maximum muscle strength was not sufficiently compatible in middle-aged and elderly adults, suggesting that the formula obtained in this study is applicable in young adults only.

A Maximum Muscle Strength Prediction Formula Using Theoretical Grade 3 Muscle Strength Value in Daniels et al.'s Manual Muscle Test, in Consideration of Age: An Investigation of Hip and Knee Joint Flexion and Extension

PubMed Central

Matsumura, Masashi; Ichikawa, Kazuna; Takei, Hitoshi

2017-01-01

This study attempted to develop a formula for predicting maximum muscle strength value for young, middle-aged, and elderly adults using theoretical Grade 3 muscle strength value (moment fair: Mf)—the static muscular moment to support a limb segment against gravity—from the manual muscle test by Daniels et al. A total of 130 healthy Japanese individuals divided by age group performed isometric muscle contractions at maximum effort for various movements of hip joint flexion and extension and knee joint flexion and extension, and the accompanying resisting force was measured and maximum muscle strength value (moment max, Mm) was calculated. Body weight and limb segment length (thigh and lower leg length) were measured, and Mf was calculated using anthropometric measures and theoretical calculation. There was a linear correlation between Mf and Mm in each of the four movement types in all groups, excepting knee flexion in elderly. However, the formula for predicting maximum muscle strength was not sufficiently compatible in middle-aged and elderly adults, suggesting that the formula obtained in this study is applicable in young adults only. PMID:28133549

The Hubbard Model and Piezoresistivity

NASA Astrophysics Data System (ADS)

Celebonovic, V.; Nikolic, M. G.

2018-02-01

Piezoresistivity was discovered in the nineteenth century. Numerous applications of this phenomenon exist nowadays. The aim of the present paper is to explore the possibility of applying the Hubbard model to theoretical work on piezoresistivity. Results are encouraging, in the sense that numerical values of the strain gauge obtained by using the Hubbard model agree with results obtained by other methods. The calculation is simplified by the fact that it uses results for the electrical conductivity of 1D systems previously obtained within the Hubbard model by one of the present authors.

Evaluation and validation of the diagnostic value of the apparent diffusion coefficient for differentiating early-stage endometrial carcinomas from benign mimickers at 3T MRI.

PubMed

Wang, Xue; Zhao, Yu; Hu, Yumin; Zhou, Yongjin; Ye, Xinjian; Liu, Kun; Bai, Guanghui; Guo, Anna; Du, Meimei; Jiang, Lezhen; Wang, Jinhong; Yan, Zhihan

2017-07-11

Previous researchers obtained various apparent diffusion coefficient (ADC) cutoff values to differentiate endometrial carcinoma from benign mimickers with 1.5T magnetic resonance imaging (MRI). Few studies have used 3T MRI or validated the effectiveness of these cutoff ADC values prospectively. This study was designed in two stages to obtain a cutoff ADC value at 3T MRI and to validate prospectively the role of the ADC value. First, we conducted a retrospective study of 60 patients to evaluate the diagnostic value of ADC by obtain a theoretical cutoff ADC value for differentiating between benign and malignant endometrial lesions. Student's t test revealed that ADC values for stage I endometrial carcinomas were significantly lower than those for benign lesions. The area under the curve value of the receiver operating characteristic curve was 0.993, and the cutoff ADC value was 0.98 × 10-3 mm2/s. The sensitivity, specificity, and overall accuracy of diagnosing stage I endometrial carcinoma were 100%, 97.1%, and 98.3%, respectively. Second, we conducted a prospective study of 26 patients to validate the use of the cutoff ADC value obtained in the study's first stage. The sensitivity, specificity, and overall accuracy for differentiating malignant from benign endometrial lesions based on the cutoff ADC value obtained earlier were as follows: radiologist 1 attained 86.67%, 100.0%, and 92.31%, respectively; radiologist 2 attained 86.67%, 91.0%, and 88.5%, respectively. Our results suggest that ADC values could be a potential biomarker for use as a quantitative and qualitative tool for differentiating between early-stage endometrial carcinomas and benign mimickers.

Evaluation and validation of the diagnostic value of the apparent diffusion coefficient for differentiating early-stage endometrial carcinomas from benign mimickers at 3T MRI

PubMed Central

Hu, Yumin; Zhou, Yongjin; Ye, Xinjian; Liu, Kun; Bai, Guanghui; Guo, Anna; Du, Meimei; Jiang, Lezhen

2017-01-01

Previous researchers obtained various apparent diffusion coefficient (ADC) cutoff values to differentiate endometrial carcinoma from benign mimickers with 1.5T magnetic resonance imaging (MRI). Few studies have used 3T MRI or validated the effectiveness of these cutoff ADC values prospectively. This study was designed in two stages to obtain a cutoff ADC value at 3T MRI and to validate prospectively the role of the ADC value. First, we conducted a retrospective study of 60 patients to evaluate the diagnostic value of ADC by obtain a theoretical cutoff ADC value for differentiating between benign and malignant endometrial lesions. Student's t test revealed that ADC values for stage I endometrial carcinomas were significantly lower than those for benign lesions. The area under the curve value of the receiver operating characteristic curve was 0.993, and the cutoff ADC value was 0.98 × 10−3 mm2/s. The sensitivity, specificity, and overall accuracy of diagnosing stage I endometrial carcinoma were 100%, 97.1%, and 98.3%, respectively. Second, we conducted a prospective study of 26 patients to validate the use of the cutoff ADC value obtained in the study's first stage. The sensitivity, specificity, and overall accuracy for differentiating malignant from benign endometrial lesions based on the cutoff ADC value obtained earlier were as follows: radiologist 1 attained 86.67%, 100.0%, and 92.31%, respectively; radiologist 2 attained 86.67%, 91.0%, and 88.5%, respectively. Our results suggest that ADC values could be a potential biomarker for use as a quantitative and qualitative tool for differentiating between early-stage endometrial carcinomas and benign mimickers. PMID:28634318

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.

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.

Prediction of Phase Separation of Immiscible Ga-Tl Alloys

NASA Astrophysics Data System (ADS)

Kim, Yunkyum; Kim, Han Gyeol; Kang, Youn-Bae; Kaptay, George; Lee, Joonho

2017-06-01

Phase separation temperature of Ga-Tl liquid alloys was investigated using the constrained drop method. With this method, density and surface tension were investigated together. Despite strong repulsive interactions, molar volume showed ideal mixing behavior, whereas surface tension of the alloy was close to that of pure Tl due to preferential adsorption of Tl. Phase separation temperatures and surface tension values obtained with this method were close to the theoretically calculated values using three different thermodynamic models.

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.

A comprehensive evaluation of factors that influence the spin polarization of electrons emitted from bulk GaAs photocathodes

DOE PAGES

Liu, Wei; Poelker, Matt; Peng, Xincun; ...

2017-07-19

Here, the degree of polarization of photoemitted electrons extracted from bulk unstrained GaAs photocathodes is usually considerably less than the theoretical maximum value of 50%, as a result of depolarization mechanisms that originate within the photocathode material and at the vacuum surface interface. This paper provides a comprehensive review of depolarization mechanisms and presents a systematic experimental evaluation of polarization sensitivities to temperature, dopant density, quantum efficiency, and crystal orientation. The highest measured polarization was similar to 50%, consistent with the maximum theoretical value, obtained from a photocathode sample with relatively low dopant concentration and cooled to 77 K. Inmore » general, measurements indicate electron spin polarization can be enhanced at the expense of photoelectron yield (or quantum efficiency).« less

A comprehensive evaluation of factors that influence the spin polarization of electrons emitted from bulk GaAs photocathodes

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

Liu, Wei; Poelker, Matt; Peng, Xincun

Here, the degree of polarization of photoemitted electrons extracted from bulk unstrained GaAs photocathodes is usually considerably less than the theoretical maximum value of 50%, as a result of depolarization mechanisms that originate within the photocathode material and at the vacuum surface interface. This paper provides a comprehensive review of depolarization mechanisms and presents a systematic experimental evaluation of polarization sensitivities to temperature, dopant density, quantum efficiency, and crystal orientation. The highest measured polarization was similar to 50%, consistent with the maximum theoretical value, obtained from a photocathode sample with relatively low dopant concentration and cooled to 77 K. Inmore » general, measurements indicate electron spin polarization can be enhanced at the expense of photoelectron yield (or quantum efficiency).« less

Second- and third-order nonlinear optical properties of unsubstituted and mono-substituted chalcones

NASA Astrophysics Data System (ADS)

Abegão, Luis M. G.; Fonseca, Ruben D.; Santos, Francisco A.; Souza, Gabriela B.; Barreiros, André Luis B. S.; Barreiros, Marizeth L.; Alencar, M. A. R. C.; Mendonça, Cleber R.; Silva, Daniel L.; De Boni, Leonardo; Rodrigues, J. J.

2016-03-01

This work describes the second and third orders of nonlinear optics properties of unsubstituted chalcone (C15H12O) and mono-substituted chalcone (C16H14O2) in solution, using hyper-Rayleigh scattering and Z-Scan techniques to determine the first molecular hyperpolarizability (β) and the two-photon absorption (2PA) cross section respectively. β Values of 25.4 × 10-30 esu and 31.6 × 10-30 esu, for unsubstituted and mono-substituted chalcone, respectively, dissolved in methanol have been obtained. The highest values of 2PA cross-sections obtained were 9 GM and 14 GM for unsubstituted and mono-substituted chalcone, respectively. The experimental 2PA cross sections obtained for each chalcone are in good agreement with theoretical results.

Species richness in soil bacterial communities: a proposed approach to overcome sample size bias.

PubMed

Youssef, Noha H; Elshahed, Mostafa S

2008-09-01

Estimates of species richness based on 16S rRNA gene clone libraries are increasingly utilized to gauge the level of bacterial diversity within various ecosystems. However, previous studies have indicated that regardless of the utilized approach, species richness estimates obtained are dependent on the size of the analyzed clone libraries. We here propose an approach to overcome sample size bias in species richness estimates in complex microbial communities. Parametric (Maximum likelihood-based and rarefaction curve-based) and non-parametric approaches were used to estimate species richness in a library of 13,001 near full-length 16S rRNA clones derived from soil, as well as in multiple subsets of the original library. Species richness estimates obtained increased with the increase in library size. To obtain a sample size-unbiased estimate of species richness, we calculated the theoretical clone library sizes required to encounter the estimated species richness at various clone library sizes, used curve fitting to determine the theoretical clone library size required to encounter the "true" species richness, and subsequently determined the corresponding sample size-unbiased species richness value. Using this approach, sample size-unbiased estimates of 17,230, 15,571, and 33,912 were obtained for the ML-based, rarefaction curve-based, and ACE-1 estimators, respectively, compared to bias-uncorrected values of 15,009, 11,913, and 20,909.

A comprehensive study of g-factors, elastic, structural and electronic properties of III-V semiconductors using hybrid-density functional theory

NASA Astrophysics Data System (ADS)

Bastos, Carlos M. O.; Sabino, Fernando P.; Sipahi, Guilherme M.; Da Silva, Juarez L. F.

2018-02-01

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on an equal footing, is due to the unphysical self-interaction problem that mainly affects the band gap and spin-orbit splitting (SOC) in semiconductors and, in particular, III-V systems with similar magnitude of the band gap and SOC. In this work, we report a consistent study of the structural and electronic properties of the III-V semiconductors by using the screening hybrid-density functional theory framework, by fitting the α parameters for 12 different III-V compounds, namely, AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, GaSb, InN, InP, InAs, and InSb, to minimize the deviation between the theoretical and experimental values of the band gap and SOC. Structural relaxation effects were also included. Except for AlP, whose α = 0.127, we obtained α values that ranged from 0.209 to 0.343, which deviate by less than 0.1 from the universal value of 0.25. Our results for the lattice parameter and elastic constants indicate that the fitting of α does not affect those structural parameters when compared with the HSE06 functional, where α = 0.25. Our analysis of the band structure based on the k ṡ p method shows that the effective masses are in agreement with the experimental values, which can be attributed to the simultaneous fitting of the band gap and SOC. Also, we estimate the values of g-factors, extracted directly from the band structure, which are close to experimental results, which indicate that the obtained band structure produced a realistic set of k ṡ p parameters.

Metal artifact reduction through MVCBCT and kVCT in radiotherapy

NASA Astrophysics Data System (ADS)

Liugang, Gao; Hongfei, Sun; Xinye, Ni; Mingming, Fang; Zheng, Cao; Tao, Lin

2016-11-01

This study proposes a new method for removal of metal artifacts from megavoltage cone beam computed tomography (MVCBCT) and kilovoltage CT (kVCT) images. Both images were combined to obtain prior image, which was forward projected to obtain surrogate data and replace metal trace in the uncorrected kVCT image. The corrected image was then reconstructed through filtered back projection. A similar radiotherapy plan was designed using the theoretical CT image, the uncorrected kVCT image, and the corrected image. The corrected images removed most metal artifacts, and the CT values were accurate. The corrected image also distinguished the hollow circular hole at the center of the metal. The uncorrected kVCT image did not display the internal structure of the metal, and the hole was misclassified as metal portion. Dose distribution calculated based on the corrected image was similar to that based on the theoretical CT image. The calculated dose distribution also evidently differed between the uncorrected kVCT image and the theoretical CT image. The use of the combined kVCT and MVCBCT to obtain the prior image can distinctly improve the quality of CT images containing large metal implants.

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

NASA Astrophysics Data System (ADS)

Ryoo, H.; Jeon, W.

2018-03-01

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

Noise and disturbance of qubit measurements: An information-theoretic characterization

NASA Astrophysics Data System (ADS)

Abbott, Alastair A.; Branciard, Cyril

2016-12-01

Information-theoretic definitions for the noise associated with a quantum measurement and the corresponding disturbance to the state of the system have recently been introduced [F. Buscemi et al., Phys. Rev. Lett. 112, 050401 (2014), 10.1103/PhysRevLett.112.050401]. These definitions are invariant under relabeling of measurement outcomes, and lend themselves readily to the formulation of state-independent uncertainty relations both for the joint estimate of observables (noise-noise relations) and the noise-disturbance tradeoff. Here we derive such relations for incompatible qubit observables, which we prove to be tight in the case of joint estimates, and present progress towards fully characterizing the noise-disturbance tradeoff. In doing so, we show that the set of obtainable noise-noise values for such observables is convex, whereas the conjectured form for the set of obtainable noise-disturbance values is not. Furthermore, projective measurements are not optimal with respect to the joint-measurement noise or noise-disturbance tradeoffs. Interestingly, it seems that four-outcome measurements are needed in the former case, whereas three-outcome measurements are optimal in the latter.

High power tapered lasers with optimized photonic crystal structure for low divergence and high efficiency

NASA Astrophysics Data System (ADS)

Ma, Xiaolong; Qu, Hongwei; Qi, Aiyi; Zhou, Xuyan; Ma, Pijie; Liu, Anjin; Zheng, Wanhua

2018-04-01

High power tapered lasers are designed and fabricated. A one-dimensional photonic crystal structure in the vertical direction is adopted to narrow the far field divergence. The thickness of the defect layer and the photonic crystal layers are optimized by analyzing the optical field theoretically. For tapered lasers, the continuous-wave power is 7.3 W and the pulsed power is 17 W. A maximum wall-plug efficiency of 46% under continuous-wave operation and 49.3% in pulsed mode are obtained. The beam divergences are around 11° and 6° for the vertical and lateral directions, respectively. High beam qualities are also obtained with a vertical M2 value of 1.78 and a lateral M2 value of 1.62. As the current increases, the lateral M2 value increases gradually while the vertical M2 value remains around 2.

Comparison of Monte Carlo simulation of gamma ray attenuation coefficients of amino acids with XCOM program and experimental data

NASA Astrophysics Data System (ADS)

Elbashir, B. O.; Dong, M. G.; Sayyed, M. I.; Issa, Shams A. M.; Matori, K. A.; Zaid, M. H. M.

2018-06-01

The mass attenuation coefficients (μ/ρ), effective atomic numbers (Zeff) and electron densities (Ne) of some amino acids obtained experimentally by the other researchers have been calculated using MCNP5 simulations in the energy range 0.122-1.330 MeV. The simulated values of μ/ρ, Zeff, and Ne were compared with the previous experimental work for the amino acids samples and a good agreement was noticed. Moreover, the values of mean free path (MFP) for the samples were calculated using MCNP5 program and compared with the theoretical results obtained by XCOM. The investigation of μ/ρ, Zeff, Ne and MFP values of amino acids using MCNP5 simulations at various photon energies when compared with the XCOM values and previous experimental data for the amino acids samples revealed that MCNP5 code provides accurate photon interaction parameters for amino acids.

The calculation of mass attenuation coefficients of well-known thermoluminescent dosimetric compounds at wide energy range

NASA Astrophysics Data System (ADS)

Ermis, Elif Ebru

2017-02-01

The photon mass attenuation coefficients of LiF, BaSO4, CaCO3 and CaSO4 thermoluminescent dosimetric compounds at 100; 300; 500; 600; 800; 1,000; 1,500; 2,000; 3,000 and 5,000 keV gamma-ray energies were calculated. For this purpose, FLUKA Monte Carlo (MC) program which is one of the well-known MC codes was used in this study. Furthermore, obtained results were analyzed by means of ROOT program. National Institute of Standards and Technology (NIST) values were also used to compare the obtained theoretical values because the mass attenuation values of the used compounds could not found in the literature. Calculated mass attenuation coefficients were highly in accordance with the NIST values. As a consequence, FLUKA was successful in calculating the mass attenuation coefficients of the most used thermoluminescent compound.

Accuracy of the raw-data-based effective atomic numbers and monochromatic CT numbers for contrast medium with a dual-energy CT technique.

PubMed

Kawahara, Daisuke; Ozawa, Shuichi; Yokomachi, Kazushi; Tanaka, Sodai; Higaki, Toru; Fujioka, Chikako; Suzuki, Tatsuhiko; Tsuneda, Masato; Nakashima, Takeo; Ohno, Yoshimi; Nagata, Yasushi

2018-02-01

To evaluate the accuracy of raw-data-based effective atomic number (Z eff ) values and monochromatic CT numbers for contrast material of varying iodine concentrations, obtained using dual-energy CT. We used a tissue characterization phantom and varying concentrations of iodinated contrast medium. A comparison between the theoretical values of Z eff and that provided by the manufacturer was performed. The measured and theoretical monochromatic CT numbers at 40-130 keV were compared. The average difference between the Z eff values of lung (inhale) inserts in the tissue characterization phantom was 81.3% and the average Z eff difference was within 8.4%. The average difference between the Z eff values of the varying concentrations of iodinated contrast medium was within 11.2%. For the varying concentrations of iodinated contrast medium, the differences between the measured and theoretical monochromatic CT values increased with decreasing monochromatic energy. The Z eff and monochromatic CT numbers in the tissue characterization phantom were reasonably accurate. The accuracy of the raw-data-based Z eff values was higher than that of image-based Z eff values in the tissue-equivalent phantom. The accuracy of Z eff values in the contrast medium was in good agreement within the maximum SD found in the iodine concentration range of clinical dynamic CT imaging. Moreover, the optimum monochromatic energy for human tissue and iodinated contrast medium was found to be 70 keV. Advances in knowledge: The accuracy of the Z eff values and monochromatic CT numbers of the contrast medium created by raw-data-based, dual-energy CT could be sufficient in clinical conditions.

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.

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.

Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of ferulic acid by density functional study

NASA Astrophysics Data System (ADS)

Sebastian, S.; Sundaraganesan, N.; Manoharan, S.

2009-10-01

Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of ferulic acid (FA) (4-hydroxy-3-methoxycinnamic acid) were carried out by using density functional (DFT/B3LYP/BLYP) method with 6-31G(d,p) as basis set. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The vibrational spectral data obtained from solid phase FT-IR and FT-Raman spectra are assigned based on the results of the theoretical calculations. The observed spectra are found to be in good agreement with calculated values. The electric dipole moment ( μ) and the first hyperpolarizability ( β) values of the investigated molecule have been computed using ab initio quantum mechanical calculations. The calculation results also show that the FA molecule might have microscopic nonlinear optical (NLO) behavior with non-zero values. A detailed interpretation of the infrared and Raman spectra of FA was also reported. The energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. The calculated HOMO and LUMO energies shows that charge transfer occur within the molecule. The theoretical FT-IR and FT-Raman spectra for the title molecule have been constructed.

National Bureau Of Standards Data Base Of Photon Absorption Cross Sections From 10 eV To 100 deV

NASA Astrophysics Data System (ADS)

Saloman, E. B.; Hubbell, J. H.; Berger, M. J.

1988-07-01

The National Bureau of Standards (NBS) has maintained a data base of experimental and theoretical photon absorption cross sections (attenuation coefficients) since 1950. Currently the measured data include more than 20,000 data points abstracted from more than 500 independen.t literature sources including both published and unpublished reports and private communications. We have recently completed a systematic comparison over the energy range 0.1-100 keV of the measured cross sections in the NBS data base with cross sections obtained using the photoionization cross sections calculated by Scofield and the semi-empirical set of recommended photoionization cross section values of Henke et al. Cross sections for coherent and incoherent scattering were added to that of photoionization to obtain a value which could be compared to the experimental results. At energies above 1 keV, agreement between theory and experiment is rather good except for some special situations which prevent the accurate description of the measured samples as free atoms. These include molecular effects near absorption edges and solid state and crystal effects (such as for silicon). Below 1 keV the comparison indicates the range of atomic numbers and energies where the theory becomes inapplicable. The results obtained using Henke et al. agree well with the measured data when such data exist, but there are many elements for which data are not available over a wide range of energies. Comparisons with other theoretical data are in progress. This study also enabled us to show that a suggested renormalization procedure to the Scofield calculation (from dartree-Slater to Hartree-Fock) worsened the agreement between the theory and experiment. We have recently developed a PC-based computer program to generate theoretical cross section values based on Scofield's calculation. We have also completed a related program to enable a user to extract selected data from the measured data base.

Reciprocal relations for transmission coefficients - Theory and application

NASA Technical Reports Server (NTRS)

Qu, Jianmin; Achenbach, Jan D.; Roberts, Ronald A.

1989-01-01

The authors present a rigorous proof of certain intuitively plausible reciprocal relations for time harmonic plane-wave transmission and reflection at the interface between a fluid and an anisotropic elastic solid. Precise forms of the reciprocity relations for the transmission coefficients and for the transmitted energy fluxes are derived, based on the reciprocity theorem of elastodynamics. It is shown that the reciprocity relations can be used in conjunction with measured values of peak amplitudes for transmission through a slab of the solid (water-solid-water) to obtain the water-solid coefficients. Experiments were performed for a slab of a unidirectional fiber-reinforced composite. Good agreement of the experimentally measured transmission coefficients with theoretical values was obtained.

Damping factor estimation using spin wave attenuation in permalloy film

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

Manago, Takashi, E-mail: manago@fukuoka-u.ac.jp; Yamanoi, Kazuto; Kasai, Shinya

2015-05-07

Damping factor of a Permalloy (Py) thin film is estimated by using the magnetostatic spin wave propagation. The attenuation lengths are obtained by the dependence of the transmission intensity on the antenna distance, and decrease with increasing magnetic fields. The relationship between the attenuation length, damping factor, and external magnetic field is derived theoretically, and the damping factor was determined to be 0.0063 by fitting the magnetic field dependence of the attenuation length, using the derived equation. The obtained value is in good agreement with the general value of Py. Thus, this estimation method of the damping factor using spinmore » waves attenuation can be useful tool for ferromagnetic thin films.« less

Analysis of reaction cross-section production in neutron induced fission reactions on uranium isotope using computer code COMPLET.

PubMed

Asres, Yihunie Hibstie; Mathuthu, Manny; Birhane, Marelgn Derso

2018-04-22

This study provides current evidence about cross-section production processes in the theoretical and experimental results of neutron induced reaction of uranium isotope on projectile energy range of 1-100 MeV in order to improve the reliability of nuclear stimulation. In such fission reactions of 235 U within nuclear reactors, much amount of energy would be released as a product that able to satisfy the needs of energy to the world wide without polluting processes as compared to other sources. The main objective of this work is to transform a related knowledge in the neutron-induced fission reactions on 235 U through describing, analyzing and interpreting the theoretical results of the cross sections obtained from computer code COMPLET by comparing with the experimental data obtained from EXFOR. The cross section value of 235 U(n,2n) 234 U, 235 U(n,3n) 233 U, 235 U(n,γ) 236 U, 235 U(n,f) are obtained using computer code COMPLET and the corresponding experimental values were browsed by EXFOR, IAEA. The theoretical results are compared with the experimental data taken from EXFOR Data Bank. Computer code COMPLET has been used for the analysis with the same set of input parameters and the graphs were plotted by the help of spreadsheet & Origin-8 software. The quantification of uncertainties stemming from both experimental data and computer code calculation plays a significant role in the final evaluated results. The calculated results for total cross sections were compared with the experimental data taken from EXFOR in the literature, and good agreement was found between the experimental and theoretical data. This comparison of the calculated data was analyzed and interpreted with tabulation and graphical descriptions, and the results were briefly discussed within the text of this research work. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

A Comparison of Theory and Experiment for High-speed Free-molecule Flow

NASA Technical Reports Server (NTRS)

Stalder, Jackson R; Goodwin, Glen; Creager, Marcus O

1951-01-01

A comparison is made of free-molecule-flow theory with the results of wind-tunnel tests performed to determine the drag and temperature-rise characteristics of a transverse circular cylinder. The measured values of the cylinder center-point temperature confirmed the salient point of the heat-transfer analysis which was the prediction that an insulated cylinder would attain a temperature higher than the stagnation temperature of the stream. Good agreement was obtained between the theoretical and the experimental values for the drag coefficient.

A simple pendulum-based measurement of g with a smartphone light sensor

NASA Astrophysics Data System (ADS)

Pili, Unofre; Violanda, Renante

2018-07-01

A quick and very accessible method for the measurement of acceleration due to gravity is presented. The experimental set-up employs a smartphone ambient light sensor as the motion timer for measuring the period of a simple pendulum. This allowed us to obtain an experimental value, 9.72  +  0.05 m s‑2, for the gravitational acceleration which is in good agreement with the local theoretical value of 9.78 m s‑2.

Effective Tree Scattering and Opacity at L-Band

NASA Technical Reports Server (NTRS)

Kurum, Mehmet; O'Neill, Peggy E.; Lang, Roger H.; Joseph, Alicia T.; Cosh, Michael H.; Jackson, Thomas J.

2011-01-01

This paper investigates vegetation effects at L-band by using a first-order radiative transfer (RT) model and truck-based microwave measurements over natural conifer stands to assess the applicability of the tau-omega) model over trees. The tau-omega model is a zero-order RT solution that accounts for vegetation effects with effective vegetation parameters (vegetation opacity and single-scattering albedo), which represent the canopy as a whole. This approach inherently ignores multiple-scattering effects and, therefore, has a limited validity depending on the level of scattering within the canopy. The fact that the scattering from large forest components such as branches and trunks is significant at L-band requires that zero-order vegetation parameters be evaluated (compared) along with their theoretical definitions to provide a better understanding of these parameters in the retrieval algorithms as applied to trees. This paper compares the effective vegetation opacities, computed from multi-angular pine tree brightness temperature data, against the results of two independent approaches that provide theoretical and measured optical depths. These two techniques are based on forward scattering theory and radar corner reflector measurements, respectively. The results indicate that the effective vegetation opacity values are smaller than but of similar magnitude to both radar and theoretical estimates. The effective opacity of the zero-order model is thus set equal to the theoretical opacity and an explicit expression for the effective albedo is then obtained from the zero- and first- order RT model comparison. The resultant albedo is found to have a similar magnitude as the effective albedo value obtained from brightness temperature measurements. However, it is less than half of that estimated using the theoretical calculations (0.5 - 0.6 for tree canopies at L-band). This lower observed albedo balances the scattering darkening effect of the large theoretical albedo with a first-order multiple-scattering contribution. The retrieved effective albedo is different from theoretical definitions and not the albedo of single forest elements anymore, but it becomes a global parameter, which depends on all the processes taking place within the canopy, including multiple-scattering.

Spectroscopic study of the star Canum Venat (G0)

NASA Astrophysics Data System (ADS)

Mentese, H. H.

In this work the effective temperature and surface gravity of the star BetaCVn were determined by means of the theoretical profiles calculated by De Jager and Neven (1967-1968). The best agreement was obtained for T(eff) = 5940 K and log g = 4. The values of the excitation temperatures for Ti, Cr, Mn, and Fe were calculated and found to be very close to each other. The abundances of the elements were obtained by the growth curve method and found to be normal.

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.

A molecular beam photoionization mass spectrometric study of Cr(CO){sub 6}, Mo(CO){sub 6}, and W(CO){sub 6}

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

Chen, Y.; Liao, C.; Ng, C.Y.

1997-09-01

The photoionization efficiency (PIE) spectra for M(CO){sub n}{sup +} (n=0{endash}6) from M(CO){sub 6}, M=Cr, Mo, and W, have been measured in the photon energy range of 650{endash}1600 {Angstrom}. Based on the ionization energies for M(CO){sub 6} and appearance energies (AEs) for M(CO){sub n}{sup +} (n=0{endash}5) determined here, we have obtained estimates for the sequential bond dissociation energies (D{sub 0}) for CO{endash}M(CO){sub n{minus}1}{sup +} (n=1{endash}6). The comparison between the D{sub 0} values for the Cr(CO){sub 6}{sup +} system obtained here and in the recent collisional induced dissociation and theoretical studies suggests that D{sub 0} values for CO{endash}M(CO){sub n{minus}1}{sup +} (n=3{endash}6) basedmore » on this PIE experiment are reliable. The PIE results reveal the general trend for individual D{sub 0} values that D{sub 0}[CO{endash}Cr(CO){sub n{minus}1}{sup +}]{lt}D{sub 0}[CO{endash}Mo(CO){sub n{minus}1}{sup +}]{lt}D{sub 0}[CO{endash}W(CO){sub n{minus}1}{sup +}] (n=3{endash}6). The comparison of the first D{sub 0} values for M(CO){sub 6}{sup +} obtained here and those for M(CO){sub 6} reported previously provides strong support for the theoretical analysis that the importance of relativistic effects, which give rise to more efficient M to CO {pi}-back-donation in M(CO){sub 6}, is in the order W(CO){sub 6}{gt}Mo(CO){sub 6}{gt}Cr(CO){sub 6}. {copyright} {ital 1997 American Institute of Physics.}« less

Effects of surface cooling and of roughness on the heating (including transition) to the windward plane-of-symmetry of the shuttle orbiter

NASA Technical Reports Server (NTRS)

Bertin, J. J.; Idar, E. S., III; Galanski, S. R.

1977-01-01

The theoretical heat-transfer distributions are compared with experimental heat-transfer distributions obtained in Tunnel B at AEDC using a 0.0175 scale model of the space shuttle orbiter configuration for which the first 80% of the windward surface was roughened by a simulated tile misalignment. The theoretical solutions indicate that thinning the boundary layer by surface cooling increased the nondimensionalized value of the local heat-transfer coefficient. Tile misalignment did not significantly affect the heat-transfer rate in regions where the boundary layer was either laminar or turbulent.

Fiber-optics implementation of an asymmetric phase-covariant quantum cloner.

PubMed

Bartůsková, Lucie; Dusek, Miloslav; Cernoch, Antonín; Soubusta, Jan; Fiurásek, Jaromír

2007-09-21

We present the experimental realization of optimal symmetric and asymmetric phase-covariant 1-->2 cloning of qubit states using fiber optics. The state of each qubit is encoded into a single photon which can propagate through two optical fibers. The operation of our device is based on one- and two-photon interference. We have demonstrated the creation of two copies for a wide range of qubit states from the equator of the Bloch sphere. The measured fidelities of both copies are close to the theoretical values and they surpass the theoretical maximum obtainable with the universal cloner.

The reliable solution and computation time of variable parameters logistic model

NASA Astrophysics Data System (ADS)

Wang, Pengfei; Pan, Xinnong

2018-05-01

The study investigates the reliable computation time (RCT, termed as T c) by applying a double-precision computation of a variable parameters logistic map (VPLM). Firstly, by using the proposed method, we obtain the reliable solutions for the logistic map. Secondly, we construct 10,000 samples of reliable experiments from a time-dependent non-stationary parameters VPLM and then calculate the mean T c. The results indicate that, for each different initial value, the T cs of the VPLM are generally different. However, the mean T c trends to a constant value when the sample number is large enough. The maximum, minimum, and probable distribution functions of T c are also obtained, which can help us to identify the robustness of applying a nonlinear time series theory to forecasting by using the VPLM output. In addition, the T c of the fixed parameter experiments of the logistic map is obtained, and the results suggest that this T c matches the theoretical formula-predicted value.

Band gap engineering for poly(p-phenylene) and poly(p-phenylene vinylene) copolymers using the tight-binding approach

NASA Astrophysics Data System (ADS)

Giro, R.; Caldas, M. J.; Galvão, D. S.

The interest in poly(p-phenylene) (PPP) and poly(p-phenylene vinylene) (PPV) copolymers stems from the fact that these homopolymers present interesting optical and electronic properties that allow a great variety of technological applications. Combining different numbers of PPP and PPV units it is possible, in principle, to obtain new structures presenting intermediate gap values (2.8 eV and 2.4 eV for PPP and PPV, respectively). For this study we used a Hückel Hamiltonian tight-binding coupled to the negative factor counting (NFC) technique. We carried out a systematic search to determine optimum relative concentrations for disordered binary polymeric alloys with predefined gap values. Once these structures were obtained, we used the semiempirical methods AM1/PM3 and ZINDO/S-CI for geometrical and optical studies, respectively. Our theoretical results show that it is possible to obtain copolymers of PPP and PPV with intermediate gap values of their parent structures.

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.

QED test and nuclear radius determination of helium atom by laser spectroscopy

NASA Astrophysics Data System (ADS)

Pavone, F. S.

1995-01-01

The 23S1-33P0 4He transition at λ = 389 nm is measured with respect to a previously frequency calibrated 87Rb two-photon transition at 2λ = 778 nm. The 4He absolute frequency is 770 732 839 058 (190) kHz, with an accuracy of 2.4 parts in 1010. A Lamb shift value of + 4057.61 (79) MHz, with 600 kHz uncertainty arising from the theoretical position of the 33P0 energy level, is extracted for the 23S1. This value is more than two orders of magnitude more accurate than the current best theoretical predictions. By means of a novel heterodyne spectrometer using only one laser tuned at the atomic frequency, we have measured for the first time the 3He-4He isotope separation for the 23S1-33P0 transition at 389 nm. Our experimental result of 45 394 425 (140) kHz, for the F = 1/2-1/2 3He component, is compared with the theoretical prediction which has similar accuracy and depends also on the rms nuclear radius of 3He. For this we determine a preliminary value of 1.923 (37) fm which shows a slight discrepancy with previous values obtained by extrapolation to zero momentum transfer from high energy scattering measurements.

Intensity of emission lines of the quiescent solar corona: comparison between calculated and observed values

NASA Astrophysics Data System (ADS)

Krissinel, Boris

2018-03-01

The paper reports the results of calculations of the center-to-limb intensity of optically thin line emission in EUV and FUV wavelength ranges. The calculations employ a multicomponent model for the quiescent solar corona. The model includes a collection of loops of various sizes, spicules, and free (inter-loop) matter. Theoretical intensity values are found from probabilities of encountering parts of loops in the line of sight with respect to the probability of absence of other coronal components. The model uses 12 loops with sizes from 3200 to 210000 km with different values of rarefaction index and pressure at the loop base and apex. The temperature at loop apices is 1 400 000 K. The calculations utilize the CHIANTI database. The comparison between theoretical and observed emission intensity values for coronal and transition region lines obtained by the SUMER, CDS, and EIS telescopes shows quite satisfactory agreement between them, particularly for the solar disk center. For the data acquired above the limb, the enhanced discrepancies after the analysis refer to errors in EIS measurements.

Evaluation of electrical conductivity of Cu and Al through sub microsecond underwater electrical wire explosion

NASA Astrophysics Data System (ADS)

Sheftman, D.; Shafer, D.; Efimov, S.; Krasik, Ya. E.

2012-03-01

Sub-microsecond timescale underwater electrical wire explosions using Cu and Al materials have been conducted. Current and voltage waveforms and time-resolved streak images of the discharge channel, coupled to 1D magneto-hydrodynamic simulations, have been used to determine the electrical conductivity of the metals for the range of conditions between hot liquid metal and strongly coupled non-ideal plasma, in the temperature range of 10-60 KK. The results of these studies showed that the conductivity values obtained are typically lower than those corresponding to modern theoretical electrical conductivity models and provide a transition between the conductivity values obtained in microsecond time scale explosions and those obtained in nanosecond time scale wire explosions. In addition, the measured wire expansion shows good agreement with equation of state tables.

The Sixth Spectrum of Iridium (Ir VI): Determination of the 5d4, 5d36s and 5d36p Configurations

NASA Astrophysics Data System (ADS)

Azarov, V. I.; Gayasov, R. R.; Gayasov, R. R.; Joshi, Y. N.; Churilov, S. S.

The spectrum of five times ionized iridium, Ir VI, was investigated in the 420-1520 Å wavelength region. The analysis has led to the determination of the 5d4, 5d36s and 5d36p configurations. Thirty of thirty four theoretically possible 5d4 levels, 27 of 38 possible 5d36s levels and 96 of 110 possible 5d36p levels have been established. The levels are based on 711 classified spectral lines. The level structure of the configurations has been theoretically interpreted using the orthogonal operators technique. The energy parameters have been determined by a least squares fit to the observed levels. Calculated energy values and LS-compositions, obtained from the fitted parameter values are given.

Do bacterial cell numbers follow a theoretical Poisson distribution? Comparison of experimentally obtained numbers of single cells with random number generation via computer simulation.

PubMed

Koyama, Kento; Hokunan, Hidekazu; Hasegawa, Mayumi; Kawamura, Shuso; Koseki, Shigenobu

2016-12-01

We investigated a bacterial sample preparation procedure for single-cell studies. In the present study, we examined whether single bacterial cells obtained via 10-fold dilution followed a theoretical Poisson distribution. Four serotypes of Salmonella enterica, three serotypes of enterohaemorrhagic Escherichia coli and one serotype of Listeria monocytogenes were used as sample bacteria. An inoculum of each serotype was prepared via a 10-fold dilution series to obtain bacterial cell counts with mean values of one or two. To determine whether the experimentally obtained bacterial cell counts follow a theoretical Poisson distribution, a likelihood ratio test between the experimentally obtained cell counts and Poisson distribution which parameter estimated by maximum likelihood estimation (MLE) was conducted. The bacterial cell counts of each serotype sufficiently followed a Poisson distribution. Furthermore, to examine the validity of the parameters of Poisson distribution from experimentally obtained bacterial cell counts, we compared these with the parameters of a Poisson distribution that were estimated using random number generation via computer simulation. The Poisson distribution parameters experimentally obtained from bacterial cell counts were within the range of the parameters estimated using a computer simulation. These results demonstrate that the bacterial cell counts of each serotype obtained via 10-fold dilution followed a Poisson distribution. The fact that the frequency of bacterial cell counts follows a Poisson distribution at low number would be applied to some single-cell studies with a few bacterial cells. In particular, the procedure presented in this study enables us to develop an inactivation model at the single-cell level that can estimate the variability of survival bacterial numbers during the bacterial death process. Copyright © 2016 Elsevier Ltd. All rights reserved.

The Easy Way of Finding Parameters in IBM (EWofFP-IBM)

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

Turkan, Nureddin

E2/M1 multipole mixing ratios of even-even nuclei in transitional region can be calculated as soon as B(E2) and B(M1) values by using the PHINT and/or NP-BOS codes. The correct calculations of energies must be obtained to produce such calculations. Also, the correct parameter values are needed to calculate the energies. The logic of the codes is based on the mathematical and physical Statements describing interacting boson model (IBM) which is one of the model of nuclear structure physics. Here, the big problem is to find the best fitted parameters values of the model. So, by using the Easy Way ofmore » Finding Parameters in IBM (EWofFP-IBM), the best parameter values of IBM Hamiltonian for {sup 102-110}Pd and {sup 102-110}Ru isotopes were firstly obtained and then the energies were calculated. At the end, it was seen that the calculated results are in good agreement with the experimental ones. In addition, it was carried out that the presented energy values obtained by using the EWofFP-IBM are dominantly better than the previous theoretical data.« less

A step forward in the study of the electroerosion by optical methods

NASA Astrophysics Data System (ADS)

Aparicio, R.; Gale, M. F. Ruiz; Hogert, E. N.; Landau, M. R.; Gaggioli, y. N. G.

2003-05-01

This work develops two theoretical models of surfaces to explain the behavior of the light scattered by samples that suffers some alteration. In a first model, it is evaluated the mean intensity scattered by the sample, analyzing the different curves obtained as function of the eroded/total surface ratio. The theoretical results are compared with those obtained experimentally. It can be seen that there exists a strong relation between the electroerosion level and the light scattered by the sample. A second model analyzes a surface with random changes in its roughness. A translucent surface with its roughness changing in a controlled way is studied. Then, the correlation coefficient variation as function of the roughness variation is determined by the transmission speckle correlation method. The obtained experimental values are compared with those obtained with this model. In summary, it can be shown that the first- and second-order statistics properties of the transmitted or reflected light by a sample with a variable topography can be taken account as a parameter to analyze these morphologic changes.

Secondary Amine Functional Disiloxanes as CO2 Sorbents

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

O'Brien, MJ; Farnum, RL; Perry, RJ

2014-05-01

A series of two different types of secondary amine functional disiloxanes were prepared and screened as CO2 capture solvents. The first group of materials contained RNHCH2CH2CH2 side chains where the R groups were C1-6 alkyls. When R was a primary alkyl group, these materials exhibited CO2 uptake values slightly in excess of theoretical. As the alkyl groups were changed to more sterically hindered secondary or tertiary alkyls, the uptake was less efficient. Heats of absorption values for these materials were generally in the range 2000-2200 kJ/kg of CO2, values significantly lower than those obtained for primary amine functional disiloxanes (2500-2700more » kJ/kg of CO2). Also explored were a series of secondary amine functional disiloxanes with X-CH2CH2NH-CH2CH2CH2 - substituents. When X was an electron-donating group (RO-, R2N-, RO-CH2-) the CO2 uptake was also in excess of theoretical. Interestingly, these compounds were generally found to produce carbamate salts that were flowable, low-viscosity oils. Furthermore, the heat of absorption values determined for these materials were even lower. Most compounds gave values below 2000 kJ/kg of CO2. Overall the most promising results were obtained with a methoxyethylaminopropyl derivative, an ethoxyethylaminopropyl-containing material, and a dimethylaminoethylaminopropyl-based compound. These materials showed excellent CO2 uptake, had low heats of absorption, and produced carbamate salts that were flowable liquids even at room temperature.« less

Determination of the Landau Lifshitz damping parameter of composite magnetic fluids

NASA Astrophysics Data System (ADS)

Fannin, P. C.; Malaescu, I.; Marin, C. N.

2007-01-01

Measurements of the frequency dependent, complex magnetic susceptibility, χ(ω)= χ‧( ω)- iχ″( ω), in the GHz range, are used to investigate the effect which the mixing of two different magnetic fluids has on the value of the damping parameter, α, of the Landau-Lifshitz equation. The magnetic fluid samples investigated in this study were three kerosene-based magnetic fluids, stabilised with oleic acid, denoted as MF1, MF2 and MF3. Sample MF1 was a magnetic fluid with Mn 0.6Fe 0.4Fe 2O 4 particles, sample MF2 was a magnetic fluid with Ni 0.4Zn 0.6Fe 2O 4 particles and sample MF3 was a composite magnetic fluid obtained by mixing a part of sample MF1 with a part of sample MF2, in proportion of 1:1. The experimental results revealed that the value of the damping parameter of the composite sample (sample MF3) is between the α values obtained for its constituents (samples MF1 and MF2). Based on the superposition principle, which states that the susceptibility of a magnetic fluid sample is a superposition of individual contributions of the magnetic particles, a theoretical model is proposed. The experimental results are shown to be in close agreement with the theoretical results. This result is potentially useful in the design of microwave-operating materials, in that it enables one to determine a particular value of damping parameter.

Reactive sites influence in PMMA oligomers reactivity: a DFT study

NASA Astrophysics Data System (ADS)

Paz, C. V.; Vásquez, S. R.; Flores, N.; García, L.; Rico, J. L.

2018-01-01

In this work, we present a theoretical study of methyl methacrylate (MMA) living anionic polymerization. The study was addressed to understanding two important experimental observations made for Michael Szwarc in 1956. The unexpected effect of reactive sites concentration in the propagation rate, and the self-killer behavior of MMA (deactivating of living anionic polymerization). The theoretical calculations were performed by density functional theory (DFT) to obtain the frontier molecular orbitals values. These values were used to calculate and analyze the chemical interaction descriptors in DFT-Koopmans’ theorem. As a result, it was observed that the longest chain-length species (related with low concentration of reactive sites) exhibit the highest reactivity (behavior associated with the increase of the propagation rate). The improvement in this reactivity was attributed to the crosslinking produced in the polymethyl methacrylate chains. Meanwhile, the self-killer behavior was associated with the intermolecular forces present in the reactive sites. This behavior was associated to an obstruction in solvation, since the active sites remained active through all propagation species. The theoretical results were in good agreement with the Szwarc experiments.

The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method

NASA Astrophysics Data System (ADS)

Karabacak, M.; Kurt, M.; Cinar, M.; Ayyappan, S.; Sudha, S.; Sundaraganesan, N.

In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of 3-aminobenzophenone (3-ABP) is presented. The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP calculations employing the standard 6-311++G(d,p) basis set for optimized geometry and were compared with Fourier transform infrared spectrum (FTIR) in the region of 400-4000 cm-1 and with Fourier Transform Raman spectrum in the region of 50-4000 cm-1. Complete vibrational assignments, analysis and correlation of the fundamental modes for the title compound were carried out. The vibrational harmonic frequencies were scaled using scale factor, yielding a good agreement between the experimentally recorded and the theoretically calculated values.

Hydrostatic paradox: experimental verification of pressure equilibrium

NASA Astrophysics Data System (ADS)

Kodejška, Č.; Ganci, S.; Říha, J.; Sedláčková, H.

2017-11-01

This work is focused on the experimental verification of the balance between the atmospheric pressure acting on the sheet of paper, which encloses the cylinder completely or partially filled with water from below, where the hydrostatic pressure of the water column acts against the atmospheric pressure. First of all this paper solves a theoretical analysis of the problem, which is based, firstly, on the equation for isothermal process and, secondly, on the equality of pressures inside and outside the cylinder. From the measured values the confirmation of the theoretical quadratic dependence of the air pressure inside the cylinder on the level of the liquid in the cylinder is obtained, the maximum change in the volume of air within the cylinder occurs for the height of the water column L of one half of the total height of the vessel H. The measurements were made for different diameters of the cylinder and with plates made of different materials located at the bottom of the cylinder to prevent liquid from flowing out of the cylinder. The measured values were subjected to statistical analysis, which demonstrated the validity of the zero hypothesis, i.e. that the measured values are not statistically significantly different from the theoretically calculated ones at the statistical significance level α  =  0.05.

Synthesis, optical, experimental and theoretical investigation of third order nonlinear optical properties of 8-hydroxyquinolinium 2-carboxy-6-nitrophthalate monohydrate single crystal

NASA Astrophysics Data System (ADS)

Bharathi, M. Divya; Bhuvaneswari, R.; Srividya, J.; Vinitha, G.; Prithiviraajan, R. N.; Anbalagan, G.

2018-02-01

Single crystals of 8-hydroxyquinolinium 2-carboxy-6-nitrophthalate monohydrate (8HQNP) were obtained from slow evaporation solution growth method using methanol-water (1:1) as a solvent. Powder X-ray diffraction was utilized to compute the unit cell parameters and dislocation density of 8HQNP crystal. The crystalline perfection of the as-grown crystal was investigated by high-resolution X-ray diffraction at room temperature. The molecular structure was analyzed by identifying the functional groups from FT-IR and FT-Raman spectra. The cut-off wavelength and the corresponding optical band gap obtained from an optical spectrum were 376 nm and 3.29 eV respectively. The dispersion nature of refractive index was investigated by the single-oscillator Wemple and Di-Domenico model. Red emission was observed in the photoluminescence spectrum when excited with 376 nm. The low birefringence and high laser damage threshold (8.538 GW/cm2) values dictate the suitability of the crystal for optical devices. Z-scan studies revealed the third order nonlinear absorption coefficient (β) and refractive index (n2) of the 8HQNP crystal. The theoretical value of third order nonlinear susceptibility obtained from density function theory is good accordance with the experimental value. The frontier molecular orbital energy gap decreases with increasing external electric field in different directions which attributed to the enhancement of the second hyperpolarizability. The grown title crystal is thermally stable up to 102 °C which was identified using thermal analysis. Mechanical strength of 8HQNP was estimated by using Vicker's microhardness studies.

Synchronization stability of memristor-based complex-valued neural networks with time delays.

PubMed

Liu, Dan; Zhu, Song; Ye, Er

2017-12-01

This paper focuses on the dynamical property of a class of memristor-based complex-valued neural networks (MCVNNs) with time delays. By constructing the appropriate Lyapunov functional and utilizing the inequality technique, sufficient conditions are proposed to guarantee exponential synchronization of the coupled systems based on drive-response concept. The proposed results are very easy to verify, and they also extend some previous related works on memristor-based real-valued neural networks. Meanwhile, the obtained sufficient conditions of this paper may be conducive to qualitative analysis of some complex-valued nonlinear delayed systems. A numerical example is given to demonstrate the effectiveness of our theoretical results. Copyright © 2017 Elsevier Ltd. All rights reserved.

Adaptive exponential synchronization of complex-valued Cohen-Grossberg neural networks with known and unknown parameters.

PubMed

Hu, Jin; Zeng, Chunna

2017-02-01

The complex-valued Cohen-Grossberg neural network is a special kind of complex-valued neural network. In this paper, the synchronization problem of a class of complex-valued Cohen-Grossberg neural networks with known and unknown parameters is investigated. By using Lyapunov functionals and the adaptive control method based on parameter identification, some adaptive feedback schemes are proposed to achieve synchronization exponentially between the drive and response systems. The results obtained in this paper have extended and improved some previous works on adaptive synchronization of Cohen-Grossberg neural networks. Finally, two numerical examples are given to demonstrate the effectiveness of the theoretical results. Copyright © 2016 Elsevier Ltd. All rights reserved.

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.

RAId_DbS: Peptide Identification using Database Searches with Realistic Statistics

PubMed Central

Alves, Gelio; Ogurtsov, Aleksey Y; Yu, Yi-Kuo

2007-01-01

Background The key to mass-spectrometry-based proteomics is peptide identification. A major challenge in peptide identification is to obtain realistic E-values when assigning statistical significance to candidate peptides. Results Using a simple scoring scheme, we propose a database search method with theoretically characterized statistics. Taking into account possible skewness in the random variable distribution and the effect of finite sampling, we provide a theoretical derivation for the tail of the score distribution. For every experimental spectrum examined, we collect the scores of peptides in the database, and find good agreement between the collected score statistics and our theoretical distribution. Using Student's t-tests, we quantify the degree of agreement between the theoretical distribution and the score statistics collected. The T-tests may be used to measure the reliability of reported statistics. When combined with reported P-value for a peptide hit using a score distribution model, this new measure prevents exaggerated statistics. Another feature of RAId_DbS is its capability of detecting multiple co-eluted peptides. The peptide identification performance and statistical accuracy of RAId_DbS are assessed and compared with several other search tools. The executables and data related to RAId_DbS are freely available upon request. PMID:17961253

Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethylcyclopropene II. 3,3-Dimethyl-1,2-bis(trimethylsilyl)cyclopropene

NASA Astrophysics Data System (ADS)

Panchenko, Yu. N.; De Maré, G. R.; Abramenkov, A. V.; Baird, M. S.; Tverezovsky, V. V.; Nizovtsev, A. V.; Bolesov, I. G.

2003-07-01

The IR and Raman spectra of 3,3-dimethyl-1,2-bis(trimethylsilyl)cyclopropene (I) (synthesised using standard procedures) were measured in the liquid phase. Total geometry optimisation was performed at the HF/6-31G* level. The HF/6-31G*//HF/6-31G* quantum mechanical force field (QMFF) was calculated and used to determine the theoretical fundamental vibrational frequencies, their predicted IR intensities, Raman activities, and Raman depolarisation ratios. Using Pulay's scaling method and the theoretical molecular geometry, the QMFF of I was scaled by a set of scaling factors used previously for 3,3-dimethyl-1,2-bis(tert-butyl)cyclopropene (17 scale factors for a 105-dimensional problem). The scaled QMFF obtained was used to solve the vibrational problem. The quantum mechanical values of the Raman activities were converted to differential Raman cross sections. The figures for the experimental and theoretical Raman and IR spectra are presented. Assignments of the experimental vibrational spectra of I are given. They take into account the calculated potential energy distribution and the correlation between the estimations of the experimental IR and Raman intensities and Raman depolarisation ratios and the corresponding theoretical values (including Raman cross sections) calculated using the unscaled QMFF.

Ab initio Hartree-Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one drug molecule.

PubMed

Taşal, Erol; Kumalar, Mustafa

2012-09-01

In this work, the experimental and theoretical spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule (abbreviated as 5CMOT) are studied. The molecular geometry and vibrational frequencies are calculated in the ground state of molecule using ab initio Hartree-Fock (HF) and Density Function Theory (DFT) methods with 6-311++G(d,p), 6-31G++(d,p), 6-31G(d,p), 6-31G(d) and 6-31G basis sets. Three staggered stable conformers were observed on the torsional potential energy surfaces. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes calculated. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters fairly well agree with the theoretically obtained values for the most stable conformer. The theoretical results showed an excellent agreement with the experimental values. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. Copyright © 2012 Elsevier B.V. All rights reserved.

Recent statistical methods for orientation data

NASA Technical Reports Server (NTRS)

Batschelet, E.

1972-01-01

The application of statistical methods for determining the areas of animal orientation and navigation are discussed. The method employed is limited to the two-dimensional case. Various tests for determining the validity of the statistical analysis are presented. Mathematical models are included to support the theoretical considerations and tables of data are developed to show the value of information obtained by statistical analysis.

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.

Steady states and outbreaks of two-phase nonlinear age-structured model of population dynamics with discrete time delay.

PubMed

Akimenko, Vitalii; Anguelov, Roumen

2017-12-01

In this paper we study the nonlinear age-structured model of a polycyclic two-phase population dynamics including delayed effect of population density growth on the mortality. Both phases are modelled as a system of initial boundary values problem for semi-linear transport equation with delay and initial problem for nonlinear delay ODE. The obtained system is studied both theoretically and numerically. Three different regimes of population dynamics for asymptotically stable states of autonomous systems are obtained in numerical experiments for the different initial values of population density. The quasi-periodical travelling wave solutions are studied numerically for the autonomous system with the different values of time delays and for the system with oscillating death rate and birth modulus. In both cases it is observed three types of travelling wave solutions: harmonic oscillations, pulse sequence and single pulse.

Correlation dimension and phase space contraction via extreme value theory

NASA Astrophysics Data System (ADS)

Faranda, Davide; Vaienti, Sandro

2018-04-01

We show how to obtain theoretical and numerical estimates of correlation dimension and phase space contraction by using the extreme value theory. The maxima of suitable observables sampled along the trajectory of a chaotic dynamical system converge asymptotically to classical extreme value laws where: (i) the inverse of the scale parameter gives the correlation dimension and (ii) the extremal index is associated with the rate of phase space contraction for backward iteration, which in dimension 1 and 2, is closely related to the positive Lyapunov exponent and in higher dimensions is related to the metric entropy. We call it the Dynamical Extremal Index. Numerical estimates are straightforward to obtain as they imply just a simple fit to a univariate distribution. Numerical tests range from low dimensional maps, to generalized Henon maps and climate data. The estimates of the indicators are particularly robust even with relatively short time series.

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.

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

Hess, Peter

An improved microscopic cleavage model, based on a Morse-type and Lennard-Jones-type interaction instead of the previously employed half-sine function, is used to determine the maximum cleavage strength for the brittle materials diamond, tungsten, molybdenum, silicon, GaAs, silica, and graphite. The results of both interaction potentials are in much better agreement with the theoretical strength values obtained by ab initio calculations for diamond, tungsten, molybdenum, and silicon than the previous model. Reasonable estimates of the intrinsic strength are presented for GaAs, silica, and graphite, where first principles values are not available.

Volatility in financial markets: stochastic models and empirical results

NASA Astrophysics Data System (ADS)

Miccichè, Salvatore; Bonanno, Giovanni; Lillo, Fabrizio; Mantegna, Rosario N.

2002-11-01

We investigate the historical volatility of the 100 most capitalized stocks traded in US equity markets. An empirical probability density function (pdf) of volatility is obtained and compared with the theoretical predictions of a lognormal model and of the Hull and White model. The lognormal model well describes the pdf in the region of low values of volatility whereas the Hull and White model better approximates the empirical pdf for large values of volatility. Both models fail in describing the empirical pdf over a moderately large volatility range.

SERS spectra of pyridine adsorbed on nickel film prepared by magnetron sputtering

NASA Astrophysics Data System (ADS)

Li, Daoyong; Ouyang, Yu; Chen, Li; Cao, Weiran; Shi, Shaohua

2011-02-01

As a repeating well and cheaper enhancement substrate, the nickel film was fabricated with magnetron sputtering coating instrument. Surface enhanced Raman spectra (SERS) of pyridine adsorbed on this nickel film are compared with the experimental values of gaseous pyridine, the theoretical value of pyridine solution listed in other literatures and our method is better than electro-chemical etching electrode method for large scale preparation. The enhancement factor of the nickel film is calculated and the result indicates that magnetron sputtering coating technology is feasible for obtaining good SERS active surface.

Jeans instability of a dusty plasma with dust charge variations

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

Hakimi Pajouh, H., E-mail: hakimi@alzahra.ac.ir; Afshari, N.

2015-09-15

The effect of the dust charge variations on the stability of a self-gravitating dusty plasma has been theoretically investigated. The dispersion relation for the dust-acoustic waves in a self-gravitating dusty plasma is obtained. It is shown that the dust charge variations have significant effects. It increases the growth rate of instability and the instability cutoff wavenumbers. It is found that by increasing the value of the ions temperature and the absolute value of the equilibrium dust charge, the cutoff wavenumber decreases and the stability region is extended.

Spin dependence of intra-ground-state-band E2 transitions in the SU(3) limit of the sdg interacting boson model

NASA Astrophysics Data System (ADS)

Long, G. L.; Ji, H. Y.

1998-04-01

B(E2, L+2-->L) transitions in the sdg interacting boson model SU(3) limit are studied with a general E2 transition operator. Analytical expressions are obtained using a group theoretic method. It is found that when using transition operators of the form (d†g~+g†d~)2 or (g†g~)2, the B(E2, L+2-->L) values in the ground-state band have an L(L+3) dependent term. As L increases, the B(E2) values can be larger than the rigid rotor model value. Application to 236,238U is discussed.

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.

Theoretical studies on a TeO2/ZnO/diamond-layered structure for zero TCD SAW devices

NASA Astrophysics Data System (ADS)

Dewan, Namrata; Sreenivas, K.; Gupta, Vinay

2008-08-01

High-frequency surface acoustic wave (SAW) devices based on diamond substrate are useful because of their very high SAW velocity. In the present work, SAW propagation characteristics, such as phase velocity, coupling coefficient and temperature coefficient of delay (TCD) of a TeO2/ZnO/diamond-layered structure, are examined using theoretical calculations. The ZnO/diamond bi-layer structure is found to exhibit a high positive TCD value. A zero TCD device structure is obtained after integration with a TeO2 over layer having a negative TCD value. Introduction of a non-piezoelectric TeO2 over layer on the bi-layer structure (ZnO/diamond) increases the coupling coefficient. A relatively low thickness of TeO2 thin film (~(1.6-3.1) × 10-3λ) is required to achieve temperature-stable SAW devices based on diamond.

Comparison of parameterized nitric acid rainout rates using a coupled stochastic-photochemical tropospheric model

NASA Technical Reports Server (NTRS)

Stewart, Richard W.; Thompson, Anne M.; Owens, Melody A.; Herwehe, Jerold A.

1989-01-01

A major tropospheric loss of soluble species such as nitric acid results from scavenging by water droplets. Several theoretical formulations have been advanced which relate an effective time-independent loss rate for soluble species to statistical properties of precipitation such as the wet fraction and length of a precipitation cycle. In this paper, various 'effective' loss rates that have been proposed are compared with the results of detailed time-dependent model calculations carried out over a seasonal time scale. The model is a stochastic precipitation model coupled to a tropospheric photochemical model. The results of numerous time-dependent seasonal model runs are used to derive numerical values for the nitric acid residence time for several assumed sets of preciptation statistics. These values are then compared with the results obtained by utilizing theoretical 'effective' loss rates in time-independent models.

Microwave Conductivity of Laser Ablated YBa2Cu3O7-delta Superconducting Films and Its Relation to Microstrip Transmission Line Performance

NASA Technical Reports Server (NTRS)

Bhasin, K. B.; Warner, J. D.; Chorey, C. M.; Ebihara, B. T.; Romanofsky, R. R.; Heinen, V. O.

1990-01-01

We report on the values of the microwave conductivity in the normal (sigma(subN)) and superconducting (sigma*=sigma(sub1)-j sigma(sub2)) states of two laser ablated YBa2CU3O7(sigma) thin films at 35 GHz, in the temperature range from 20 to 300 K. The films 0.7 and 0.4 micrometers) were deposited on LaA10(sub3) by laser ablation. The conductivity was obtained from the microwave power transmitted through the films and assuming a two-fluid model. Values of sigma(subN) approximately 2.3 X 10(exp5) S/m at room temperature for both films, and of sigma(sub1) approximately 6.3 X 10(exp5) and 4.6 X 10(exp5) S/m at temperatures around 80 K were obtained for the 0.7 and 0.4 micrometer films respectively. For sigma(sub2) values of 4.9 X 10(exp6) and 5.4 X 10(exp6) S/m were obtained for the 0.7 and 0.4 micrometer films at 80 K. The expected conductor losses and Q-factor of a superconducting ring resonator were calculated using these conductivity values. The theoretical values were then compared with the experimental results obtained for a resonator fabricated from one of these films.

Losses in radial inflow turbines

NASA Technical Reports Server (NTRS)

Khalil, I. M.; Tabakoff, W.; Hamed, A.

1976-01-01

A study was conducted to determine experimentally and theoretically the losses in radial inflow turbine nozzles. Extensive experimental data was obtained to investigate the flow behavior in a full-scale radial turbine stator annulus. A theoretical model to predict the losses in both the vaned and vaneless regions of the nozzle was developed. In this analysis, the interaction effects between the stator and the rotor are not considered. It was found that the losses incurred due to the end wall boundary layers can be significant, especially if they are characterized by a strong crossflow. The losses estimated using the analytical study are compared with the experimentally determined values.

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

Chen Jihuan; Zhao Jiarong; Huang Xuguang

A simple fiber-optic sensor based on Fabry-Perot interference for refractive index measurement of optical glass is investigated both theoretically and experimentally. A broadband light source is coupled into an extrinsic fiber Fabry-Perot cavity formed by the surfaces of a sensing fiber end and the measured sample. The interference signals from the cavity are reflected back into the same fiber. The refractive index of the sample can be obtained by measuring the contrast of the interference fringes. The experimental data meet with the theoretical values very well. The proposed technique is a new method for glass refractive index measurement with amore » simple, solid, and compact structure.« less

Lateral variations in lower mantle seismic velocity

NASA Technical Reports Server (NTRS)

Duffy, Thomas S.; Ahrens, Thomas J.

1992-01-01

To obtain a theoretical model which provides a rationale for the observed high values of velocity variations, the effect of a 0.1 to 0.2 percent partially molten volatile-rich material in various geometries which are heterogeneously dispersed in the lower mantle is examined. Data obtained indicate that, depending on aspect ratio and geometry, 0.1-0.2 percent partial melting in conjunction with about 100 K thermal anomalies can explain the seismic variations provided the compressibility of the melt differs by less than about 20 percent from the surrounding solid.

Monetary and affective judgments of consumer goods: modes of evaluation matter.

PubMed

Seta, John J; Seta, Catherine E; McCormick, Michael; Gallagher, Ashleigh H

2014-01-01

Participants who evaluated 2 positively valued items separately reported more positive attraction (using affective and monetary measures) than those who evaluated the same two items as a unit. In Experiments 1-3, this separate/unitary evaluation effect was obtained when participants evaluated products that they were purchasing for a friend. Similar findings were obtained in Experiments 4 and 5 when we considered the amount participants were willing to spend to purchase insurance for items that they currently owned. The averaging/summation model was contrasted with several theoretical perspectives and implicated averaging and summation integration processes in how items are evaluated. The procedural and theoretical similarities and differences between this work and related research on unpacking, comparison processes, public goods, and price bundling are discussed. Overall, the results support the operation of integration processes and contribute to an understanding of how these processes influence the evaluation and valuation of private goods.

Spatial Control of Photoacid Diffusion in Chemically Amplified Resist (CAR) via External Electric Field.

PubMed

Kim, Jinok; Yoo, Gwangwe; Park, Jin; Park, Jin-Hong

2018-09-01

We investigated the effect of an electric field-based post exposure bake (EF-PEB) process on photoacid diffusion and pattern formation. To investigate the control of photoacid diffusion experimentally, the EF-PEB processes was performed at various temperatures. Cross sectional images of various EF-PEB processed samples were obtained by scanning electron microscopy (SEM) after ion beam milling. In addition, we conducted a numerical analysis of photoacid distribution and diffusion with following Fick's second law and compared the experimental results with our theoretical model. The drift distance was theoretically predicted by multiplying drift velocity and EF-PEB time, and the experimental values were obtained by finding the difference in pattern depths of PEB/EFPEB samples. Finally, an EF-PEB temperature of 85 °C was confirmed as the optimum condition to maximize photoacid drift distance using the electric field.

Studies on the weak interactions and CT complex formations between chloranilic acid, 2,3-dichloro-5,6-dicyano-p-benzoquinone, tetracyanoethylene and papaverine in acetonitrile and their thermodynamic properties, theoretically, spectrophotometrically aided by FTIR

NASA Astrophysics Data System (ADS)

Datta, Asim Sagar; (Chattaraj), Seema Bagchi; Chakrabortty, Ashutosh; Lahiri, Sujit Chandra

2015-07-01

Spectrophotometric, FTIR and theoretical studies of the charge-transfer complexes between mild narcotic drug papaverine and the acceptors chloranilic acid (Cl-A), 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ) and tetracyanoethylene (TCNE) in acetonitrile, their association constants, thermodynamic (ΔG0, ΔH0 and ΔS0) and other related properties had been described. Papaverine was found to form colored charge-transfer complexes with Cl-A, DDQ and TCNE in acetonitrile. The absorption maxima of the complexes were 518.5, 584.0 and 464.0 nm for Cl-A complex, DDQ complex, and TCNE complex respectively. The compositions of the papaverine complexes were determined to be 1:1 from Job's method of continuous variation. Solid complexes formed between papaverine and the acceptors were isolated. Comparison of the FTIR spectra of the solid complexes between papaverine and the acceptors and their constituents showed considerable shift in absorption peaks, changes in intensities of the peaks and formation of the new bands on complexation. However, no attempt has been made to purify the complexes and study the detailed spectra both theoretically and experimentally. The energies hνCT of the charge-transfer complexes were compared with the theoretical values of hνCT of the complexes obtained from HOMO and LUMO of the donor and the acceptors. The reasons for the differences in hνCT values were explained. Density function theory was used for calculation. hνCT (experimental) values of the transition energies of the complexes in acetonitrile differed from hνCT (theoretical) values. IDV value of papaverine was calculated. Charge-transfer complexes were assumed to be partial electrovalent compounds with organic dative ions D+ and A- (in the excited state) and attempts had been made to correlate the energy changes for the formation of the complexes with the energy changes for the formation of electrovalent compounds between M+ and X- ions.

Assessment of bronchial wall thickness and lumen diameter in human adults using multi-detector computed tomography: comparison with theoretical models

PubMed Central

Montaudon, M; Desbarats, P; Berger, P; de Dietrich, G; Marthan, R; Laurent, F

2007-01-01

A thickened bronchial wall is the morphological substratum of most diseases of the airway. Theoretical and clinical models of bronchial morphometry have so far focused on bronchial lumen diameter, and bronchial length and angles, mainly assessed from bronchial casts. However, these models do not provide information on bronchial wall thickness. This paper reports in vivo values of cross-sectional wall area, lumen area, wall thickness and lumen diameter in ten healthy subjects as assessed by multi-detector computed tomography. A validated dedicated software package was used to measure these morphometric parameters up to the 14th bronchial generation, with respect to Weibel's model of bronchial morphometry, and up to the 12th according to Boyden's classification. Measured lumen diameters and homothety ratios were compared with theoretical values obtained from previously published studies, and no difference was found when considering dichotomic division of the bronchial tree. Mean wall area, lumen area, wall thickness and lumen diameter were then provided according to bronchial generation order, and mean homothety ratios were computed for wall area, lumen area and wall thickness as well as equations giving the mean value of each parameter for a given bronchial generation with respect to its value in generation 0 (trachea). Multi-detector computed tomography measurements of bronchial morphometric parameters may help to improve our knowledge of bronchial anatomy in vivo, our understanding of the pathophysiology of bronchial diseases and the evaluation of pharmacological effects on the bronchial wall. PMID:17919291

Site Characterization in the Urban Area of Tijuana, B. C., Mexico by Means of: H/V Spectral Ratios, Spectral Analysis of Surface Waves, and Random Decrement Method

NASA Astrophysics Data System (ADS)

Tapia-Herrera, R.; Huerta-Lopez, C. I.; Martinez-Cruzado, J. A.

2009-05-01

Results of site characterization for an experimental site in the metropolitan area of Tijuana, B. C., Mexico are presented as part of the on-going research in which time series of earthquakes, ambient noise, and induced vibrations were processed with three different methods: H/V spectral ratios, Spectral Analysis of Surface Waves (SASW), and the Random Decrement Method, (RDM). Forward modeling using the wave propagation stiffness matrix method (Roësset and Kausel, 1981) was used to compute the theoretical SH/P, SV/P spectral ratios, and the experimental H/V spectral ratios were computed following the conventional concepts of Fourier analysis. The modeling/comparison between the theoretical and experimental H/V spectral ratios was carried out. For the SASW method the theoretical dispersion curves were also computed and compared with the experimental one, and finally the theoretical free vibration decay curve was compared with the experimental one obtained with the RDM. All three methods were tested with ambient noise, induced vibrations, and earthquake signals. Both experimental spectral ratios obtained with ambient noise as well as earthquake signals agree quite well with the theoretical spectral ratios, particularly at the fundamental vibration frequency of the recording site. Differences between the fundamental vibration frequencies are evident for sites located at alluvial fill (~0.6 Hz) and at sites located at conglomerate/sandstones fill (0.75 Hz). Shear wave velocities for the soft soil layers of the 4-layer discrete soil model ranges as low as 100 m/s and up to 280 m/s. The results with the SASW provided information that allows to identify low velocity layers, not seen before with the traditional seismic methods. The damping estimations obtained with the RDM are within the expected values, and the dominant frequency of the system also obtained with the RDM correlates within the range of plus-minus 20 % with the one obtained by means of the H/V spectral ratio.

Calculation of long range forces and their applications in determining gaseous properties

NASA Technical Reports Server (NTRS)

Singh, J. J.

1979-01-01

A discussion of various theoretical and experimental techniques for the calculation of long range interaction between two atomic systems at moderate separation is presented. Some applications of these techniques for obtaining gaseous properties are described. The forces between neutral molecules and metallic surfaces are also discussed and numerical values of heats of adsorption for a number of systems are calculated.

Stark broadening parameters and transition probabilities of persistent lines of Tl II

NASA Astrophysics Data System (ADS)

de Andrés-García, I.; Colón, C.; Fernández-Martínez, F.

2018-05-01

The presence of singly ionized thallium in the stellar atmosphere of the chemically peculiar star χ Lupi was reported by Leckrone et al. in 1999 by analysis of its stellar spectrum obtained with the Goddard High Resolution Spectrograph (GHRS) on board the Hubble Space Telescope. Atomic data about the spectral line of 1307.50 Å and about the hyperfine components of the spectral lines of 1321.71 Å and 1908.64 Å were taken from different sources and used to analyse the isotopic abundance of thallium II in the star χ Lupi. From their results the authors concluded that the photosphere of the star presents an anomalous isotopic composition of Tl II. A study of the atomic parameters of Tl II and of the broadening by the Stark effect of its spectral lines (and therefore of the possible overlaps of these lines) can help to clarify the conclusions about the spectral abundance of Tl II in different stars. In this paper we present calculated values of the atomic transition probabilities and Stark broadening parameters for 49 spectral lines of Tl II obtained by using the Cowan code including core polarization effects and the Griem semiempirical approach. Theoretical values of radiative lifetimes for 11 levels (eight with experimental values in the bibliography) are calculated and compared with the experimental values in order to test the quality of our results. Theoretical trends of the Stark width and shift parameters versus the temperature for spectral lines of astrophysical interest are displayed. Trends of our calculated Stark width for the isoelectronic sequence Tl II-Pb III-Bi IV are also displayed.

Ignition and Combustion of Bulk Metals in a Microgravity Environment

NASA Technical Reports Server (NTRS)

Branch, M. C.; Daily, J. W.; Abbud-Madrid, A.

1996-01-01

This annual report summarizes the latest results obtained in a NASA-supported project to investigate the effect of gravity on the ignition and combustion of bulk metals. The experimental arrangement used for this purpose consists of a 1000-W xenon lamp that irradiates the top surface of cylindrical titanium and magnesium specimens, 4 mm in diameter and 4 mm in height, in a quiescent, pure-oxygen environment at 1 atm. Reduced gravity is obtained from the NASA LeRC DC-9 aircraft flying parabolic trajectories. Values of critical and ignition temperatures are obtained from thermocouple records. Qualitative observations and propagation rates are extracted from high-speed cinematography. Emission spectra of gas-phase reactions are obtained with an imaging spectrograph/diode array system. It was found that high applied heating rates and large internal conduction losses generate critical and ignition temperatures that are several hundred degrees above the values obtained from isothermal experiments. Because of high conduction and radiation heat losses, no appreciable effect on ignition temperatures with reduced convection in low gravity is detected. Lower propagation rates of the molten interface on titanium and of ignition waves on magnesium are obtained at reduced gravity. These rates are compared to theoretical results from heat conduction analyses with a diffusion/convection controlled reaction. The close agreement found between experimental and theoretical values indicates the importance of the influence of natural convection-enhanced oxygen transport on combustion rates. Lower oxygen flux and lack of oxide product removal in the absence of convective currents appear to be responsible for longer burning times of magnesium diffusion flames at reduced gravity. The accumulation of condensed oxide particles in the flame front at low gravity produces a previously unreported unsteady explosion phenomenon in bulk magnesium flames. This spherically symmetric explosion phenomenon seems to be driven by increased radiation heat transfer from the flame front to an evaporating metal core covered by a porous, flexible oxide coating. These important results have revealed the significant role of gravity on the burning of metals, and are now being used as the database for future experiments to be conducted with different metals at various pressures, oxygen concentrations and gravity levels.

Global exponential periodicity and stability of discrete-time complex-valued recurrent neural networks with time-delays.

PubMed

Hu, Jin; Wang, Jun

2015-06-01

In recent years, complex-valued recurrent neural networks have been developed and analysed in-depth in view of that they have good modelling performance for some applications involving complex-valued elements. In implementing continuous-time dynamical systems for simulation or computational purposes, it is quite necessary to utilize a discrete-time model which is an analogue of the continuous-time system. In this paper, we analyse a discrete-time complex-valued recurrent neural network model and obtain the sufficient conditions on its global exponential periodicity and exponential stability. Simulation results of several numerical examples are delineated to illustrate the theoretical results and an application on associative memory is also given. Copyright © 2015 Elsevier Ltd. All rights reserved.

Electrochemical and theoretical analysis of the reactivity of shikonin derivatives: dissociative electron transfer in esterified compounds.

PubMed

Armendáriz-Vidales, Georgina; Frontana, Carlos

2014-09-07

An electrochemical and theoretical analysis of a series of shikonin derivatives in aprotic media is presented. Results showed that the first electrochemical reduction signal is a reversible monoelectronic transfer, generating a stable semiquinone intermediate; the corresponding E(I)⁰ values were correlated with calculated values of electroaccepting power (ω(+)) and adiabatic electron affinities (A(Ad)), obtained with BH and HLYP/6-311++G(2d,2p) and considering the solvent effect, revealing the influence of intramolecular hydrogen bonding and the substituting group at position C-2 in the experimental reduction potential. For the second reduction step, esterified compounds isobutyryl and isovalerylshikonin presented a coupled chemical reaction following dianion formation. Analysis of the variation of the dimensionless cathodic peak potential values (ξ(p)) as a function of the scan rate (v) functions and complementary experiments in benzonitrile suggested that this process follows a dissociative electron transfer, in which the rate of heterogeneous electron transfer is slow (~0.2 cm s(-1)), and the rate constant of the chemical process is at least 10(5) larger.

Preliminary research of a novel center-driven robot for upper extremity rehabilitation.

PubMed

Cao, Wujing; Zhang, Fei; Yu, Hongliu; Hu, Bingshan; Meng, Qiaoling

2018-01-19

Loss of upper limb function often appears after stroke. Robot-assisted systems are becoming increasingly common in upper extremity rehabilitation. Rehabilitation robot provides intensive motor therapy, which can be performed in a repetitive, accurate and controllable manner. This study aims to propose a novel center-driven robot for upper extremity rehabilitation. A new power transmission mechanism is designed to transfer the power to elbow and shoulder joints from three motors located on the base. The forward and inverse kinematics equations of the center-driven robot (CENTROBOT) are deduced separately. The theoretical values of the scope of joint movements are obtained with the Denavit-Hartenberg parameters method. A prototype of the CENTROBOT is developed and tested. The elbow flexion/extension, shoulder flexion/extension and shoulder adduction/abduction can be realized of the center-driven robot. The angles value of joints are in conformity with the theoretical value. The CENTROBOT reduces the overall size of the robot arm, the influence of motor noise, radiation and other adverse factors by setting all motors on the base. It can satisfy the requirements of power and movement transmission of the robot arm.

Modeling and simulation of driver's anticipation effect in a two lane system on curved road with slope

NASA Astrophysics Data System (ADS)

Kaur, Ramanpreet; Sharma, Sapna

2018-06-01

The complexity of traffic flow phenomena on curved road with slope is investigated and a new lattice model is presented with the addition of driver's anticipation effect for two lane system. The condition under which the free flow turns into the jammed one, is obtained theoretically by using stability analysis. The results obtained through linear analysis indicates that the stable region increases (decreases) corresponding to uphill (downhill) case due to increasing slope angle for fixed anticipation parameter. It is found that when the vehicular density becomes higher than a critical value, traffic jam appears in the form of kink antikink density waves. Analytically, the kink antikink density waves are described by the solution of mKdV equation obtained from non linear analysis. In addition, the theoretical results has been verified through numerical simulation, which confirm that the slope on a curved highway significantly influence the traffic dynamics and traffic jam can be suppressed efficiently by considering the anticipation parameter in a two lane lattice model when lane changing is allowed.

The physics behind Van der Burgh's empirical equation, providing a new predictive equation for salinity intrusion in estuaries

NASA Astrophysics Data System (ADS)

Zhang, Zhilin; Savenije, Hubert H. G.

2017-07-01

The practical value of the surprisingly simple Van der Burgh equation in predicting saline water intrusion in alluvial estuaries is well documented, but the physical foundation of the equation is still weak. In this paper we provide a connection between the empirical equation and the theoretical literature, leading to a theoretical range of Van der Burgh's coefficient of 1/2 < K < 2/3 for density-driven mixing which falls within the feasible range of 0 < K < 1. In addition, we developed a one-dimensional predictive equation for the dispersion of salinity as a function of local hydraulic parameters that can vary along the estuary axis, including mixing due to tide-driven residual circulation. This type of mixing is relevant in the wider part of alluvial estuaries where preferential ebb and flood channels appear. Subsequently, this dispersion equation is combined with the salt balance equation to obtain a new predictive analytical equation for the longitudinal salinity distribution. Finally, the new equation was tested and applied to a large database of observations in alluvial estuaries, whereby the calibrated K values appeared to correspond well to the theoretical range.

Measurement of cross-sections for the 93Nb(p,n)93mMo and 93Nb(p,pn)92mNb reactions up to ∼20 MeV energy

NASA Astrophysics Data System (ADS)

Lawriniang, B.; Ghosh, R.; Badwar, S.; Vansola, V.; Santhi Sheela, Y.; Suryanarayana, S. V.; Naik, H.; Naik, Y. P.; Jyrwa, B.

2018-05-01

Excitation functions of the 93Nb(p,n)93mMo and 93Nb(p,pn)92mNb reactions were measured from threshold energies to ∼ 20MeV by employing stacked foil activation technique in combination with the off-line γ-ray spectroscopy at the BARC-TIFR Pelletron facility, Mumbai. For the 20 MeV proton beam, the energy degradation along the stack was calculated using the computer code SRIM 2013. The proton beam intensity was determined via the natCu(p,x)62Zn monitor reaction. The experimental data obtained were compared with the theoretical results from TALYS-1.8 as well as with the literature data available in EXFOR. It was found that for the 93Nb(p,n)92mMo reaction, the present data are in close agreement with some of the recent literature data and the theoretical values based on TALYS-1.8 but are lower than the other literature data. In the case of 93Nb(p,pn)93mNb reaction, present data agree very well with the literature data and the theoretical values.

Boundary conditions for a one-sided numerical model of evaporative instabilities in sessile drops of ethanol on heated substrates

NASA Astrophysics Data System (ADS)

Semenov, Sergey; Carle, Florian; Medale, Marc; Brutin, David

2017-12-01

The work is focused on obtaining boundary conditions for a one-sided numerical model of thermoconvective instabilities in evaporating pinned sessile droplets of ethanol on heated substrates. In the one-sided model, appropriate boundary conditions for heat and mass transfer equations are required at the droplet surface. Such boundary conditions are obtained in the present work based on a derived semiempirical theoretical formula for the total droplet's evaporation rate, and on a two-parametric nonisothermal approximation of the local evaporation flux. The main purpose of these boundary conditions is to be applied in future three-dimensional (3D) one-sided numerical models in order to save a lot of computational time and resources by solving equations only in the droplet domain. Two parameters, needed for the nonisothermal approximation of the local evaporation flux, are obtained by fitting computational results of a 2D two-sided numerical model. Such model is validated here against parabolic flight experiments and the theoretical value of the total evaporation rate. This study combines theoretical, experimental, and computational approaches in convective evaporation of sessile droplets. The influence of the gravity level on evaporation rate and contributions of different mechanisms of vapor transport (diffusion, Stefan flow, natural convection) are shown. The qualitative difference (in terms of developing thermoconvective instabilities) between steady-state and unsteady numerical approaches is demonstrated.

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.

Ultrahigh pressure superconductivity in molybdenum disulfide

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

Chi, Zhenhua; Yen, Feihsiang; Peng, Feng

2015-03-18

Superconductivity commonly appears under pressure in charge densit wave (CDW)-bearing transition metal dichalcogenides (TMDs) 1,2, but ha emerged so far only via either intercalation with electron donors 3 or electrostati doping 4 in CDW-free TMDs. Theoretical calculations have predicted that th latter should be metallized through bandgap closure under pressure 5,6, bu superconductivity remained elusive in pristine 2H-MoS 2 upon substantia compression, where a pressure of up to 60 GPa only evidenced the metalli state 7,8. Here we report the emergence of superconductivity in pristine 2H-MoS at 90 GPa. The maximum onset transition temperature T c (onset) of 11.5 K,more » th highest value among TMDs and nearly constant from 120 up to 200 GPa, is wel above that obtained by chemical doping3 but comparable to that obtained b electrostatic doping4. T c (onset) is more than an order of magnitude larger tha present theoretical expectations, raising questions on either the curren calculation methodologies or the mechanism of the pressure-induced pairin state. Lastly, our findings strongly suggest further experimental and theoretical effort directed toward the study of the pressure-induced superconductivity in all CDWfre TMDs.« less

Vibration and loads in hingeless rotors. Volume 1: Theoretical analyses

NASA Technical Reports Server (NTRS)

Watts, G. A.; London, R. J.

1972-01-01

Analytic methods are developed for calculating blade loads and shaft-transmitted vibratory forces in stiff bladed hingeless rotors operating at advance ratios from mu = .3 to mu = 2.0. Calculated shaft harmonic moments compared well with experimental values when the blade first flap frequency was in the region of two-per-revolution harmonic excitation. Calculated blade bending moment azimuthal distributions due to changes in cyclic pitch agreed well with experiment at radial stations near the blade root at values of the ratio of first flap frequency to rotor rotation rate from 1.5 to 5.0. At stations near the blade tip good agreement was only obtained at the higher values of frequency ratio.

Nonlinear experimental dye-doped nematic liquid crystal optical transmission spectra estimated by neural network empirical physical formulas

NASA Astrophysics Data System (ADS)

Yildiz, Nihat; San, Sait Eren; Köysal, Oğuz

2010-09-01

In this paper, two complementary objectives related to optical transmission spectra of nematic liquid crystals (NLCs) were achieved. First, at room temperature, for both pure and dye (DR9) doped E7 NLCs, the 10-250 W halogen lamp transmission spectra (wavelength 400-1200 nm) were measured at various bias voltages. Second, because the measured spectra were inherently highly nonlinear, it was difficult to construct explicit empirical physical formulas (EPFs) to employ as transmittance functions. To avoid this difficulty, layered feedforward neural networks (LFNNs) were used to construct explicit EPFs for these theoretically unknown nonlinear NLC transmittance functions. As we theoretically showed in a previous work, a LFNN, as an excellent nonlinear function approximator, is highly relevant to EPF construction. The LFNN-EPFs efficiently and consistently estimated both the measured and yet-to-be-measured nonlinear transmittance response values. The experimentally obtained doping ratio dependencies and applied bias voltage responses of transmittance were also confirmed by LFFN-EPFs. This clearly indicates that physical laws embedded in the physical data can be faithfully extracted by the suitable LFNNs. The extraordinary success achieved with LFNN here suggests two potential applications. First, although not attempted here, these LFNN-EPFs, by such mathematical operations as derivation, integration, minimization etc., can be used to obtain further transmittance related functions of NLCs. Second, for a given NLC response function, whose theoretical nonlinear functional form is yet unknown, a suitable experimental data based LFNN-EPF can be constructed to predict the yet-to-be-measured values.

Optimal Detection of a Localized Perturbation in Random Networks of Integrate-and-Fire Neurons.

PubMed

Bernardi, Davide; Lindner, Benjamin

2017-06-30

Experimental and theoretical studies suggest that cortical networks are chaotic and coding relies on averages over large populations. However, there is evidence that rats can respond to the short stimulation of a single cortical cell, a theoretically unexplained fact. We study effects of single-cell stimulation on a large recurrent network of integrate-and-fire neurons and propose a simple way to detect the perturbation. Detection rates obtained from simulations and analytical estimates are similar to experimental response rates if the readout is slightly biased towards specific neurons. Near-optimal detection is attained for a broad range of intermediate values of the mean coupling between neurons.

Positron lifetime calculation for the elements of the periodic table.

PubMed

Campillo Robles, J M; Ogando, E; Plazaola, F

2007-04-30

Theoretical positron lifetime values have been calculated systematically for most of the elements of the periodic table. Self-consistent and non-self-consistent schemes have been used for the calculation of the electronic structure in the solid, as well as different parametrizations for the positron enhancement factor and correlation energy. The results obtained have been studied and compared with experimental data, confirming the theoretical trends. As is known, positron lifetimes in bulk show a periodic behaviour with atomic number. These calculations also confirm that monovacancy lifetimes follow the same behaviour. The effects of enhancement factors used in calculations have been commented upon. Finally, we have analysed the effects that f and d electrons have on positron lifetimes.

Optimal Detection of a Localized Perturbation in Random Networks of Integrate-and-Fire Neurons

NASA Astrophysics Data System (ADS)

Bernardi, Davide; Lindner, Benjamin

2017-06-01

Experimental and theoretical studies suggest that cortical networks are chaotic and coding relies on averages over large populations. However, there is evidence that rats can respond to the short stimulation of a single cortical cell, a theoretically unexplained fact. We study effects of single-cell stimulation on a large recurrent network of integrate-and-fire neurons and propose a simple way to detect the perturbation. Detection rates obtained from simulations and analytical estimates are similar to experimental response rates if the readout is slightly biased towards specific neurons. Near-optimal detection is attained for a broad range of intermediate values of the mean coupling between neurons.

The role of Euler buckling instability in the fabrication of nanoelectromechanical systems on the basis of GaAs/AlGaAs heterostructures

NASA Astrophysics Data System (ADS)

Shevyrin, A. A.; Pogosov, A. G.; Budantsev, M. V.; Bakarov, A. K.; Toropov, A. I.; Ishutkin, S. V.; Shesterikov, E. V.; Kozhukhov, A. S.; Kosolobov, S. S.; Gavrilova, T. A.

2012-12-01

Mechanical stresses are investigated in suspended nanowires made on the basis of GaAs/AlGaAs heterostructures. Though there are no intentionally introduced stressor layers in the heterostructure, the nanowires are subject to Euler buckling instability. In the wide nanowires, the out-of-plane buckling is observed at length significantly smaller (3 times) than the theoretically estimated critical value, while in the narrow nanowires, the experimentally measured critical length of the in-plane buckling coincides with the theoretical estimation. The possible reasons for the obtained discrepancy are considered. The observed peculiarities should be taken into account in the fabrication of nanomechanical and nanoelectromechanical systems.

Quantum percolation in cuprate high-temperature superconductors

PubMed Central

Phillips, J. C.

2008-01-01

Although it is now generally acknowledged that electron–phonon interactions cause cuprate superconductivity with Tc values ≈100 K, the complexities of atomic arrangements in these marginally stable multilayer materials have frustrated both experimental analysis and theoretical modeling of the remarkably rich data obtained both by angle-resolved photoemission (ARPES) and high-resolution, large-area scanning tunneling microscopy (STM). Here, we analyze the theoretical background in terms of our original (1989) model of dopant-assisted quantum percolation (DAQP), as developed further in some two dozen articles, and apply these ideas to recent STM data. We conclude that despite all of the many difficulties, with improved data analysis it may yet be possible to identify quantum percolative paths. PMID:18626024

Average M shell fluorescence yields for elements with 70≤Z≤92

NASA Astrophysics Data System (ADS)

Kahoul, A.; Deghfel, B.; Aylikci, V.; Aylikci, N. K.; Nekkab, M.

2015-03-01

The theoretical, experimental and analytical methods for the calculation of average M-shell fluorescence yield (ω¯M ) of different elements are very important because of the large number of their applications in various areas of physical chemistry and medical research. In this paper, the bulk of the average M-shell fluorescence yield measurements reported in the literature, covering the period 1955 to 2005 are interpolated by using an analytical function to deduce the empirical average M-shell fluorescence yield in the atomic range of 70≤Z≤92. The results were compared with the theoretical and fitted values reported by other authors. Reasonable agreement was typically obtained between our result and other works.

Effect of antimony-oxide on the shielding properties of some sodium-boro-silicate glasses.

PubMed

Zoulfakar, A M; Abdel-Ghany, A M; Abou-Elnasr, T Z; Mostafa, A G; Salem, S M; El-Bahnaswy, H H

2017-09-01

Some sodium-silicate-boro-antimonate glasses having the molecular composition [(20) Na 2 O - (20) SiO 2 - (60-x) B 2 O 3 - (x) Sb 2 O 3 (where x takes the values 0, 5 … or 20)] have been prepared by the melt quenching method. The melting and annealing temperatures were 1500 and 650K respectively. The amorphous nature of the prepared samples was confirmed by using X-ray diffraction analysis. Both the experimental and empirical density and molar volume values showed gradual increase with increasing Sb 2 O 3 content. The empirical densities showed higher values than those obtained experimentally, while the empirical molar volume values appeared lower than those obtained experimentally, which confirm the amorphous nature and randomness character of the studied samples. The experimentally obtained shielding parameters were approximately coincident with those obtained theoretically by applying WinXCom program. At low gamma-ray energies (0.356 and 0.662MeV) Sb 2 O 3 has approximately no effect on the total Mass Attenuation Coefficient, while at high energies it acts to increase the total Mass Attenuation Coefficient gradually. The obtained Half Value Layer and Mean Free Path values showed gradual decrease as Sb 2 O 3 was gradually increased. Also, the Total Mass Attenuation Coefficient values obtained between about 0.8 and 3.0MeV gamma-ray energy showed a slight decrease, as gamma-ray photon energy increased. This may be due to the differences between the Attenuation Coefficients of both antimony and boron oxides at various gamma-ray photon energies. However, it can be stated that the addition of Sb 2 O 3 into sodium-boro-silicate glasses increases the gamma-ray Attenuation Coefficient and the best sample is that contains 20 mol% of Sb 2 O 3 , which is operating well at 0.356 and 0.662MeV gamma-ray. Copyright © 2017 Elsevier Ltd. All rights reserved.

Comparison of three nondestructive and contactless techniques for investigations of recombination parameters on an example of silicon samples

NASA Astrophysics Data System (ADS)

Chrobak, Ł.; Maliński, M.

2018-06-01

This paper presents a comparison of three nondestructive and contactless techniques used for determination of recombination parameters of silicon samples. They are: photoacoustic method, modulated free carriers absorption method and the photothermal radiometry method. In the paper the experimental set-ups used for measurements of the recombination parameters in these methods as also theoretical models used for interpretation of obtained experimental data have been presented and described. The experimental results and their respective fits obtained with these nondestructive techniques are shown and discussed. The values of the recombination parameters obtained with these methods are also presented and compared. Main advantages and disadvantages of presented methods have been discussed.

Ferromagnetic ordering in Mn-doped quantum wells GaAs-AlGaAs resulting from the virtual Anderson transition

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

Agrinskaya, N. V.; Berezovets, V. A.; Bouravlev, A.

We present our results obtained for Mn-doped GaAs quantum wells where the evidences of the ferromagnetic transition at relatively high temperatures were found at unusually small Mn concentrations. The observed values of hopping resistance at small temperatures evidenced that the samples are deep in the insulating regime. Thus the corresponding estimates of the overlapping integrals can hardly explain the large values of Curie temperatures T{sub c} ≃ 100 K. We develop a theoretical model qualitatively explaining the experimental results basing on the concept of virtual Anderson transition.

Peeling off an elastica from a smooth attractive substrate

NASA Astrophysics Data System (ADS)

Oyharcabal, Xabier; Frisch, Thomas

2005-03-01

Using continuum mechanics, we study theoretically the unbinding of an inextensible rod with free ends attracted by a smooth substrate and submitted to a vertical force. We use the elastica model in a medium-range van der Waals potential. We numerically solve a nonlinear boundary value problem and obtain the force-stretching relation at zero temperature. We obtain the critical force for which the rod unbinds from the substrate as a function of three dimensionless parameters, and we find two different regimes of adhesion. We study analytically the contact potential case as the van der Waals radius goes to zero.

Temperature profiles induced by a stationary CW laser beam in a multi-layer structure - Application to solar cell interconnect welding

NASA Astrophysics Data System (ADS)

Oh, J. E.; Ianno, N. J.; Ahmed, A. U.

A three-dimensional heat transfer model for heating of a multilayer structure by a stationary Gaussian CW CO2 laser beam is developed and applied to solar cell interconnect welding. This model takes into account the temperature dependence of the thermal conductivity and diffusivity as well as free carrier absorption of the incident beam in the silicon where appropriate. Finally, the theoretical temperature profiles are used to determine the weld spot size and these values are compared to results obtained from a simple welding experiment, where excellent agreement is obtained.

The multistate impact parameter method for molecular charge exchange in nitrogen

NASA Technical Reports Server (NTRS)

Ioup, J. W.

1980-01-01

The multistate impact parameter method is applied to the calculation of total cross sections for low energy change transfer between nitrogen ions and nitrogen molecules. Experimental data showing the relationships between total cross section and ion energy for various pressures and electron ionization energies were obtained. Calculated and experimental cross section values from the work are compared with the experimental and theoretical results of other investigators.

Gain measurements in stimulated rotational Raman scattering in para hydrogen

NASA Astrophysics Data System (ADS)

Corat, E. J.; Airoldi, V. J. T.; Scolari, S. L.; Ghizoni, C. C.

1986-06-01

The dependence on CO2-laser pump energy of the output Stokes radiation obtained through stimulated rotational Raman scattering in parahydrogen is studied experimentally. The effective plane-wave gain for this process was determined as a function of the scattered wavelength by using a theoretical expression for the scattered pulse energy. Experimental values for the gain follow an inverse-wavelength law and are in close agreement with theory.

Annual Report Number 12, 1 October 1979-30 September 1980,

DTIC Science & Technology

1980-12-01

experimental results using absorption coefficients derived from the work of Sauberer (1950), and a representative phase function derived from the results...deviations indicate that inaccuracies may be present in the absorption coefficients obtained by Sauberer . A paper describing in detail the theoretical...also needed in a number of extraterrestrial applications. The only data available between 400 and 900 nm have been those of Sauberer . He reported values

Towards High Resolution Numerical Algorithms for Wave Dominated Physical Phenomena

DTIC Science & Technology

2009-01-30

results are scaled as floating point operations per second, obtained by counting the number of floating point additions and multiplications in the...black horizontal line. Perhaps the most striking feature at first is the fact that the memory bandwidth measured for flux lifting transcends this...theoretical peak performance values. For a suitable CPU-limited workload, this means that a single workstation equipped with multiple GPUs can do work that

Modeling of four-terminal solar photovoltaic systems for field application

NASA Astrophysics Data System (ADS)

Vahanka, Harikrushna; Purohit, Zeel; Tripathi, Brijesh

2018-05-01

In this article a theoretical framework for mechanically stacked four-terminal solar photovoltaic (FTSPV) system has been proposed. In a mechanical stack arrangement, a semitransparent CdTe panel has been used as a top sub-module, whereas a μc-Si solar panel has been used as bottom sub-module. Theoretical modeling has been done to analyze the physical processes in the system and to estimate reliable prediction of the performance. To incorporate the effect of material, the band gap and the absorption coefficient data for CdTe and μc-Si panels have been considered. The electrical performance of the top and bottom panels operated in a mechanical stack has been obtained experimentally for various inter-panel separations in the range of 0-3 cm. Maximum output power density has been obtained for a separation of 0.75 cm. The mean value of output power density from CdTe (top panel) has been calculated as 32.3 Wm-2 and the mean value of output power density from μc-Si, the bottom panel of four-terminal photovoltaic system has been calculated as ˜3.5 Wm-2. Results reported in this study reveal the potential of mechanically stacked four-terminal tandem solar photovoltaic system towards an energy-efficient configuration.

3-methylcyclohexanone thiosemicarbazone: determination of E/Z isomerization barrier by dynamic high-performance liquid chromatography, configuration assignment and theoretical study of the mechanisms involved by the spontaneous, acid and base catalyzed processes.

PubMed

Carradori, Simone; Cirilli, Roberto; Dei Cicchi, Simona; Ferretti, Rosella; Menta, Sergio; Pierini, Marco; Secci, Daniela

2012-12-21

Here, we report on the simultaneous direct HPLC diastereo- and enantioseparation of 3-methylcyclohexanone thiosemicarbazone (3-MCET) on a polysaccharide-based chiral stationary phase under normal-phase conditions. The optimized chromatographic system was employed in dynamic HPLC experiments (DHPLC), as well as detection technique in a batch wise approach to determine the rate constants and the corresponding free energy activation barriers of the spontaneous, base- and acid-promoted E/Z diastereomerization of 3-MCET. The stereochemical characterization of four stereoisomers of 3-MCET was fully accomplished by integrating the results obtained by chemical correlation method with those derived by theoretical calculations and experimental investigations of circular dichroism (CD). As a final goal, a deepened analysis of the perturbing effect exercised by the stationary phase on rate constant values measured through DHPLC determinations as a function of the chromatographic separation factor α of the interconverting species was successfully accomplished. This revealed quite small deviations from the equivalent kinetic values obtained by off-column batch wise procedure, and suggested a possible effective correction of rate constants measured by DHPLC approach. Copyright © 2012 Elsevier B.V. All rights reserved.

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.

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.

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.

Crystal structure of minoxidil at low temperature and polymorph prediction.

PubMed

Martín-Islán, Africa P; Martín-Ramos, Daniel; Sainz-Díaz, C Ignacio

2008-02-01

An experimental and theoretical investigation on crystal forms of the popular and ubiquitous pharmaceutical Minoxidil is presented here. A new crystallization method is presented for Minoxidil (6-(1-piperidinyl)-2,4-pyrimidinediamide 3-oxide) in ethanol-poly(ethylene glycol), yielding crystals with good quality. The crystal structure is determined at low temperature, with a final R value of 0.035, corresponding to space group P2(1) (monoclinic) with cell dimensions a = 9.357(1) A, b = 8.231(1) A, c = 12.931(2) A, and beta = 90.353(4) degrees . Theoretical calculations of the molecular structure of Minoxidil are set forward using empirical force fields and quantum-mechanical methods. A theoretical prediction for Minoxidil crystal structure shows many possible polymorphs. The predicted crystal structures are compared with X-ray experimental data obtained in our laboratory, and the experimental crystal form is found to be one of the lowest energy polymorphs.

Junction Potentials Bias Measurements of Ion Exchange Membrane Permselectivity.

PubMed

Kingsbury, Ryan S; Flotron, Sophie; Zhu, Shan; Call, Douglas F; Coronell, Orlando

2018-04-17

Ion exchange membranes (IEMs) are versatile materials relevant to a variety of water and waste treatment, energy production, and industrial separation processes. The defining characteristic of IEMs is their ability to selectively allow positive or negative ions to permeate, which is referred to as permselectivity. Measured values of permselectivity that equal unity (corresponding to a perfectly selective membrane) or exceed unity (theoretically impossible) have been reported for cation exchange membranes (CEMs). Such nonphysical results call into question our ability to correctly measure this crucial membrane property. Because weighing errors, temperature, and measurement uncertainty have been shown to not explain these anomalous permselectivity results, we hypothesized that a possible explanation are junction potentials that occur at the tips of reference electrodes. In this work, we tested this hypothesis by comparing permselectivity values obtained from bare Ag/AgCl wire electrodes (which have no junction) to values obtained from single-junction reference electrodes containing two different electrolytes. We show that permselectivity values obtained using reference electrodes with junctions were greater than unity for CEMs. In contrast, electrodes without junctions always produced permselectivities lower than unity. Electrodes with junctions also resulted in artificially low permselectivity values for AEMs compared to electrodes without junctions. Thus, we conclude that junctions in reference electrodes introduce two biases into results in the IEM literature: (i) permselectivity values larger than unity for CEMs and (ii) lower permselectivity values for AEMs compared to those for CEMs. These biases can be avoided by using electrodes without a junction.

A combined experimental and DFT study of a novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine

NASA Astrophysics Data System (ADS)

Vijaya, P.; Sankaran, K. R.

2015-03-01

A novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine (UA) was prepared and characterized by IR, 1H and 13C NMR spectral studies. A 2D - potential energy scan (PES) of p-isobutylacetophenone (IBAP) was the portal to the conformational analysis of UA by density functional theory (DFT) methods using 6-31G(d,p) basis set by Gaussian 03 program. The theoretical IR frequencies were found to be in good agreement with the experimental values. The IR frequencies of UA were analyzed by means of Potential energy Distribution (PED %) calculation using Vibrational Energy Distribution Analysis (VEDA 4) program. The experimental NMR chemical shift values of UA were compared with the theoretical values obtained by DFT method. Nonlinear optical behavior of the unsymmetrical azine is also examined by the theoretically predicted values of dipole moment (μ), polarizability (α0) and first hyperpolarizability (βtot). Stability of the UA molecule has been analyzed using NBO analysis. The electrochemistry of UA studied experimentally by cyclic voltammetry is complemented by the computational analysis of the anionic form of the molecule UA. The determination of various global and local reactivity descriptors in the context of chemical reactivity is also performed and the electrophilicity at the vital atomic sites in UA is revealed. Bader's Atoms in molecules (AIM) theory of UA indicated the presence of intramolecular hydrogen bonding in the molecule. The molecular electrostatic potential (MEP) and HOMO-LUMO orbital analysis are also performed for the molecule UA.

A combined experimental and DFT study of a novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine.

PubMed

Vijaya, P; Sankaran, K R

2015-03-05

A novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine (UA) was prepared and characterized by IR, (1)H and (13)C NMR spectral studies. A 2D - potential energy scan (PES) of p-isobutylacetophenone (IBAP) was the portal to the conformational analysis of UA by density functional theory (DFT) methods using 6-31G(d,p) basis set by Gaussian 03 program. The theoretical IR frequencies were found to be in good agreement with the experimental values. The IR frequencies of UA were analyzed by means of Potential energy Distribution (PED %) calculation using Vibrational Energy Distribution Analysis (VEDA 4) program. The experimental NMR chemical shift values of UA were compared with the theoretical values obtained by DFT method. Nonlinear optical behavior of the unsymmetrical azine is also examined by the theoretically predicted values of dipole moment (μ), polarizability (α0) and first hyperpolarizability (βtot). Stability of the UA molecule has been analyzed using NBO analysis. The electrochemistry of UA studied experimentally by cyclic voltammetry is complemented by the computational analysis of the anionic form of the molecule UA. The determination of various global and local reactivity descriptors in the context of chemical reactivity is also performed and the electrophilicity at the vital atomic sites in UA is revealed. Bader's Atoms in molecules (AIM) theory of UA indicated the presence of intramolecular hydrogen bonding in the molecule. The molecular electrostatic potential (MEP) and HOMO-LUMO orbital analysis are also performed for the molecule UA. Copyright © 2014 Elsevier B.V. All rights reserved.

A strategic approach to physico-chemical analysis of bis (thiourea) lead chloride - A reliable semi-organic nonlinear optical crystal

NASA Astrophysics Data System (ADS)

Rajagopalan, N. R.; Krishnamoorthy, P.; Jayamoorthy, K.

2017-03-01

Good quality crystals of bis thiourea lead chloride (BTLC) have been grown by slow evaporation method from aqueous solution. Orthorhombic structure and Pna21 space group of the crystals have been identified by single crystal X-ray diffraction. Studies on nucleation kinetics of grown BTLC has been carried out from which meta-stable zone width, induction period, free energy change, critical radius, critical number and growth rate have been calculated. The experimental values of interfacial surface energy for the crystal growth process have been compared with theoretical models. Ultra violet transmittance studies resulted in a high transmittance and wide band gap energy suggested the required optical transparency of the crystal. The second harmonic generation (SHG) and phase matching nature of the crystal have been justified by Kurtz-Perry method. The SHG nature of the crystal has been further attested by the higher values of theoretical hyper polarizability. The dielectric nature of the crystals at different temperatures with varying frequencies has been thoroughly studied. The activation energy values of the electrical process have been calculated from ac conductivity study. Solid state parameters including valence electron plasma energy, Penn gap, Fermi energy and polarisability have been unveiled by theoretical approach and correlated with the crystal's SHG efficiency. The values of hardness number, elastic stiffness constant, Meyer's Index, minimum level of indentation load, load dependent constant, fracture toughness, brittleness index and corrected hardness obtained from Vicker's hardness test clearly showed that the BTLC crystal has good mechanical stability required for NLO device fabrication.

Optical phantoms with adjustable subdiffusive scattering parameters

NASA Astrophysics Data System (ADS)

Krauter, Philipp; Nothelfer, Steffen; Bodenschatz, Nico; Simon, Emanuel; Stocker, Sabrina; Foschum, Florian; Kienle, Alwin

2015-10-01

A new epoxy-resin-based optical phantom system with adjustable subdiffusive scattering parameters is presented along with measurements of the intrinsic absorption, scattering, fluorescence, and refractive index of the matrix material. Both an aluminium oxide powder and a titanium dioxide dispersion were used as scattering agents and we present measurements of their scattering and reduced scattering coefficients. A method is theoretically described for a mixture of both scattering agents to obtain continuously adjustable anisotropy values g between 0.65 and 0.9 and values of the phase function parameter γ in the range of 1.4 to 2.2. Furthermore, we show absorption spectra for a set of pigments that can be added to achieve particular absorption characteristics. By additional analysis of the aging, a fully characterized phantom system is obtained with the novelty of g and γ parameter adjustment.

Absolute quantification methods in tissue near-infrared spectroscopy

NASA Astrophysics Data System (ADS)

Matcher, Steven J.; Kirkpatrick, Peter J.; Nahid, K.; Cope, Mark; Delpy, David T.

1995-05-01

Recent work aimed at providing an absolute measurement of tissue haemoglobin saturation and a new instrument development, the spatially resolved spectrometer (SRS), are discussed. The theoretical basis of operation of this device and its hardware implementation are described and the results of validation studies on tissue simulating phantoms are presented as are preliminary measurements on human volunteers and observations on patients undergoing neurosurgery. In its present form the instrument appears to produce absolute haemoglobin saturation values for resting human skeletal muscle and the normally perfused human head which are rather low based on physiological expectations. However, we obtained a tight correlation between the saturation values measured by the SRS instrument and those obtained from blood-gas analysis of samples drawn from a jugular bulb catheter in one neurosurgery subject during clamping of the right carotid arteries.

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 standard method "hot peroxide" acidity titration, provided that labs report negative values. The authors recommend the third approach; i.e., net alkalinity = -Hot Acidity. ?? 2005 Elsevier Ltd. All rights reserved.

Flexible bent rod model with a saturating induced dipole moment to study the electric linear dichroism of DNA fragments

NASA Astrophysics Data System (ADS)

Bertolotto, Jorge A.; Umazano, Juan P.

2016-06-01

In the present work we make a theoretical study of the steady state electric linear dichroism of DNA fragments in aqueous solution. The here developed theoretical approach considers a flexible bent rod model with a saturating induced dipole moment. The electric polarizability tensor of bent DNA fragments is calculated considering a phenomenological model which theoretical and experimental backgroung is presented here. The model has into account the electric polarizability longitudinal and transversal to the macroion. Molecular flexibility is described using an elastic potential. We consider DNA fragments originally bent with bending fluctuations around an average bending angle. The induced dipole moment is supposed constant once the electric field strength grows up at critical value. To calculate the reduced electric linear dichroism we determine the optical factor considering the basis of the bent DNA perpendicular to the molecular axis. The orientational distribution function has into account the anisotropic electric properties and the molecule flexibility. We applied the present theoretical background to fit electric dichroism experimental data of DNA fragments reported in the bibliography in a wide range of molecular weight and electric field. From these fits, values of DNA physical properties are estimated. We compare and discuss the results here obtained with the theoretical and experimental data presented by other authors. The original contributions of this work are: the inclusion of the transversal electric polarizability saturating with the electric field, the description of the electric properties with an electric polarizability tensor dependant on the bending angle and the use of an arc model originally bent.

Resonance dynamical intermolecular interaction in the crystals of pure and binary mixture n-paraffins

NASA Astrophysics Data System (ADS)

Puchkovska, G. O.; Danchuk, V. D.; Makarenko, S. P.; Kravchuk, A. P.; Kotelnikova, E. N.; Filatov, S. K.

2004-12-01

In the present paper, we report temperature dependent FTIR spectra studies of Davydov splitting value for CH 2 rocking vibrations of pure crystalline n-paraffins C nH 2 n+2 ( n is the number of carbon atoms) and some isomorphically substituted binary mixtures of n-paraffins C 22H 46:C 24H 50. Temperature dependencies of Davydov splitting value have been shown to be characterized by the amount of irregularities (sharp decreasing), which corresponds to the phase transitions into the high-temperature (hexagonal) state for pure n-paraffins or different rotator crystalline states for the mixtures. Statistic and dynamic models have been proposed, which provides an adequate description of the observed effect. In the framework of these models, two different mechanisms are responsible for the temperature behavior of the vibrational mode splitting value. Besides the thermal expansion of crystals at heating, the quenching of vibrational excitons on the orientational defects of different nature takes place, accompanied with the breakage of the crystal lattice translational symmetry. The creation of such defects is resulted from the excitation of librational and rotational molecular degrees of freedom at the crystal polymorphic transitions into different rotary crystalline states. The manifestation of the resonance dynamical intermolecular interaction in the spectra of intramolecular vibrations in these crystals has been theoretically analyzed in terms of stochastic equations, taking into consideration the above mentioned phase transition. We have obtained the explicit expression for the theoretically predicted dependence of Davydov splitting value on temperature. The absorption bands, corresponding to Davydov splitting components, have been shown to approach rapidly each other at the transition to the high-temperature (hexagonal) phase. Computer simulation of such dependence has been performed for some aliphatic compounds. Good agreement between the experimental and computer simulation results has been obtained. The theoretical approach developed in the present paper for the resonance dynamical intermolecular interaction near such transitions from the three-dimensional to one-dimensional phase of crystalline n-paraffins has a general character and can be applied to the description of some specific features observed in the vibrational spectra of rotary crystals.

Colossal dielectric response in all-ceramic percolative composite 0.65Pb(Mg1/3Nb2/3)O3-0.35PbTiO3-Pb2Ru2O6.5

NASA Astrophysics Data System (ADS)

Bobnar, V.; Hrovat, M.; Holc, J.; Filipič, C.; Levstik, A.; Kosec, M.

2009-02-01

An exceptionally high dielectric constant was obtained by making use of the conductive percolative phenomenon in all-ceramic composite, comprising of Pb2Ru2O6.5 with high electrical conductivity denoted as the conductive phase and ferroelectric 0.65Pb(Mg1/3Nb2/3)O3-0.35PbTiO3 (PMN-PT) perovskite systems. Structural analysis revealed a uniform distribution of conductive ceramic grains within the PMN-PT matrix. Consequently, the dielectric response in the PMN-PT-Pb2Ru2O6.5 composite follows the predictions of the percolation theory. Thus, close to the percolation point exceptionally high values of the dielectric constant were obtained—values higher than 105 were detected at room temperature at 1 kHz. Fit of the data, obtained for samples of different compositions, revealed critical exponent and percolation point, which reasonably agree with the theoretically predicted values.

Density of photon states in dye-doped chiral nematic liquid crystal cells in the presence of losses and gain.

PubMed

Mavrogordatos, Th K; Morris, S M; Castles, F; Hands, P J W; Ford, A D; Coles, H J; Wilkinson, T D

2012-07-01

We calculate the density of photon states (DOS) of the normal modes in dye-doped chiral nematic liquid crystal (LC) cells in the presence of various loss mechanisms. Losses and gain are incorporated into the transmission characteristics through the introduction of a small imaginary part in the dielectric constant perpendicular and along the director, for which we assume no frequency dispersion. Theoretical results are presented on the DOS in the region of the photonic band gap for a range of values of the loss coefficient and different values of the optical anisotropy. The obtained values of the DOS at the photonic band gap edges predict a reversal of the dominant modes in the structure. Our results are found to be in good agreement with the experimentally obtained excitation thresholds in chiral nematic LC lasers. The behavior of the DOS is also discussed for amplifying LC cells providing additional insight to the lasing mechanism of these structures.

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 useful net alkalinity value can be derived from: 1) alkalinity and acidity values based on aqueous speciation, 2) measured alkalinity - computed acidity, or 3) taking the negative of the value obtained in a standard method “hot peroxide” acidity titration, provided that labs report negative values. We recommend the third approach; i.e., Net alkalinity = - Hot Acidity.

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.

PubMed

Klippenstein, Stephen J; Harding, Lawrence B; Ruscic, Branko

2017-09-07

The fidelity of combustion simulations is strongly dependent on the accuracy of the underlying thermochemical properties for the core combustion species that arise as intermediates and products in the chemical conversion of most fuels. High level theoretical evaluations are coupled with a wide-ranging implementation of the Active Thermochemical Tables (ATcT) approach to obtain well-validated high fidelity predictions for the 0 K heat of formation for a large set of core combustion species. In particular, high level ab initio electronic structure based predictions are obtained for a set of 348 C, N, O, and H containing species, which corresponds to essentially all core combustion species with 34 or fewer electrons. The theoretical analyses incorporate various high level corrections to base CCSD(T)/cc-pVnZ analyses (n = T or Q) using H 2 , CH 4 , H 2 O, and NH 3 as references. Corrections for the complete-basis-set limit, higher-order excitations, anharmonic zero-point energy, core-valence, relativistic, and diagonal Born-Oppenheimer effects are ordered in decreasing importance. Independent ATcT values are presented for a subset of 150 species. The accuracy of the theoretical predictions is explored through (i) examination of the magnitude of the various corrections, (ii) comparisons with other high level calculations, and (iii) through comparison with the ATcT values. The estimated 2σ uncertainties of the three methods devised here, ANL0, ANL0-F12, and ANL1, are in the range of ±1.0-1.5 kJ/mol for single-reference and moderately multireference species, for which the calculated higher order excitations are 5 kJ/mol or less. In addition to providing valuable references for combustion simulations, the subsequent inclusion of the current theoretical results into the ATcT thermochemical network is expected to significantly improve the thermochemical knowledge base for less-well studied species.

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

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

Klippenstein, Stephen J.; Harding, Lawrence B.; Ruscic, Branko

Here, the fidelity of combustion simulations is strongly dependent on the accuracy of the underlying thermochemical properties for the core combustion species that arise as intermediates and products in the chemical conversion of most fuels. High level theoretical evaluations are coupled with a wide-ranging implementation of the Active Thermochemical Tables (ATcT) approach to obtain well-validated high fidelity predictions for the 0 K heat of formation for a large set of core combustion species. In particular, high level ab initio electronic structure based predictions are obtained for a set of 348 C, N, O, and H containing species, which corresponds tomore » essentially all core combustion species with 34 or fewer electrons. The theoretical analyses incorporate various high level corrections to base CCSD(T)/cc-pVnZ analyses (n = T or Q) using H 2, CH 4, H 2O, and NH 3 as references. Corrections for the complete-basis-set limit, higher-order excitations, anharmonic zeropoint energy, core–valence, relativistic, and diagonal Born–Oppenheimer effects are ordered in decreasing importance. Independent ATcT values are presented for a subset of 150 species. The accuracy of the theoretical predictions is explored through (i) examination of the magnitude of the various corrections, (ii) comparisons with other high level calculations, and (iii) through comparison with the ATcT values. The estimated 2σ uncertainties of the three methods devised here, ANL0, ANL0-F12, and ANL1, are in the range of ±1.0–1.5 kJ/mol for single-reference and moderately multireference species, for which the calculated higher order excitations are 5 kJ/mol or less. In addition to providing valuable references for combustion simulations, the subsequent inclusion of the current theoretical results into the ATcT thermochemical network is expected to significantly improve the thermochemical knowledge base for less-well studied species.« less

Semi-analytical and Numerical Studies on the Flattened Brazilian Splitting Test Used for Measuring the Indirect Tensile Strength of Rocks

NASA Astrophysics Data System (ADS)

Huang, Y. G.; Wang, L. G.; Lu, Y. L.; Chen, J. R.; Zhang, J. H.

2015-09-01

Based on the two-dimensional elasticity theory, this study established a mechanical model under chordally opposing distributed compressive loads, in order to perfect the theoretical foundation of the flattened Brazilian splitting test used for measuring the indirect tensile strength of rocks. The stress superposition method was used to obtain the approximate analytic solutions of stress components inside the flattened Brazilian disk. These analytic solutions were then verified through a comparison with the numerical results of the finite element method (FEM). Based on the theoretical derivation, this research carried out a contrastive study on the effect of the flattened loading angles on the stress value and stress concentration degree inside the disk. The results showed that the stress concentration degree near the loading point and the ratio of compressive/tensile stress inside the disk dramatically decreased as the flattened loading angle increased, avoiding the crushing failure near-loading point of Brazilian disk specimens. However, only the tensile stress value and the tensile region were slightly reduced with the increase of the flattened loading angle. Furthermore, this study found that the optimal flattened loading angle was 20°-30°; flattened load angles that were too large or too small made it difficult to guarantee the central tensile splitting failure principle of the Brazilian splitting test. According to the Griffith strength failure criterion, the calculative formula of the indirect tensile strength of rocks was derived theoretically. This study obtained a theoretical indirect tensile strength that closely coincided with existing and experimental results. Finally, this paper simulated the fracture evolution process of rocks under different loading angles through the use of the finite element numerical software ANSYS. The modeling results showed that the Flattened Brazilian Splitting Test using the optimal loading angle could guarantee the tensile splitting failure initiated by a central crack.

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

DOE PAGES

Klippenstein, Stephen J.; Harding, Lawrence B.; Ruscic, Branko

2017-07-31

Here, the fidelity of combustion simulations is strongly dependent on the accuracy of the underlying thermochemical properties for the core combustion species that arise as intermediates and products in the chemical conversion of most fuels. High level theoretical evaluations are coupled with a wide-ranging implementation of the Active Thermochemical Tables (ATcT) approach to obtain well-validated high fidelity predictions for the 0 K heat of formation for a large set of core combustion species. In particular, high level ab initio electronic structure based predictions are obtained for a set of 348 C, N, O, and H containing species, which corresponds tomore » essentially all core combustion species with 34 or fewer electrons. The theoretical analyses incorporate various high level corrections to base CCSD(T)/cc-pVnZ analyses (n = T or Q) using H 2, CH 4, H 2O, and NH 3 as references. Corrections for the complete-basis-set limit, higher-order excitations, anharmonic zeropoint energy, core–valence, relativistic, and diagonal Born–Oppenheimer effects are ordered in decreasing importance. Independent ATcT values are presented for a subset of 150 species. The accuracy of the theoretical predictions is explored through (i) examination of the magnitude of the various corrections, (ii) comparisons with other high level calculations, and (iii) through comparison with the ATcT values. The estimated 2σ uncertainties of the three methods devised here, ANL0, ANL0-F12, and ANL1, are in the range of ±1.0–1.5 kJ/mol for single-reference and moderately multireference species, for which the calculated higher order excitations are 5 kJ/mol or less. In addition to providing valuable references for combustion simulations, the subsequent inclusion of the current theoretical results into the ATcT thermochemical network is expected to significantly improve the thermochemical knowledge base for less-well studied species.« less

Extensometric observation of Earth tides and local tectonic processes at the Vyhne station, Slovakia

NASA Astrophysics Data System (ADS)

Brimich, Ladislav; Bednárik, Martin; Bezák, Vladimír; Kohút, Igor; Bán, Dóra; Eper-Pápai, Ildikó; Mentes, Gyula

2016-06-01

The Vyhne Tidal Station of the Earth Science Institute of the Slovak Academy of Sciences is located in the former mining gallery of St. Anthony of Padua in the Vyhne valley, Štiavnické vrchy Mts., Central Slovakia. It is equipped with a 20.5 metre long quartz-tube extensometer measuring Earth's tides, and long-term tectonic deformations of the Earth's crust. Data between 2001 and 2015 with some diverse gaps were digitally collected, processed and analysed. The effects of the local conditions, such as structure of the observatory, cavity effect, topography and geological features of the surrounding rocks, were investigated in detail and these effects were taken into consideration during the interpretation of the results of the data analysis. Tidal analysis of the extensometric data between 2005 and 2015 revealed that the measured tidal amplitudes are close to the theoretical values. The tidal transfer of the observatory was also investigated by coherence analysis between the theoretical and the measured extensometric data. The coherence is better than 0.9 both in the diurnal and semidiurnal band. The effect of the free core nutation resonance was also investigated in the case of the K1 and P1 tidal components. Since the K1/O1 ratio was about the theoretical value 0.8, than the P1/O1 was between 1.0 and 1.15 instead of the theoretical value of 0.9. The rate of the long-term strain rate was also investigated and the obtained -0.05 μstr/y shows a good agreement with the strain rate inferred from GPS measurements in the Central European GPS Reference Network.

Multi-layered bird beaks: a finite-element approach towards the role of keratin in stress dissipation

PubMed Central

Soons, Joris; Herrel, Anthony; Genbrugge, Annelies; Adriaens, Dominique; Aerts, Peter; Dirckx, Joris

2012-01-01

Bird beaks are layered structures, which contain a bony core and an outer keratin layer. The elastic moduli of this bone and keratin were obtained in a previous study. However, the mechanical role and interaction of both materials in stress dissipation during seed crushing remain unknown. In this paper, a multi-layered finite-element (FE) model of the Java finch's upper beak (Padda oryzivora) is established. Validation measurements are conducted using in vivo bite forces and by comparing the displacements with those obtained by digital speckle pattern interferometry. Next, the Young modulus of bone and keratin in this FE model was optimized in order to obtain the smallest peak von Mises stress in the upper beak. To do so, we created a surrogate model, which also allows us to study the impact of changing material properties of both tissues on the peak stresses. The theoretically best values for both moduli in the Java finch are retrieved and correspond well with previous experimentally obtained values, suggesting that material properties are tuned to the mechanical demands imposed during seed crushing. PMID:22337628

Thermal-Diffusivity Measurements of Mexican Citrus Essential Oils Using Photoacoustic Methodology in the Transmission Configuration

NASA Astrophysics Data System (ADS)

Muñoz, G. A. López; González, R. F. López; López, J. A. Balderas; Martínez-Pérez, L.

2011-05-01

Photoacoustic methodology in the transmission configuration (PMTC) was used to study the thermophysical properties and their relation with the composition in Mexican citrus essential oils providing the viability of using photothermal techniques for quality control and for authentication of oils and their adulteration. Linear relations for the amplitude (on a semi-log scale) and phase, as functions of the sample's thickness, for the PMTC was obtained through a theoretical model fit to the experimental data for thermal-diffusivity measurements in Mexican orange, pink grapefruit, mandarin, lime type A, centrifuged essential oils, and Mexican distilled lime essential oil. Gas chromatography for distilled lime essential oil and centrifuged lime essential oil type A is reported to complement the study. Experimental results showed close thermal-diffusivity values between Mexican citrus essential oils obtained by centrifugation, but a significant difference of this physical property for distilled lime oil and the corresponding value obtained by centrifugation, which is due to their different chemical compositions involved with the extraction processes.

Large strain cruciform biaxial testing for FLC detection

NASA Astrophysics Data System (ADS)

Güler, Baran; Efe, Mert

2017-10-01

Selection of proper test method, specimen design and analysis method are key issues for studying formability of sheet metals and detection of their forming limit curves (FLC). Materials with complex microstructures may need an additional micro-mechanical investigation and accurate modelling. Cruciform biaxial test stands as an alternative to standard tests as it achieves frictionless, in-plane, multi-axial stress states with a single sample geometry. In this study, we introduce a small-scale (less than 10 cm) cruciform sample allowing micro-mechanical investigation at stress states ranging from plane strain to equibiaxial. With successful specimen design and surface finish, large forming limit strains are obtained at the test region of the sample. The large forming limit strains obtained by experiments are compared to the values obtained from Marciniak-Kuczynski (M-K) local necking model and Cockroft-Latham damage model. This comparison shows that the experimental limiting strains are beyond the theoretical values, approaching to the fracture strain of the two test materials: Al-6061-T6 aluminum alloy and DC-04 high formability steel.

Electronic properties of 3R-CuAlO2 under pressure: Three theoretical approaches

NASA Astrophysics Data System (ADS)

Christensen, N. E.; Svane, A.; Laskowski, R.; Palanivel, B.; Modak, P.; Chantis, A. N.; van Schilfgaarde, M.; Kotani, T.

2010-01-01

The pressure variation in the structural parameters, u and c/a , of the delafossite CuAlO2 is calculated within the local-density approximation (LDA). Further, the electronic structures as obtained by different approximations are compared: LDA, LDA+U , and a recently developed “quasiparticle self-consistent GW ” (QSGW) approximation. The structural parameters obtained by the LDA agree very well with experiments but, as expected, gaps in the formal band structure are underestimated as compared to optical experiments. The (in LDA too high lying) Cu3d states can be down shifted by LDA+U . The magnitude of the electric field gradient (EFG) as obtained within the LDA is far too small. It can be “fitted” to experiments in LDA+U but a simultaneous adjustment of the EFG and the gap cannot be obtained with a single U value. QSGW yields reasonable values for both quantities. LDA and QSGW yield significantly different values for some of the band-gap deformation potentials but calculations within both approximations predict that 3R-CuAlO2 remains an indirect-gap semiconductor at all pressures in its stability range 0-36 GPa, although the smallest direct gap has a negative pressure coefficient.

CLASSICAL AREAS OF PHENOMENOLOGY: Temporal behaviour of open-circuit photovoltaic solitons

NASA Astrophysics Data System (ADS)

Zhang, Mei-Zhi; Lu, Ke-Qing; Cheng, Guang-Hua; Li, Ke-Hao; Zhang, Yi-Qi; Zhang, Yu-Hong; Zhang, Yan-Peng

2009-07-01

Based on the time-dependent band-transport model in a photorefractive medium, dark open-circuit photovoltaic (PV) solitons are investigated both theoretically and experimentally. Compared with those of the time-independent models, our theoretical results revealed that quasi-steady-state and steady-state PV solitons can both be obtained. Our results also revealed that when r < 1 (r is the normalized intensity at infinity), the full width at half maximum (FWHM) of solitons decreases monotonically to a constant value; when r > 1, however, the FWHM of solitons first decreases to a minimum before it increases to a constant value. Moreover, the FWHM of steady solitons decreases with increasing intensity ratio for r < 1, and increases with increasing intensity ratio for r > 1. We further observed dark PV solitons in experiments, and recorded their evolution. These results indicated that steady solitons can be observed at low optical power, while quasi-steady-state solitons can only be generated at higher optical power. Good agreement is found between theory and experiment.

Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: electronic and vibrational properties.

PubMed

Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

2013-04-01

The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP). Copyright © 2013 Elsevier B.V. All rights reserved.

Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: Electronic and vibrational properties

NASA Astrophysics Data System (ADS)

Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

2013-04-01

The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP).

Strength analysis and lightweight research of a fertilizing and soil covering vehicle

NASA Astrophysics Data System (ADS)

Sun, Heng-Hui; Zhang, Zheng-Yong; Liu, Yang; Xu, Hai-Ming; Chen, En-Wei

2018-03-01

In this paper, parametric modeling is carried out for the frame part of a kind of fertilizing and soil covering vehicle to define boundary conditions such as load, constraint, etc. when the frame is under the working condition of normal full load. ANSYS software is used to produce finite element model of frame, and to analyze and solve the model, so as to obtain stress and stain variation diagram of each part of frame under working condition of normal full load. The calculation result shows that: the structure of frame is able to meet the strength requirement, and the maximum value of stress is located at joint between frame and external hinge, which should be appropriately improved in thickening way. According to the result of finite element, the scheme with size optimization is employed to design the frame in lightweight way. The research result of this paper provides the theoretical basis for the design of frame of fertilizing and soil covering vehicle, which has deep theoretical significance and application value.

Monte-Carlo Method Application for Precising Meteor Velocity from TV Observations

NASA Astrophysics Data System (ADS)

Kozak, P.

2014-12-01

Monte-Carlo method (method of statistical trials) as an application for meteor observations processing was developed in author's Ph.D. thesis in 2005 and first used in his works in 2008. The idea of using the method consists in that if we generate random values of input data - equatorial coordinates of the meteor head in a sequence of TV frames - in accordance with their statistical distributions we get a possibility to plot the probability density distributions for all its kinematical parameters, and to obtain their mean values and dispersions. At that the theoretical possibility appears to precise the most important parameter - geocentric velocity of a meteor - which has the highest influence onto precision of meteor heliocentric orbit elements calculation. In classical approach the velocity vector was calculated in two stages: first we calculate the vector direction as a vector multiplication of vectors of poles of meteor trajectory big circles, calculated from two observational points. Then we calculated the absolute value of velocity independently from each observational point selecting any of them from some reasons as a final parameter. In the given method we propose to obtain a statistical distribution of velocity absolute value as an intersection of two distributions corresponding to velocity values obtained from different points. We suppose that such an approach has to substantially increase the precision of meteor velocity calculation and remove any subjective inaccuracies.

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).

Determination of the complex refractive index and size distribution of atmospheric particulates from bistatic-monostatic lidar and solar radiometer measurements

NASA Technical Reports Server (NTRS)

Reagan, J. A.; Byrne, D. M.; Herman, B. M.; King, M. D.; Spinhirne, J. D.

1980-01-01

A method is presented for inferring both the size distribution and the complex refractive index of atmospheric particulates from combined bistatic-monostatic lidar and solar radiometer observations. The basic input measurements are spectral optical depths at several visible and near-infrared wavelengths as obtained with a solar radiometer and backscatter and angular scatter coefficients as obtained from a biostatic-monostatic lidar. The spectral optical depth measurements obtained from the radiometer are mathematically inverted to infer a columnar particulate size distribution. Advantage is taken of the fact that the shape of the size distribution obtained by inverting the particulate optical depth is relatively insensitive to the particle refractive index assumed in the inversion. Bistatic-monostatic angular scatter and backscatter lidar data are then processed to extract an optimum value for the particle refractive index subject to the constraint that the shape of the particulate size distribution be the same as that inferred from the solar radiometer data. Specifically, the scattering parameters obtained from the bistatic-monostatic lidar data are compared with corresponding theoretical computations made for various assumed refractive index values. That value which yields best agreement, in a weighted least squares sense, is selected as the optimal refractive index estimate. The results of this procedure applied to a set of simulated measurements as well as to measurements collected on two separate days are presented and discussed.

Diffraction phase microscopy imaging and multi-physics modeling of the nanoscale thermal expansion of a suspended resistor.

PubMed

Wang, Xiaozhen; Lu, Tianjian; Yu, Xin; Jin, Jian-Ming; Goddard, Lynford L

2017-07-04

We studied the nanoscale thermal expansion of a suspended resistor both theoretically and experimentally and obtained consistent results. In the theoretical analysis, we used a three-dimensional coupled electrical-thermal-mechanical simulation and obtained the temperature and displacement field of the suspended resistor under a direct current (DC) input voltage. In the experiment, we recorded a sequence of images of the axial thermal expansion of the central bridge region of the suspended resistor at a rate of 1.8 frames/s by using epi-illumination diffraction phase microscopy (epi-DPM). This method accurately measured nanometer level relative height changes of the resistor in a temporally and spatially resolved manner. Upon application of a 2 V step in voltage, the resistor exhibited a steady-state increase in resistance of 1.14 Ω and in relative height of 3.5 nm, which agreed reasonably well with the predicted values of 1.08 Ω and 4.4 nm, respectively.

Fine structure of α decay from the variational principle

NASA Astrophysics Data System (ADS)

Mirea, M.

2017-12-01

Starting from the variational principle, the time-dependent pairing equations are generalized by including the Landau-Zener effect and the Coriolis coupling. A system of microscopic equations of motion for configuration mixing is deduced, allowing the determination of quantities that have the same meaning as the preformation factors of the α particle. These equations are solved in order to reproduce the hindrance factors of the α decay of an odd-A mass nucleus. The α decay of 211Po is treated as a superasymmetric fission process, by following the rearrangement of the nuclear orbitals from the parent ground state up to the scission configuration. The probabilities of finding the excited states of the daughter at scission are obtained from the microscopic equations of motion. The intensities of the transitions to the excited states of the daughter were evaluated theoretically. The experimental data were compared with the theoretical findings. A very good agreement was obtained. A mean value of the tunneling velocity of about 2 ×104 fm/fs was extracted.

Alpha particle induced reactions on natCr up to 39 MeV: Experimental cross-sections, comparison with theoretical calculations and thick target yields for medically relevant 52gFe production

NASA Astrophysics Data System (ADS)

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

2015-08-01

Thin natCr targets were obtained by electroplating, using 23.75 μm Cu foils as backings. In five stacked foil irradiations, followed by high resolution gamma spectroscopy, the cross sections for production of 52gFe, 49,51cumCr, 52cum,54,56cumMn and 48cumV in Cr and 61Cu,68Ga in Cu were measured up to 39 MeV incident α-particle energy. Reduced uncertainty is obtained by simultaneous remeasurement of the natCu(α,x)67,66Ga monitor reactions over the whole energy range. Comparisons with the scarce literature values and results from the TENDL-2013 on-line library, based on the theoretical code family TALYS-1.6, were made. A discussion of the production routes for 52gFe with achievable yields and contamination rates was made.

A novel series of thiosemicarbazone drugs: From synthesis to structure

NASA Astrophysics Data System (ADS)

Ebrahimi, Hossein Pasha; Hadi, Jabbar S.; Alsalim, Tahseen A.; Ghali, Thaer S.; Bolandnazar, Zeinab

2015-02-01

A new series of thiosemicarbazones (TSCs) and their 1,3,4-thiadiazolines (TDZs) containing acetamide group have been synthesized from thiosemicarbazide compounds by the reaction of TSCs with cyclic ketones as well as aromatic aldehydes. The structures of newly synthesized 1,3,4-thiadiazole derivatives obtained by heterocyclization of the TSCs with acetic anhydride were experimentally characterized by spectral methods using IR, 1H NMR, 13C NMR and mass spectroscopic methods. Furthermore, the structural, thermodynamic, and electronic properties of the studied compounds were also studied theoretically by performing Density Functional Theory (DFT) to access reliable results to the experimental values. The molecular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and Mulliken atomic charges of the studied compounds have been calculated at the B3LYP method and standard 6-31+G(d,p) basis set starting from optimized geometry. The theoretical 13C chemical shift results were also calculated using the gauge independent atomic orbital (GIAO) approach and their respective linear correlations were obtained.

Quantitative measurement of carbon isotopic composition in CO2 gas reservoir by Micro-Laser Raman spectroscopy

NASA Astrophysics Data System (ADS)

Li, Jiajia; Li, Rongxi; Zhao, Bangsheng; Guo, Hui; Zhang, Shuan; Cheng, Jinghua; Wu, Xiaoli

2018-04-01

The use of Micro-Laser Raman spectroscopy technology for quantitatively determining gas carbon isotope composition is presented. In this study, 12CO2 and 13CO2 were mixed with N2 at various molar fraction ratios to obtain Raman quantification factors (F12CO2 and F13CO2), which provide a theoretical basis for calculating the δ13C value. And the corresponding values were 0.523 (0 < C12CO2/CN2 < 2) and 1.11998 (0 < C13CO2/CN2 < 1.5) respectively. It has shown that the representative Raman peak area can be used for the determination of δ13C values within the relative errors range of 0.076% to 1.154% in 13CO2/12CO2 binary mixtures when F12CO2/F13CO2 is 0.466972625. In addition, measurement of δ13C values by Micro-Laser Raman analysis were carried out on natural CO2 gas from Shengli Oil-field at room temperature under different pressures. The δ13C values obtained by Micro-Laser Raman spectroscopy technology and Isotope Ratio Mass Spectrometry (IRMS) technology are in good agreement with each other, and the relative errors range of δ13C values is 1.232%-6.964%. This research provides a fundamental analysis tool for determining gas carbon isotope composition (δ13C values) quantitatively by using Micro-Laser Raman spectroscopy. Experiment of results demonstrates that this method has the potential for obtaining δ13C values in natural CO2 gas reservoirs.

13C and (15)N chemical shift tensors in adenosine, guanosine dihydrate, 2'-deoxythymidine, and cytidine.

PubMed

Stueber, Dirk; Grant, David M

2002-09-04

The (13)C and (15)N chemical shift tensor principal values for adenosine, guanosine dihydrate, 2'-deoxythymidine, and cytidine are measured on natural abundance samples. Additionally, the (13)C and (15)N chemical shielding tensor principal values in these four nucleosides are calculated utilizing various theoretical approaches. Embedded ion method (EIM) calculations improve significantly the precision with which the experimental principal values are reproduced over calculations on the corresponding isolated molecules with proton-optimized geometries. The (13)C and (15)N chemical shift tensor orientations are reliably assigned in the molecular frames of the nucleosides based upon chemical shielding tensor calculations employing the EIM. The differences between principal values obtained in EIM calculations and in calculations on isolated molecules with proton positions optimized inside a point charge array are used to estimate the contributions to chemical shielding arising from intermolecular interactions. Moreover, the (13)C and (15)N chemical shift tensor orientations and principal values correlate with the molecular structure and the crystallographic environment for the nucleosides and agree with data obtained previously for related compounds. The effects of variations in certain EIM parameters on the accuracy of the shielding tensor calculations are investigated.

The short time Fourier transform and local signals

NASA Astrophysics Data System (ADS)

Okumura, Shuhei

In this thesis, I examine the theoretical properties of the short time discrete Fourier transform (STFT). The STFT is obtained by applying the Fourier transform by a fixed-sized, moving window to input series. We move the window by one time point at a time, so we have overlapping windows. I present several theoretical properties of the STFT, applied to various types of complex-valued, univariate time series inputs, and their outputs in closed forms. In particular, just like the discrete Fourier transform, the STFT's modulus time series takes large positive values when the input is a periodic signal. One main point is that a white noise time series input results in the STFT output being a complex-valued stationary time series and we can derive the time and time-frequency dependency structure such as the cross-covariance functions. Our primary focus is the detection of local periodic signals. I present a method to detect local signals by computing the probability that the squared modulus STFT time series has consecutive large values exceeding some threshold after one exceeding observation following one observation less than the threshold. We discuss a method to reduce the computation of such probabilities by the Box-Cox transformation and the delta method, and show that it works well in comparison to the Monte Carlo simulation method.

Ionic conduction and self-diffusion near infinitesimal concentration in lithium salt-organic solvent electrolytes

NASA Astrophysics Data System (ADS)

Aihara, Yuichi; Sugimoto, Kyoko; Price, William S.; Hayamizu, Kikuko

2000-08-01

The Debye-Hückel-Onsager and Nernst-Einstein equations, which are based on two different conceptual approaches, constitute the most widely used equations for relating ionic conduction to ionic mobility. However, both of these classical (simple) equations are predictive of ionic conductivity only at very low salt concentrations. In the present work the ionic conductivity of four organic solvent-lithium salt-based electrolytes were measured. These experimental conductivity values were then contrasted with theoretical values calculated using the translational diffusion (also known as self-diffusion or intradiffusion) coefficients of all of the species present obtained using pulsed-gradient spin-echo (1H, 19F and 7Li) nuclear magnetic resonance self-diffusion measurements. The experimental results verified the applicability of both theoretical approaches at very low salt concentrations for these particular systems as well as helping to clarify the reasons for the divergence between theory and experiment. In particular, it was found that the correspondence between the Debye-Hückel-Onsager equation and experimental values could be improved by using the measured solvent self-diffusion values to correct for salt-induced changes in the solution viscosity. The concentration dependence of the self-diffusion coefficients is discussed in terms of the Jones-Dole equation.

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.

Origin of Lβ20 satellite in higher Z elements

NASA Astrophysics Data System (ADS)

Trivedi, Rajeev K.; Kendurkar, Renuka; Shrivastava, B. D.

2017-05-01

One of the satellite lines accompanied with the intense diagram line Lβ2 (L3-N5) on the higher energy side, is the satellite β20 in the elements from 71Lu to 84Po, 88Ra, 90Th and 92U. Shahlot and Soni have theoretically investigated this satellite and have found all the possible transitions using jj coupling scheme using Hartree-Fock-Slater formulae. A perusal of their results shows that in some cases the agreement between theoretical and experimental values is not so good. Hence, in the present investigation we have tried alternative calculations by using the tables of Parente et al. While these calculations are relativistic ab initio calculations, those of Shahlot and Soni are non-relativistic semi-empirical calculations. Considering the same grouping of transition schemes as assigned by Shahlot and Soni, calculations have been done by us using the tables of Parente et al, which gives the values of transition energies only for the 11 elements. The transition energies for intermediate elements have been calculated by us by linear interpolation method. Our calculations show better agreement with the experimental values than that obtained from the values of Shahlot and Soni. However, in some cases, our calculations also do not yield good results and this has been discussed.

The value of body weight measurement to assess dehydration in children.

PubMed

Pruvost, Isabelle; Dubos, François; Chazard, Emmanuel; Hue, Valérie; Duhamel, Alain; Martinot, Alain

2013-01-01

Dehydration secondary to gastroenteritis is one of the most common reasons for office visits and hospital admissions. The indicator most commonly used to estimate dehydration status is acute weight loss. Post-illness weight gain is considered as the gold-standard to determine the true level of dehydration and is widely used to estimate weight loss in research. To determine the value of post-illness weight gain as a gold standard for acute dehydration, we conducted a prospective cohort study in which 293 children, aged 1 month to 2 years, with acute diarrhea were followed for 7 days during a 3-year period. The main outcome measures were an accurate pre-illness weight (if available within 8 days before the diarrhea), post-illness weight, and theoretical weight (predicted from the child's individual growth chart). Post-illness weight was measured for 231 (79%) and both theoretical and post-illness weights were obtained for 111 (39%). Only 62 (21%) had an accurate pre-illness weight. The correlation between post-illness and theoretical weight was excellent (0.978), but bootstrapped linear regression analysis showed that post-illness weight underestimated theoretical weight by 0.48 kg (95% CI: 0.06-0.79, p<0.02). The mean difference in the fluid deficit calculated was 4.0% of body weight (95% CI: 3.2-4.7, p<0.0001). Theoretical weight overestimated accurate pre-illness weight by 0.21 kg (95% CI: 0.08-0.34, p = 0.002). Post-illness weight underestimated pre-illness weight by 0.19 kg (95% CI: 0.03-0.36, p = 0.02). The prevalence of 5% dehydration according to post-illness weight (21%) was significantly lower than the prevalence estimated by either theoretical weight (60%) or clinical assessment (66%, p<0.0001).These data suggest that post-illness weight is of little value as a gold standard to determine the true level of dehydration. The performance of dehydration signs or scales determined by using post-illness weight as a gold standard has to be reconsidered.

The Value of Body Weight Measurement to Assess Dehydration in Children

PubMed Central

Pruvost, Isabelle; Dubos, François; Chazard, Emmanuel; Hue, Valérie; Duhamel, Alain; Martinot, Alain

2013-01-01

Dehydration secondary to gastroenteritis is one of the most common reasons for office visits and hospital admissions. The indicator most commonly used to estimate dehydration status is acute weight loss. Post-illness weight gain is considered as the gold-standard to determine the true level of dehydration and is widely used to estimate weight loss in research. To determine the value of post-illness weight gain as a gold standard for acute dehydration, we conducted a prospective cohort study in which 293 children, aged 1 month to 2 years, with acute diarrhea were followed for 7 days during a 3-year period. The main outcome measures were an accurate pre-illness weight (if available within 8 days before the diarrhea), post-illness weight, and theoretical weight (predicted from the child’s individual growth chart). Post-illness weight was measured for 231 (79%) and both theoretical and post-illness weights were obtained for 111 (39%). Only 62 (21%) had an accurate pre-illness weight. The correlation between post-illness and theoretical weight was excellent (0.978), but bootstrapped linear regression analysis showed that post-illness weight underestimated theoretical weight by 0.48 kg (95% CI: 0.06–0.79, p<0.02). The mean difference in the fluid deficit calculated was 4.0% of body weight (95% CI: 3.2–4.7, p<0.0001). Theoretical weight overestimated accurate pre-illness weight by 0.21 kg (95% CI: 0.08–0.34, p = 0.002). Post-illness weight underestimated pre-illness weight by 0.19 kg (95% CI: 0.03–0.36, p = 0.02). The prevalence of 5% dehydration according to post-illness weight (21%) was significantly lower than the prevalence estimated by either theoretical weight (60%) or clinical assessment (66%, p<0.0001).These data suggest that post-illness weight is of little value as a gold standard to determine the true level of dehydration. The performance of dehydration signs or scales determined by using post-illness weight as a gold standard has to be reconsidered. PMID:23383058

Determination of the fundamental properties of an M31 globular cluster from main-sequence photometry

NASA Astrophysics Data System (ADS)

Ma, Jun

2013-02-01

We determined the age of the M31 globular cluster B379 using isochrones of the Padova stellar evolutionary models. At the same time, the cluster's metal abundance, its distance modulus, and reddening value were also obtained. The results obtained in this paper are consistent with previous determinations, including the age. Brown et al. constrained the age of B379 by comparing its color-magnitude diagram with isochrones of the 2006 VandenBerg models. Therefore, this paper confirms the consistency of the age scale of B379 between the Padova isochrones and the 2006 VandenBerg isochrones. The results of B379 obtained in this paper are: metallicity [M/H] = log(Z/Z⊙) = -0.325 dex, age τ = 11.0 +/- 1.5 Gyr, reddening E(B - V) = 0.08 mag, and distance modulus (m - M)0 = 24.44 +/- 0.10 mag. Using the metallicity, the reddening value and the distance modulus obtained in this paper, we constrained the age of B379 by comparing its multicolor photometry with theoretical stellar population synthesis models. The age of B379 obtained is 10.6-0.76 +0.92 Gyr, which is in very good agreement with the determination from main-sequence photometry.

[Forensic medical aspects of bone tissue injuries and pathology].

PubMed

Nagornov, M N; Osipenkova-Vichtomova, T K

2012-01-01

This paper reports the results of a number of investigations into forensic medical aspects of bone tissue injuries and pathology that may be of value, both theoretical and practical, for the further studies in this field. The data obtained shed light on the influence of bone porosity on the mechanism of fractures and processes of reparation in the bone tissue. Moreover, they can be used for the purpose of forensic medical expertise.

Simple theoretical determination of the thickness of an alkali monolayer adsorbed on a jellium surface

NASA Astrophysics Data System (ADS)

Wojciechowski, K. F.; Rogowska, J. M.; Bogdanów, H.

1991-05-01

The thickness of a jellium slab representing an alkali monolayer on a jellium surface has been calculated, using parametrized trial functions for the electron density profile at the surface fulfilling the Budd-Vannimenus theorem and the charge neutrality condition. Reasonable values of the thicknesses of potassium, sodium, rubidium and caesium monolayers are obtained, which, contrary to earlier assumptions, depend on the bulk electron density of the substrate.

Adaptive Control Techniques for Large Space Structures

DTIC Science & Technology

1987-12-23

articles : 41Y’ 4 C - . L) , /V., .**~ V .- ~ ~ __5 -. . ,- . /- . # \\J . . _ I- / ’ ~ - L r,:0- ,*~ ~ . 20 OISTRIBUTION/AVAILABILITY OF AUSTt CT 21...up by the strong theoretical foundations in Ljung(1987) and in Anderson et al.(1986), that results can be obtained which will be of scientific value...has, of course, a long his- tory, and we will not attempt to document that here. There are many excellent survey articles and textbooks that can be

Stochastic-analytic approach to the calculation of multiply scattered lidar returns

NASA Astrophysics Data System (ADS)

Gillespie, D. T.

1985-08-01

The problem of calculating the nth-order backscattered power of a laser firing short pulses at time zero into an homogeneous cloud with specified scattering and absorption parameters, is discussed. In the problem, backscattered power is measured at any time less than zero by a small receiver colocated with the laser and fitted with a forward looking conical baffle. Theoretical calculations are made on the premise that the laser pulse is composed of propagating photons which are scattered and absorbed by the cloud particles in a probabilistic manner. The effect of polarization was not taken into account in the calculations. An exact formula is derived for backscattered power, based on direct physical arguments together with a rigorous analysis of random variables. It is shown that, for values of n less than or equal to 2, the obtained formula is a well-behaved (3n-4) dimensionless integral. The computational feasibility of the integral formula is demonstrated for a model cloud of isotropically scattering particles. An analytical formula is obtained for a value of n = 2, and a Monte Carlo program was used to obtain numerical results for values of n = 3, . . ., 6.

Determination of estrogenic potential in waste water without sample extraction.

PubMed

Avberšek, Miha; Žegura, Bojana; Filipič, Metka; Uranjek-Ževart, Nataša; Heath, Ester

2013-09-15

This study describes the modification of the ER-Calux assay for testing water samples without sample extraction (NE-(ER-Calux) assay). The results are compared to those obtained with ER-Calux assay and a theoretical estrogenic potential obtained by GC-MSD. For spiked tap and waste water samples there was no statistical difference between estrogenic potentials obtained by the three methods. Application of NE-(ER-Calux) to "real" influent and effluents from municipal waste water treatment plants and receiving surface waters found that the NE-(ER-Calux) assay gave higher values compared to ER-Calux assay and GC-MSD. This is explained by the presence of water soluble endocrine agonists that are usually removed during extraction. Intraday dynamics of the estrogenic potential of a WWTP influent and effluent revealed an increase in the estrogenic potential of the influent from 12.9 ng(EEQ)/L in the morning to a peak value of 40.0 ng(EEQ)/L in the afternoon. The estrogenic potential of the effluent was

New determination of the fine structure constant and test of the quantum electrodynamics.

PubMed

Bouchendira, Rym; Cladé, Pierre; Guellati-Khélifa, Saïda; Nez, François; Biraben, François

2011-02-25

We report a new measurement of the ratio h/m(Rb) between the Planck constant and the mass of (87)Rb atom. A new value of the fine structure constant is deduced, α(-1)=137.035999037(91) with a relative uncertainty of 6.6×10(-10). Using this determination, we obtain a theoretical value of the electron anomaly a(e)=0.00115965218113(84), which is in agreement with the experimental measurement of Gabrielse [a(e)=0.00115965218073(28)]. The comparison of these values provides the most stringent test of the QED. Moreover, the precision is large enough to verify for the first time the muonic and hadronic contributions to this anomaly. © 2011 American Physical Society

Investigation of giant magnetoconductance in organic devices based on hopping mechanism

NASA Astrophysics Data System (ADS)

Yang, F. J.; Qin, W.; Xie, S. J.

2014-04-01

We suggest a spin-dependent hopping mechanism which includes the effect of the external magnetic field as well as hyperfine interaction (HFI) to explain the observed giant magnetoconductance (MC) in non-magnetic organic devices. Based on the extended Marcus theory, we calculate the MC by using the master equation. It is found that a MC value as large as 91% is obtained under a low driving voltage. For suitable parameters, the theoretical results are in good agreement with the experimental data. Influences of the carrier density, HFI, and the carrier localization on the MC value are investigated. Especially, it is found that a low-dimensional structure of the organic materials is favorable to get a large MC value.

Investigation of giant magnetoconductance in organic devices based on hopping mechanism

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

Yang, F. J.; Qin, W.; Xie, S. J., E-mail: xsj@sdu.edu.cn

2014-04-14

We suggest a spin-dependent hopping mechanism which includes the effect of the external magnetic field as well as hyperfine interaction (HFI) to explain the observed giant magnetoconductance (MC) in non-magnetic organic devices. Based on the extended Marcus theory, we calculate the MC by using the master equation. It is found that a MC value as large as 91% is obtained under a low driving voltage. For suitable parameters, the theoretical results are in good agreement with the experimental data. Influences of the carrier density, HFI, and the carrier localization on the MC value are investigated. Especially, it is found thatmore » a low-dimensional structure of the organic materials is favorable to get a large MC value.« less

Average M shell fluorescence yields for elements with 70≤Z≤92

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

Kahoul, A., E-mail: ka-abdelhalim@yahoo.fr; LPMRN laboratory, Department of Materials Science, Faculty of Sciences and Technology, Mohamed El Bachir El Ibrahimi University, Bordj-Bou-Arreridj 34030; Deghfel, B.

2015-03-30

The theoretical, experimental and analytical methods for the calculation of average M-shell fluorescence yield (ω{sup ¯}{sub M}) of different elements are very important because of the large number of their applications in various areas of physical chemistry and medical research. In this paper, the bulk of the average M-shell fluorescence yield measurements reported in the literature, covering the period 1955 to 2005 are interpolated by using an analytical function to deduce the empirical average M-shell fluorescence yield in the atomic range of 70≤Z≤92. The results were compared with the theoretical and fitted values reported by other authors. Reasonable agreement wasmore » typically obtained between our result and other works.« less

Fragmentation dynamics of ionized neon trimer inside helium nanodroplets: a theoretical study.

PubMed

Bonhommeau, David; Viel, Alexandra; Halberstadt, Nadine

2004-06-22

We report a theoretical study of the fragmentation dynamics of Ne(3) (+) inside helium nanodroplets, following vertical ionization of the neutral neon trimer. The motion of the neon atoms is treated classically, while transitions between the electronic states of the ionic cluster are treated quantum mechanically. A diatomics-in-molecules description of the potential energy surfaces is used, in a minimal basis set consisting of three effective p orbitals on each neon atom for the missing electron. The helium environment is modeled by a friction force acting on the neon atoms when their speed exceeds the Landau velocity. A reasonable range of values for the corresponding friction coefficient is obtained by comparison with existing experimental measurements. (c) 2004 American Institute of Physics.

Generalized Mulliken-Hush analysis of electronic coupling interactions in compressed pi-stacked porphyrin-bridge-quinone systems.

PubMed

Zheng, Jieru; Kang, Youn K; Therien, Michael J; Beratan, David N

2005-08-17

Donor-acceptor interactions were investigated in a series of unusually rigid, cofacially compressed pi-stacked porphyrin-bridge-quinone systems. The two-state generalized Mulliken-Hush (GMH) approach was used to compute the coupling matrix elements. The theoretical coupling values evaluated with the GMH method were obtained from configuration interaction calculations using the INDO/S method. The results of this analysis are consistent with the comparatively soft distance dependences observed for both the charge separation and charge recombination reactions. Theoretical studies of model structures indicate that the phenyl units dominate the mediation of the donor-acceptor coupling and that the relatively weak exponential decay of rate with distance arises from the compression of this pi-electron stack.

Data characterizing tensile behavior of cenosphere/HDPE syntactic foam.

PubMed

Kumar, B R Bharath; Doddamani, Mrityunjay; Zeltmann, Steven E; Gupta, Nikhil; Ramakrishna, Seeram

2016-03-01

The data set presented is related to the tensile behavior of cenosphere reinforced high density polyethylene syntactic foam composites "Processing of cenosphere/HDPE syntactic foams using an industrial scale polymer injection molding machine" (Bharath et al., 2016) [1]. The focus of the work is on determining the feasibility of using an industrial scale polymer injection molding (PIM) machine for fabricating syntactic foams. The fabricated syntactic foams are investigated for microstructure and tensile properties. The data presented in this article is related to optimization of the PIM process for syntactic foam manufacture, equations and procedures to develop theoretical estimates for properties of cenospheres, and microstructure of syntactic foams before and after failure. Included dataset contains values obtained from the theoretical model.

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.

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.

Data characterizing tensile behavior of cenosphere/HDPE syntactic foam

PubMed Central

Kumar, B.R. Bharath; Doddamani, Mrityunjay; Zeltmann, Steven E.; Gupta, Nikhil; Ramakrishna, Seeram

2016-01-01

The data set presented is related to the tensile behavior of cenosphere reinforced high density polyethylene syntactic foam composites “Processing of cenosphere/HDPE syntactic foams using an industrial scale polymer injection molding machine” (Bharath et al., 2016) [1]. The focus of the work is on determining the feasibility of using an industrial scale polymer injection molding (PIM) machine for fabricating syntactic foams. The fabricated syntactic foams are investigated for microstructure and tensile properties. The data presented in this article is related to optimization of the PIM process for syntactic foam manufacture, equations and procedures to develop theoretical estimates for properties of cenospheres, and microstructure of syntactic foams before and after failure. Included dataset contains values obtained from the theoretical model. PMID:26937472

Development of a measurement technique for qualitative analysis of MOS transistors using Kuhn's method for MOS varactors

NASA Astrophysics Data System (ADS)

Krautschneider, W.

The semiconductor junction region up to the oxidized surface layer is studied. The object of study is a MOS capacitor, but it is shown that the obtained values of the surface characteristics apply to more complicated MOS transistors. The metal oxide-silicon system is discussed in terms of an ideal varactor, the actual MOS structure, and the MOS system with p-n junction. The determination of the phase interface state density in MOS varactors and MOS transistors is addressed, as the quasistatic C(V) experiment of Kuhn (1970) is theoretically and experimentally extended from MOS varactors to MOS transistors. The surface recombination speed is treated, and the experimental results are compared with theoretical predictions.

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.

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.

Supersonic flow gradients at an overexpanded nozzle lip

NASA Astrophysics Data System (ADS)

Silnikov, M. V.; Chernyshov, M. V.

2018-07-01

The flowfield of a planar, overexpanded jet flow and an axisymmetric one are analyzed theoretically for a wide range of governing flow parameters (such as the nozzle divergence angle, the initial flow Mach number, the jet expansion ratio, and the ratio of specific heats). Significant differences are discovered between these parameters of the incident shock and the downstream flow for a planar jet and for an axisymmetric overexpanded jet flow. Incident shock curvature, shock strength variation, the geometrical curvature of the jet boundary, gradients of total and static pressure and Mach number, and flow vorticity parameters in post-shock flow are studied theoretically for non-separated nozzle flows. Flow parameters indicating zero and extrema values of these gradients are reported. Some theoretical results (such as concavities of incident shock and jet boundary, local decreases in the incident shock strength, increases and decreases in the static pressure, and the Mach number downstream of the incident shock) seem rather specific and non-evident at first sight. The theoretical results, achieved while using an inviscid flow model, are compared and confirmed with experimental data obtained by other authors.

Study of dual radio frequency capacitively coupled plasma: an analytical treatment matched to an experiment

NASA Astrophysics Data System (ADS)

Saikia, P.; Bhuyan, H.; Escalona, M.; Favre, M.; Wyndham, E.; Maze, J.; Schulze, J.

2018-01-01

The behavior of a dual frequency capacitively coupled plasma (2f CCP) driven by 2.26 and 13.56 MHz radio frequency (rf) source is investigated using an approach that integrates a theoretical model and experimental data. The basis of the theoretical analysis is a time dependent dual frequency analytical sheath model that casts the relation between the instantaneous sheath potential and plasma parameters. The parameters used in the model are obtained by operating the 2f CCP experiment (2.26 MHz + 13.56 MHz) in argon at a working pressure of 50 mTorr. Experimentally measured plasma parameters such as the electron density, electron temperature, as well as the rf current density ratios are the inputs of the theoretical model. Subsequently, a convenient analytical solution for the output sheath potential and sheath thickness was derived. A comparison of the present numerical results is done with the results obtained in another 2f CCP experiment conducted by Semmler et al (2007 Plasma Sources Sci. Technol. 16 839). A good quantitative correspondence is obtained. The numerical solution shows the variation of sheath potential with the low and high frequency (HF) rf powers. In the low pressure plasma, the sheath potential is a qualitative measure of DC self-bias which in turn determines the ion energy. Thus, using this analytical model, the measured values of the DC self-bias as a function of low and HF rf powers are explained in detail.

Production of bioethanol from wheat straw: An overview on pretreatment, hydrolysis and fermentation.

PubMed

Talebnia, Farid; Karakashev, Dimitar; Angelidaki, Irini

2010-07-01

Wheat straw is an abundant agricultural residue with low commercial value. An attractive alternative is utilization of wheat straw for bioethanol production. However, production costs based on the current technology are still too high, preventing commercialization of the process. In recent years, progress has been made in developing more effective pretreatment and hydrolysis processes leading to higher yield of sugars. The focus of this paper is to review the most recent advances in pretreatment, hydrolysis and fermentation of wheat straw. Based on the type of pretreatment method applied, a sugar yield of 74-99.6% of maximum theoretical was achieved after enzymatic hydrolysis of wheat straw. Various bacteria, yeasts and fungi have been investigated with the ethanol yield ranging from 65% to 99% of theoretical value. So far, the best results with respect to ethanol yield, final ethanol concentration and productivity were obtained with the native non-adapted Saccharomyses cerevisiae. Some recombinant bacteria and yeasts have shown promising results and are being considered for commercial scale-up. Wheat straw biorefinery could be the near-term solution for clean, efficient and economically-feasible production of bioethanol as well as high value-added products. Copyright 2009 Elsevier Ltd. All rights reserved.

Standard deviation index for stimulated Brillouin scattering suppression with different homogeneities.

PubMed

Ran, Yang; Su, Rongtao; Ma, Pengfei; Wang, Xiaolin; Zhou, Pu; Si, Lei

2016-05-10

We present a new quantitative index of standard deviation to measure the homogeneity of spectral lines in a fiber amplifier system so as to find the relation between the stimulated Brillouin scattering (SBS) threshold and the homogeneity of the corresponding spectral lines. A theoretical model is built and a simulation framework has been established to estimate the SBS threshold when input spectra with different homogeneities are set. In our experiment, by setting the phase modulation voltage to a constant value and the modulation frequency to different values, spectral lines with different homogeneities can be obtained. The experimental results show that the SBS threshold increases negatively with the standard deviation of the modulated spectrum, which is in good agreement with the theoretical results. When the phase modulation voltage is confined to 10 V and the modulation frequency is set to 80 MHz, the standard deviation of the modulated spectrum equals 0.0051, which is the lowest value in our experiment. Thus, at this time, the highest SBS threshold has been achieved. This standard deviation can be a good quantitative index in evaluating the power scaling potential in a fiber amplifier system, which is also a design guideline in suppressing the SBS to a better degree.

Theoretical study of thorium monoxide for the electron electric dipole moment search: electronic properties of H(3)Δ(1) in ThO.

PubMed

Skripnikov, L V; Titov, A V

2015-01-14

Recently, improved limits on the electron electric dipole moment, and dimensionless constant, kT,P, characterizing the strength of the T,P-odd pseudoscalar-scalar electron-nucleus neutral current interaction in the H(3)Δ1 state of ThO molecule were obtained by the ACME collaboration [J. Baron et al., Science 343, 269 (2014)]. The interpretation of the experiment in terms of these fundamental quantities is based on the results of theoretical study of appropriate ThO characteristics, the effective electric field acting on electron, Eeff, and a parameter of the T,P-odd pseudoscalar-scalar interaction, WT,P, given in Skripnikov et al. [J. Chem. Phys. 139, 221103 (2013)] by St. Petersburg group. To reduce the uncertainties of the given limits, we report improved calculations of the molecular state-specific quantities Eeff, 81.5 GV/cm, and WT,P, 112 kHz, with the uncertainty within 7% of the magnitudes. Thus, the values recommended to use for the upper limits of the quantities are 75.8 GV/cm and 104 kHz, correspondingly. The hyperfine structure constant, molecule-frame dipole moment of the H(3)Δ1 state, and the H(3)Δ1 → X(1)Σ(+) transition energy which, in general, can serve as a measure of reliability of the obtained Eeff and WT,P values are also calculated. In addition, we report the first calculation of g-factor for the H(3)Δ1 state of ThO. The results are compared to the earlier experimental and theoretical studies, and a detailed analysis of uncertainties of the calculations is given.

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.

Projection-operator calculations of the lowest e(-)-He resonance

NASA Technical Reports Server (NTRS)

Berk, A.; Bhatia, A. K.; Junker, B. R.; Temkin, A.

1986-01-01

The 1s (2s)2:2S Schulz resonance of He(-) is investigated theoretically, applying the full projection-operator formalism developed by Temkin and Bhatia (1985) in a Rayleigh-Ritz variational calculation. The technique is described in detail, and results for five different approximations of the He target state are presented in a table. Good convergence is obtained, but it is found that even the best calculated value of the resonance is about 130 meV higher than the experimentally measured value of 19.367 + or - 0.007 eV (Brunt et al., 1977), a discrepancy attributed to the contribution of the shift in the Feshbach formalism.

Numerical experience with a class of algorithms for nonlinear optimization using inexact function and gradient information

NASA Technical Reports Server (NTRS)

Carter, Richard G.

1989-01-01

For optimization problems associated with engineering design, parameter estimation, image reconstruction, and other optimization/simulation applications, low accuracy function and gradient values are frequently much less expensive to obtain than high accuracy values. Here, researchers investigate the computational performance of trust region methods for nonlinear optimization when high accuracy evaluations are unavailable or prohibitively expensive, and confirm earlier theoretical predictions when the algorithm is convergent even with relative gradient errors of 0.5 or more. The proper choice of the amount of accuracy to use in function and gradient evaluations can result in orders-of-magnitude savings in computational cost.

Quantitative three-dimensional low-speed wake surveys

NASA Technical Reports Server (NTRS)

Brune, G. W.

1992-01-01

Theoretical and practical aspects of conducting three-dimensional wake measurements in large wind tunnels are reviewed with emphasis on applications in low-speed aerodynamics. Such quantitative wake surveys furnish separate values for the components of drag, such as profile drag and induced drag, but also measure lift without the use of a balance. In addition to global data, details of the wake flowfield as well as spanwise distributions of lift and drag are obtained. The paper demonstrates the value of this measurement technique using data from wake measurements conducted by Boeing on a variety of low-speed configurations including the complex high-lift system of a transport aircraft.

N-(4-Nitrobenzoyl)-N'-(1,5-dimethyl-3-oxo-2-phenyl-1H-3(2H)-pyrazolyl)-thiourea hydrate: Synthesis, spectroscopic characterization, X-ray structure and DFT studies

NASA Astrophysics Data System (ADS)

Arslan, N. Burcu; Kazak, Canan; Aydın, Fatma

2012-04-01

The title molecule (C19H17N5O4S·H2O) was synthesized and characterized by IR-NMR spectroscopy, MS and single-crystal X-ray diffraction. The molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method with 6-31G(d) basis set, and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies and 1H and 13C NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, the molecular energy profile of the title compound was obtained with respect to the selected torsion angle, which was varied from -180° to +180° in steps of 10°. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and thermodynamic properties of the compound were investigated by theoretical calculations.

An angle-by-angle approach to predicting broadband high-frequency sound fields in rectangular enclosures with experimental comparison.

PubMed

Franzoni, Linda P; Elliott, Christopher M

2003-10-01

Experiments were performed on an elongated rectangular acoustic enclosure with different levels of absorptive material placed on side walls and an end wall. The acoustic source was a broadband high-frequency sound from a loudspeaker flush-mounted to an end wall of the enclosure. Measurements of sound-pressure levels were averaged in cross sections of the enclosure and then compared to theoretical results. Discrepancies between the experimental results and theoretical predictions that treated all incidence angles as equally probable led to the development of an angle-by-angle approach. The new approach agrees well with the experimentally obtained values. In addition, treating the absorptive material as bulk reacting rather than point reacting was found to significantly change the theoretical value for the absorption coefficient and to improve agreement with experiment. The new theory refines an earlier theory based on power conservation and locally diffuse assumptions. Furthermore, the new theory includes both the angle of incidence effects on the resistive and reactive properties of the absorptive material, and the effects of angle filtering, i.e., that reflecting waves associated with shallow angles become relatively stronger than those associated with steep angles as a function of distance from the source.

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.

A practical and systematic review of Weibull statistics for reporting strengths of dental materials

PubMed Central

Quinn, George D.; Quinn, Janet B.

2011-01-01

Objectives To review the history, theory and current applications of Weibull analyses sufficient to make informed decisions regarding practical use of the analysis in dental material strength testing. Data References are made to examples in the engineering and dental literature, but this paper also includes illustrative analyses of Weibull plots, fractographic interpretations, and Weibull distribution parameters obtained for a dense alumina, two feldspathic porcelains, and a zirconia. Sources Informational sources include Weibull's original articles, later articles specific to applications and theoretical foundations of Weibull analysis, texts on statistics and fracture mechanics and the international standards literature. Study Selection The chosen Weibull analyses are used to illustrate technique, the importance of flaw size distributions, physical meaning of Weibull parameters and concepts of “equivalent volumes” to compare measured strengths obtained from different test configurations. Conclusions Weibull analysis has a strong theoretical basis and can be of particular value in dental applications, primarily because of test specimen size limitations and the use of different test configurations. Also endemic to dental materials, however, is increased difficulty in satisfying application requirements, such as confirming fracture origin type and diligence in obtaining quality strength data. PMID:19945745

Determination of pKa values of new phenacyl-piperidine derivatives by potentiometric titration method in aqueous medium at room temperature (25±0.5oC).

PubMed

Zafar, Shaista; Akhtar, Shamim; Tariq, Talat; Mushtaq, Noushin; Akram, Arfa; Ahmed, Ahsaan; Arif, Muhammad; Naeem, Sabahat; Anwar, Sana

2014-07-01

Dissociation constant (pKa) of ten novel phenacyl derivatives of piperidine were determined by potentiometric titration method in aqueous medium at room temperature (25 ±0.5°C). The sample solutions were prepared in deionized water with ionic strength 0.01M and titrated with 0.1M NaOH solution. In addition, ΔG values were also calculated. Different prediction software programs were used to calculate pKa values too and compared to the experimentally observed pKa values. The experimental and theoretical values were found in close agreement. The results obtained in this research would help to predict the good absorption of the studied compounds and can be selected as lead molecules for the synthesis of CNS active agents because of their lipophilic nature especially compound VII.

Precise determination of the 113Cd fourth-forbidden non-unique β -decay Q value

NASA Astrophysics Data System (ADS)

Gamage, N. D.; Bollen, G.; Eibach, M.; Gulyuz, K.; Izzo, C.; Kandegedara, R. M. E. B.; Redshaw, M.; Ringle, R.; Sandler, R.; Valverde, A. A.

2016-08-01

Using Penning trap mass spectrometry, we have performed a precise determination of the Q value for the highly forbidden β decay of 113Cd. An independent measurement of the Q value fixes the end-point energy in a fit to the 113Cdβ -decay spectrum. This provides a strong test of systematics for detectors that have observed this decay, such as those developed for β β -decay searches in cadmium and other isotopes. It will also aid in the theoretical description of the β -decay spectrum. The result, Qβ=323.89 (27 ) keV , agrees at the 1.3 σ level with the value obtained from the 2012 Atomic Mass Evaluation [Chin. Phys. C 36, 1603 (2012), 10.1088/1674-1137/36/12/003], but is a factor of almost four more precise. We also report improved values for the atomic masses of 113Cd,113In, and 112Cd.

Accurate oscillator strengths for interstellar ultraviolet lines of Cl I

NASA Technical Reports Server (NTRS)

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

1993-01-01

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

Lipophilicity, antifungal and antioxidant properties of persilben.

PubMed

Smolarz, Helena D; Kosikowska, Urszula; Baraniak, Barbara; Malm, Anna; Persona, Andrzej

2005-01-01

The lipophilicity of persilben, an important parameter influencing the penetration of the compound through biological membranes, was determined experimentally by dynamic method and was theoretically calculated according to the fragmentation methods introduced by Crippen, Broto and Viswanadhan. The higher value of partition coefficient (log P = 3.89) obtained for persilben than that for resveratrol points to potentially higher ease of penetration of persilben into cells of living organism. Antimicrobial and antioxidant activities of persilben were tested. The obtained data suggest that this compound possesses some antioxidant activity. Persilben appears to have also some inhibitory effect against some species of dermatophytes from Tnichophyton genus but only at high concentrations.

Dynamic analysis of six-bar mechanical press for deep drawing

NASA Astrophysics Data System (ADS)

Mitsi, S.; Tsiafis, I.; Bouzakis, K. D.

2017-02-01

This paper analyzes the dynamical behavior of a six-bar linkage used in mechanical presses for metal forming such as deep drawing. In the under study mechanism, a four-bar linkage is connected to a slider through an articulated binary link. The motion of the six-bar linkage is studied by kinematic analysis developing an analytical method. Furthermore, using an iterative method and d’ Alembert’s principle, the joint forces and drive moment are evaluated considering joint frictions. The simulation results obtained with a MATLAB program are validated by comparing the theoretical values of the input moment with the ones obtained from the conservation of energy law.

Electron affinity of perhalogenated benzenes: A theoretical DFT study

NASA Astrophysics Data System (ADS)

Volatron, François; Roche, Cécile

2007-10-01

The potential energy surfaces (PES) of unsubstituted and perhalogenated benzene anions ( CX6-, X = F, Cl, Br, and I) were explored by means of DFT-B3LYP calculations. In the F and Cl cases seven extrema were located and characterized. In the Br and I cases only one minimum and two extrema were found. In each case the minimum was recomputed at the CCSD(T) level. The electron affinities of C 6X 6 were calculated (ZPE included). The results obtained agree well with the experimental determinations when available. The values obtained in the X = Br and the X = I cases are expected to be valuable predictions.

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.

Measurement of short transverse relaxation times by pseudo-echo nutation experiments

NASA Astrophysics Data System (ADS)

Ferrari, Maude; Moyne, Christian; Canet, Daniel

2018-07-01

Very short NMR transverse relaxation times may be difficult to measure by conventional methods. Nutation experiments constitute an alternative approach. Nutation is, in the rotating frame, the equivalent of precession in the laboratory frame. It consists in monitoring the rotation of magnetization around the radio-frequency (rf) field when on-resonance conditions are fulfilled. Depending on the amplitude of the rf field, nutation may be sensitive to the two relaxation rates R1 and R2. A full theoretical development has been worked out for demonstrating how these two relaxation rates could be deduced from a simple nutation experiment, noticing however that inhomogeneity of the rf field may lead to erroneous results. This has led us to devise new experiments which are the equivalent of echo techniques in the rotating frame (pseudo spin-echo nutation experiment and pseudo gradient-echo experiment). Full equations of motion have been derived. Although complicated, they indicate that the sum of the two relaxation rates can be obtained very accurately and not altered by rf field inhomogeneity. This implies however an appropriate data processing accounting for the oscillations which are superposed to the echo decays and, anyway, theoretically predicted. A series of experiments has been carried out for different values of the rf field amplitude on samples of water doped with a paramagnetic compound at different concentrations. Pragmatically, as R1 can be easily measured by conventional methods, its value is entered in the data processing algorithm which then returns exclusively the value of the transverse relaxation time. Very consistent results are obtained that way.

Measurement of short transverse relaxation times by pseudo-echo nutation experiments.

PubMed

Ferrari, Maude; Moyne, Christian; Canet, Daniel

2018-05-03

Very short NMR transverse relaxation times may be difficult to measure by conventional methods. Nutation experiments constitute an alternative approach. Nutation is, in the rotating frame, the equivalent of precession in the laboratory frame. It consists in monitoring the rotation of magnetization around the radio-frequency (rf) field when on-resonance conditions are fulfilled. Depending on the amplitude of the rf field, nutation may be sensitive to the two relaxation rates R 1 and R 2 . A full theoretical development has been worked out for demonstrating how these two relaxation rates could be deduced from a simple nutation experiment, noticing however that inhomogeneity of the rf field may lead to erroneous results. This has led us to devise new experiments which are the equivalent of echo techniques in the rotating frame (pseudo spin-echo nutation experiment and pseudo gradient-echo experiment). Full equations of motion have been derived. Although complicated, they indicate that the sum of the two relaxation rates can be obtained very accurately and not altered by rf field inhomogeneity. This implies however an appropriate data processing accounting for the oscillations which are superposed to the echo decays and, anyway, theoretically predicted. A series of experiments has been carried out for different values of the rf field amplitude on samples of water doped with a paramagnetic compound at different concentrations. Pragmatically, as R 1 can be easily measured by conventional methods, its value is entered in the data processing algorithm which then returns exclusively the value of the transverse relaxation time. Very consistent results are obtained that way. Copyright © 2018 Elsevier Inc. All rights reserved.

Predictive methods of some optoelectronic properties for blends based on quaternized polysulfones

NASA Astrophysics Data System (ADS)

Dobos, Adina Maria; Filimon, Anca

2017-11-01

Blends based on quaternized polysulfones were investigated in terms of optical and electronic properties. By applying the Bicerano formalism the refractive index and dielectric constant were evaluated. Also, the dielectric constant of these blends was studied as a function of temperature and frequency. As the result of the main chain structure and charged groups, an increase in theoretical values of the refractive index and dielectric constant with increasing of the ionic quaternized units content in the polymer blend occurs. Additionally, decrease in the dielectric constant with the increase of frequency and decrease of temperature was observed. Refractive index and dielectric constant values indicate that the analyzed samples are transparent and can be used in obtaining of materials with applications involving a small polarizability. Thus, the results are important in prediction of the special optoelectronic features of new polymers blends to obtain high-performance materials with applications in electronic and biomedical fields.

A theoretical study of potentially observable chirality-sensitive NMR effects in molecules.

PubMed

Garbacz, Piotr; Cukras, Janusz; Jaszuński, Michał

2015-09-21

Two recently predicted nuclear magnetic resonance effects, the chirality-induced rotating electric polarization and the oscillating magnetization, are examined for several experimentally available chiral molecules. We discuss in detail the requirements for experimental detection of chirality-sensitive NMR effects of the studied molecules. These requirements are related to two parameters: the shielding polarizability and the antisymmetric part of the nuclear magnetic shielding tensor. The dominant second contribution has been computed for small molecules at the coupled cluster and density functional theory levels. It was found that DFT calculations using the KT2 functional and the aug-cc-pCVTZ basis set adequately reproduce the CCSD(T) values obtained with the same basis set. The largest values of parameters, thus most promising from the experimental point of view, were obtained for the fluorine nuclei in 1,3-difluorocyclopropene and 1,3-diphenyl-2-fluoro-3-trifluoromethylcyclopropene.

Influence of gate width on gate-channel carrier mobility in AlGaN/GaN heterostructure field-effect transistors

NASA Astrophysics Data System (ADS)

Yang, Ming; Ji, Qizheng; Gao, Zhiliang; Zhang, Shufeng; Lin, Zhaojun; Yuan, Yafei; Song, Bo; Mei, Gaofeng; Lu, Ziwei; He, Jihao

2017-11-01

For the fabricated AlGaN/GaN heterostructure field-effect transistors (HFETs) with different gate widths, the gate-channel carrier mobility is experimentally obtained from the measured current-voltage and capacitance-voltage curves. Under each gate voltage, the mobility gets lower with gate width increasing. Analysis shows that the phenomenon results from the polarization Coulomb field (PCF) scattering, which originates from the irregularly distributed polarization charges at the AlGaN/GaN interface. The device with a larger gate width is with a larger PCF scattering potential and a stronger PCF scattering intensity. As a function of gate width, PCF scattering potential shows a same trend with the mobility variation. And the theoretically calculated mobility values fits well with the experimentally obtained values. Varying gate widths will be a new perspective for the improvement of device characteristics by modulating the gate-channel carrier mobility.

Experimental determination of the x-ray atomic fundamental parameters of nickel

NASA Astrophysics Data System (ADS)

Ménesguen, Y.; Lépy, M.-C.; Hönicke, P.; Müller, M.; Unterumsberger, R.; Beckhoff, B.; Hoszowska, J.; Dousse, J.-Cl; Błachucki, W.; Ito, Y.; Yamashita, M.; Fukushima, S.

2018-02-01

The x-ray atomic properties of nickel (Ni) were investigated in a unique approach combining different experimental techniques to obtain new, useful and reliable values of atomic fundamental parameters for x-ray spectrometric purposes and for comparison with theoretical predictions. We determined the mass attenuation coefficients in an energy range covering the L- and K-absorption edges, the K-shell fluorescence yield and the Kβ/Kα and Kβ1, 3/Kα1, 2 transition probability ratios. The obtained line profiles and linewidths of the Kα and Kβ transitions in Ni can be considered as the contribution of the satellite lines arising from the [KM] shake processes suggested by Deutsch et al (1995 Phys. Rev. A 51 283) and Ito et al (2016 Phys. Rev. A 94 042506). Comparison of the new data with several databases showed good agreement, but also discrepancies were found with existing tabulated values.

Master-slave exponential synchronization of delayed complex-valued memristor-based neural networks via impulsive control.

PubMed

Li, Xiaofan; Fang, Jian-An; Li, Huiyuan

2017-09-01

This paper investigates master-slave exponential synchronization for a class of complex-valued memristor-based neural networks with time-varying delays via discontinuous impulsive control. Firstly, the master and slave complex-valued memristor-based neural networks with time-varying delays are translated to two real-valued memristor-based neural networks. Secondly, an impulsive control law is constructed and utilized to guarantee master-slave exponential synchronization of the neural networks. Thirdly, the master-slave synchronization problems are transformed into the stability problems of the master-slave error system. By employing linear matrix inequality (LMI) technique and constructing an appropriate Lyapunov-Krasovskii functional, some sufficient synchronization criteria are derived. Finally, a numerical simulation is provided to illustrate the effectiveness of the obtained theoretical results. Copyright © 2017 Elsevier Ltd. All rights reserved.

Superexchange interaction in AIIBVI-based semimagnetic semiconductors. (in English)

NASA Astrophysics Data System (ADS)

Melnychuk, S. V.; Mykhaylevsky, Y. M.; Savchhuk, A. I.; Tryfonenko, D. M.

In this report Mn^{2+}, Fe^{2+} and Co^{2+} ions in the ground state in the presence of crystalline field T_d symmetry are considered. Superexchange interaction is performed via S, Se, Te ions. Theoretical calculations of the superexchange interaction integral J_{NN} have been carried out within the framework of Racah technique. Experimental values of J_{NN} for Cd_{1-x}Fe_{x}Te were obtained from the measurement of Faraday rotation temperature dependence.

Diurnal and Semidiurnal Tides in the Middle Atmosphere over Balasore (21.5°N, 86.9°E).

NASA Astrophysics Data System (ADS)

Sasi, M. N.; Krishna Murthy, B. V.

1990-09-01

Using rocket wind data at a tropical station, Balasore (21.5°N, 86.9°E), the diurnal and semidiurnal tidal amplitudes and phases of the zonal and meridional components have been obtained over an altitude range of 20-65 km for equinox, summer and winter seasons. Comparison with the theoretical values revealed some important differences between the two and the implications of these are discussed.

Assessment of suitability of some chosen functions for describing of sorption isotherms in building materials

NASA Astrophysics Data System (ADS)

Stolarska, Agata; Garbalińska, Halina

2017-05-01

This paper presents results of tests and studies conducted on six common building materials, used for constructing and finishing of external walls. These included: ceramic brick, silicate brick, autoclaved aerated concrete, cement mortar, cement-lime mortar and cement mortar modified with polypropylene fibers. Each of these materials is distinguished by the other structure of porousness, affecting both the course of sorption processes and the isotherms obtained. At first, measurements of moisture sorption kinetics at temperatures of 5, 20 and 35 °C were performed, each time at six levels of relative humidity. Then, when the sorption processes expired, equilibrium moisture sorption values were determined for the materials in 18 individual temperature and humidity conditions. The experimental data were used to determine the sorption isotherm courses for each material at the three temperatures. Then, theoretical analysis was performed in order to determine, which of the models available in the literature described the sorption isotherms of the concerned building materials the best. For each material and each of the three temperature values, twenty-four equations were tested. In each case, those of them were identified which ensured the best matching between the theoretical courses and the experimental data. The obtained results indicate that the Chen's model proved to be the most versatile. It ensured a detailed description of the sorption isotherms for each material and temperature tested.

Development of Switchable Polarity Solvent Draw Solutes

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

Wilson, Aaron D.

Results of a computational fluid dynamic (CFD) study of flow and heat transfer in a printed circuit heat exchanger (PCHE) geometry are presented. CFD results obtained from a two-plate model are compared to corresponding experimental results for the validation. This process provides the basis for further application of the CFD code to PCHE design and performance analysis in a variety of internal flow geometries. As a part of the code verification and validation (V&V) process, CFD simulation of a single semicircular straight channel under laminar isothermal conditions was also performed and compared to theoretical results. This comparison yielded excellent agreementmore » with the theoretical values. The two-plate CFD model based on the experimental PCHE design overestimated the effectiveness and underestimated the pressure drop. However, it is found that the discrepancy between the CFD result and experimental data was mainly caused by the uncertainty in the geometry of heat exchanger during the fabrication. The CFD results obtained using a slightly smaller channel diameter yielded good agreement with the experimental data. A separate investigation revealed that the average channel diameter of the OSU PCHE after the diffusion-bonding was 1.93 mm on the cold fluid side and 1.90 mm on the hot fluid side which are both smaller than the nominal design value. Consequently, the CFD code was shown to have sufficient capability to evaluate the heat exchanger thermal-hydraulic performance.« less

Quantitative measurement of carbon isotopic composition in CO2 gas reservoir by Micro-Laser Raman spectroscopy.

PubMed

Li, Jiajia; Li, Rongxi; Zhao, Bangsheng; Guo, Hui; Zhang, Shuan; Cheng, Jinghua; Wu, Xiaoli

2018-04-15

The use of Micro-Laser Raman spectroscopy technology for quantitatively determining gas carbon isotope composition is presented. In this study, 12 CO 2 and 13 CO 2 were mixed with N 2 at various molar fraction ratios to obtain Raman quantification factors (F 12CO2 and F 13CO2 ), which provide a theoretical basis for calculating the δ 13 C value. And the corresponding values were 0.523 (0

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.

Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM: comparison of different functionals and reliability of structure modeling.

PubMed

Yin, Bing; Xue, GangLin; Li, JianLi; Bai, Lu; Huang, YuanHe; Wen, ZhenYi; Jiang, ZhenYi

2012-05-01

The exchange coupling of a group of three dinuclear sandwich-type polyoxomolybdates [MM'(AsMo7O27)2](12-) with MM' = CrCr, FeFe, FeCr are theoretically predicted from combined DFT and broken-symmetry (BS) approach. Eight different XC functionals are utilized to calculate the exchange-coupling constant J from both the full crystalline structures and model structures of smaller size. The comparison between theoretical values and accurate experimental results supports the applicability of DFT-BS method in this new type of sandwich-type dinuclear polyoxomolybdates. However, a careful choice of functionals is necessary to achieve the desired accuracy. The encouraging results obtained from calculations on model structures highlight the great potential of application of structure modeling in theoretical study of POM. Structural modeling may not only reduce the computational cost of large POM species but also be able to take into account the external field effect arising from solvent molecules in solution or counterions in crystal.

High-resolution diapycnal mixing map of the Alboran Sea thermocline from seismic reflection images

NASA Astrophysics Data System (ADS)

Mojica, Jhon F.; Sallarès, Valentí; Biescas, Berta

2018-06-01

The Alboran Sea is a dynamically active region where the salty and warm Mediterranean water first encounters the incoming milder and cooler Atlantic water. The interaction between these two water masses originates a set of sub-mesoscale structures and a complex sequence of processes that entail mixing close to the thermocline. Here we present a high-resolution map of the diapycnal diffusivity around the thermocline depth obtained using acoustic data recorded with a high-resolution multichannel seismic system. The map reveals a patchy thermocline, with spots of strong diapycnal mixing juxtaposed with areas of weaker mixing. The patch size is of a few kilometers in the horizontal scale and of 10-15 m in the vertical one. The comparison of the obtained maps with the original acoustic images shows that mixing tends to concentrate in areas where internal waves, which are ubiquitous in the surveyed area, become unstable and shear instabilities develop, enhancing energy transfer towards the turbulent regime. These results are also compared with others obtained using more conventional oceanographic probes. The values estimated based on the seismic data are within the ranges of values obtained from oceanographic data analysis, and they are also consistent with reference theoretical values. Overall, our results demonstrate that high-resolution seismic systems allow the remote quantification of mixing at the thermocline depth with unprecedented resolution.

Comment on "Propionaldehyde infrared cross-sections and band strengths" by B. Köroğlu et al. [1

NASA Astrophysics Data System (ADS)

Richter, Wagner Eduardo; Bruns, Roy Edward

2016-08-01

The propionaldehyde infrared regional integrated area reported by Köroğlu et al. were re-examined. Even though the spectrum seems to be recorded correctly, the comparison between their values with the data obtained by the integration of the propionaldehyde spectrum available in the PNNL database suggests that a scaling factor of 2.3025 (the ratio between ln and log bases) is the reason for their results being lower than those expected based on other literature values and quantum chemical estimates. Revised values were then reported for the four spectral regions evaluated by these authors, resulting in a much better agreement between both theoretical and experimental results for not only for this molecule but also for others like acetone and acetaldehyde.

Prediction of mechanical properties of composites of HDPE/HA/EAA.

PubMed

Albano, C; Perera, R; Cataño, L; Karam, A; González, G

2011-04-01

In this investigation, the behavior of the mechanical properties of composites of high-density polyethylene/hydroxyapatite (HDPE/HA) with and without ethylene-acrylic acid copolymer (EAA) as possible compatibilizer, was studied. Different mathematical models were used to predict their Young's modulus, tensile strength and elongation at break. A comparison with the experimental results shows that the theoretical models of Guth and Kerner modified can be used to predict the Young's modulus. On the other hand, the values obtained by the Verbeek model do not show a good agreement with the experimental data, since different factors that influence the mechanical properties are considered in this model such as: aspect ratio of the reinforcement, interfacial adhesion, porosity and binder content. TEM analysis confirms the discrepancies obtained between the experimental Young's modulus values and those predicted by the Verbeek model. The values of "P", "a" and "σ(A)" suggest that an interaction among the carboxylic groups of the copolymer and the hydroxyl groups of hydroxyapatite might be present. In composites with 20 and 30 wt% of filler, this interaction does not improve the Young's modulus values, since the deviations of the Verbeek model are significant. Copyright © 2010 Elsevier Ltd. All rights reserved.

Influence and Correction from the Human Body on the Measurement of a Power-Frequency Electric Field Sensor

PubMed Central

Xiao, Dongping; Liu, Huaitong; Zhou, Qiang; Xie, Yutong; Ma, Qichao

2016-01-01

According to the operating specifications of existing electric field measuring instruments, measuring technicians must be located far from the instruments to eliminate the influence of the human body occupancy on a spatial electric field. Nevertheless, in order to develop a portable safety protection instrument with an effective electric field warning function for working staff in a high-voltage environment, it is necessary to study the influence of an approaching human body on the measurement of an electric field and to correct the measurement results. A single-shaft electric field measuring instrument called the Type LP-2000, which was developed by our research team, is used as the research object in this study. First, we explain the principle of electric field measurement and describe the capacitance effect produced by the human body. Through a theoretical analysis, we show that the measured electric field value decreases as a human body approaches. Their relationship is linearly proportional. Then, the ratio is identified as a correction coefficient to correct for the influence of human body proximity. The conclusion drawn from the theoretical analysis is proved via simulation. The correction coefficient kb = 1.8010 is obtained on the basis of the linear fitting of simulated data. Finally, a physical experiment is performed. When no human is present, we compare the results from the Type LP-2000 measured with Narda EFA-300 and the simulated value to verify the accuracy of the Type LP-2000. For the case of an approaching human body, the correction coefficient kb* = 1.9094 is obtained by comparing the data measured with the Type LP-2000 to the simulated value. The correction coefficient obtained from the experiment (i.e., kb*) is highly consistent with that obtained from the simulation (i.e., kb). Two experimental programs are set; under these programs, the excitation voltages and distance measuring points are regulated to produce different electric field intensities. Using kb = 1.9094, the corrected measurement of electric field intensity can accurately reflect the original environmental electric field intensity, and the maximal error is less than 6% in all the data comparisons. These results verify the effectiveness of our proposed method. PMID:27294936

Influence and Correction from the Human Body on the Measurement of a Power-Frequency Electric Field Sensor.

PubMed

Xiao, Dongping; Liu, Huaitong; Zhou, Qiang; Xie, Yutong; Ma, Qichao

2016-06-10

According to the operating specifications of existing electric field measuring instruments, measuring technicians must be located far from the instruments to eliminate the influence of the human body occupancy on a spatial electric field. Nevertheless, in order to develop a portable safety protection instrument with an effective electric field warning function for working staff in a high-voltage environment, it is necessary to study the influence of an approaching human body on the measurement of an electric field and to correct the measurement results. A single-shaft electric field measuring instrument called the Type LP-2000, which was developed by our research team, is used as the research object in this study. First, we explain the principle of electric field measurement and describe the capacitance effect produced by the human body. Through a theoretical analysis, we show that the measured electric field value decreases as a human body approaches. Their relationship is linearly proportional. Then, the ratio is identified as a correction coefficient to correct for the influence of human body proximity. The conclusion drawn from the theoretical analysis is proved via simulation. The correction coefficient kb = 1.8010 is obtained on the basis of the linear fitting of simulated data. Finally, a physical experiment is performed. When no human is present, we compare the results from the Type LP-2000 measured with Narda EFA-300 and the simulated value to verify the accuracy of the Type LP-2000. For the case of an approaching human body, the correction coefficient kb* = 1.9094 is obtained by comparing the data measured with the Type LP-2000 to the simulated value. The correction coefficient obtained from the experiment (i.e., kb*) is highly consistent with that obtained from the simulation (i.e., kb). Two experimental programs are set; under these programs, the excitation voltages and distance measuring points are regulated to produce different electric field intensities. Using kb = 1.9094, the corrected measurement of electric field intensity can accurately reflect the original environmental electric field intensity, and the maximal error is less than 6% in all the data comparisons. These results verify the effectiveness of our proposed method.

Evaluating the scattered radiation intensity in CBCT

NASA Astrophysics Data System (ADS)

Gonçalves, O. D.; Boldt, S.; Nadaes, M.; Devito, K. L.

2018-03-01

In this work we calculate the ratio between scattered and transmitted photons (STRR) by a water cylinder reaching a detector matrix element (DME) in a flat array of detectors, similar to the used in cone beam tomography (CBCT), as a function of the field of view (FOV) and the irradiated volume of the scanned object. We perform the calculation by obtaining an equation to determine the scattered and transmitted radiation and building a computer code in order to calculate the contribution of all voxels of the sample. We compare calculated results with the shades of gray in a central slice of a tomography obtained from a cylindrical glass container filled with distilled water. The tomography was performed with an I-CAT tomograph (Imaging Science International), from the Department of Dental Clinic - Oral Radiology, Universidade Federal de Juiz de Fora. The shade of gray (voxel gray value - VGV) was obtained using the software provided with the I-CAT. The experimental results show a general behavior compatible with theoretical previsions attesting the validity of the method used to calculate the scattering contributions from simple scattering theories in cone beam tomography. The results also attest to the impossibility of obtaining Hounsfield values from a CBCT.

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

Pestehe, S. J., E-mail: sjpest@tabrizu.ac.ir; Mohammadnejad, M.; Research Institute for Applied Physics and Astronomy, University of Tabriz, Tabriz

A theoretical model is developed to study the signals from a typical dynamic Faraday cup, and using this model the output signals from this structure are obtained. A detailed discussion on the signal structure, using different experimental conditions, is also given. It is argued that there is a possibility of determining the total charge of the generated ion pulse, the maximum velocity of the ions, ion velocity distribution, and the number of ion species for mixed working gases, under certain conditions. In addition, the number of different ionization stages, the number of different pinches in one shot, and the numbermore » of different existing acceleration mechanisms can also be determined provided that the mentioned conditions being satisfied. An experiment is carried out on the Filippov type 90 kJ Sahand plasma focus using Ar as the working gas at the pressure of 0.25 Torr. The data from a typical shot are fitted to a signal from the model and the total charge of the related energetic ion pulse is deduced using the values of the obtained fit parameters. Good agreement between the obtained amount of the total charge and the values obtained during other experiments on the same plasma focus device is observed.« less

Analytical and flight investigation of the influence of rotor and other high-order dynamics on helicopter flight-control system bandwidth

NASA Technical Reports Server (NTRS)

Chen, R. T. N.; Hindson, W. S.

1985-01-01

The increasing use of highly augmented digital flight-control systems in modern military helicopters prompted an examination of the influence of rotor dynamics and other high-order dynamics on control-system performance. A study was conducted at NASA Ames Research Center to correlate theoretical predictions of feedback gain limits in the roll axis with experimental test data obtained from a variable-stability research helicopter. Feedback gains, the break frequency of the presampling sensor filter, and the computational frame time of the flight computer were systematically varied. The results, which showed excellent theoretical and experimental correlation, indicate that the rotor-dynamics, sensor-filter, and digital-data processing delays can severely limit the usable values of the roll-rate and roll-attitude feedback gains.

Efficient proof of ownership for cloud storage systems

NASA Astrophysics Data System (ADS)

Zhong, Weiwei; Liu, Zhusong

2017-08-01

Cloud storage system through the deduplication technology to save disk space and bandwidth, but the use of this technology has appeared targeted security attacks: the attacker can deceive the server to obtain ownership of the file by get the hash value of original file. In order to solve the above security problems and the different security requirements of the files in the cloud storage system, an efficient and information-theoretical secure proof of ownership sceme is proposed to support the file rating. Through the K-means algorithm to implement file rating, and use random seed technology and pre-calculation method to achieve safe and efficient proof of ownership scheme. Finally, the scheme is information-theoretical secure, and achieve better performance in the most sensitive areas of client-side I/O and computation.

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.

Quantitative surface topography determination by Nomarski reflection microscopy. 2: Microscope modification, calibration, and planar sample experiments

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

Hartman, J.S.; Gordon, R.L.; Lessor, D.L.

1980-09-01

The application of reflective Nomarski differential interference contrast microscopy for the determination of quantitative sample topography data is presented. The discussion includes a review of key theoretical results presented previously plus the experimental implementation of the concepts using a commercial Momarski microscope. The experimental work included the modification and characterization of a commercial microscope to allow its use for obtaining quantitative sample topography data. System usage for the measurement of slopes on flat planar samples is also discussed. The discussion has been designed to provide the theoretical basis, a physical insight, and a cookbook procedure for implementation to allow thesemore » results to be of value to both those interested in the microscope theory and its practical usage in the metallography laboratory.« less

Electromagnetic Performance Calculation of HTS Linear Induction Motor for Rail Systems

NASA Astrophysics Data System (ADS)

Liu, Bin; Fang, Jin; Cao, Junci; Chen, Jie; Shu, Hang; Sheng, Long

2017-07-01

According to a high temperature superconducting (HTS) linear induction motor (LIM) designed for rail systems, the influence of electromagnetic parameters and mechanical structure parameters on the electromagnetic horizontal thrust, vertical force of HTS LIM and the maximum vertical magnetic field of HTS windings are analyzed. Through the research on the vertical field of HTS windings, the development regularity of the HTS LIM maximum input current with different stator frequency and different thickness value of the secondary conductive plate is obtained. The theoretical results are of great significance to analyze the stability of HTS LIM. Finally, based on theory analysis, HTS LIM test platform was built and the experiment was carried out with load. The experimental results show that the theoretical analysis is correct and reasonable.

Determination of the refractive index and thickness of holographic silver halide materials by use of polarized reflectances.

PubMed

Beléndez, Augusto; Beléndez, Tarsicio; Neipp, Cristian; Pascual, Inmaculada

2002-11-10

A method to determine the refractive index and thickness of silver halide emulsions used in holography is presented. The emulsions are in the form of a layer of film deposited on a thick glass plate. The experimental reflectances of p-polarized light are measured as a function of the incident angles, and the values of refractive index, thickness, and extinction coefficient of the emulsion are obtained by using the theoretical equation for reflectance. As examples, five commercial holographic silver halide emulsions are analyzed. The procedure to obtain the measurements and the numerical analysis of the experimental data are simple, and agreement of the calculated reflectances, by use of the thickness and refractive index obtained, with the measured reflectances is satisfactory.

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

Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential

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

Pathak, Himadri, E-mail: hmdrpthk@gmail.com; Sasmal, Sudip, E-mail: sudipsasmal.chem@gmail.com; Vaval, Nayana

2016-08-21

The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximations using the Dirac-Coulomb Hamiltonian. At the first attempt, the implemented method is employed to calculate ionization potential value of heavy atomic (Ag, Cs, Au, Fr, and Lr) and molecular (HgH and PbF) systems, where the effect of relativity does really matter to obtain highly accurate results. Not only the relativistic effect but also the effect of electron correlation is crucial in these heavy atomic and molecular systems. To justify the fact, we have taken two further approximationsmore » in the four-component relativistic equation-of-motion framework to quantify how the effect of electron correlation plays a role in the calculated values at different levels of theory. All these calculated results are compared with the available experimental data as well as with other theoretically calculated values to judge the extent of accuracy obtained in our calculations.« less

Optical absorption of carbon and hydrocarbon species from shock heated acetylene and methane in the 135-220 nm wavelength range

NASA Technical Reports Server (NTRS)

Shinn, J. L.

1981-01-01

Absorption spectroscopy of carbon and hydrocarbon species has been performed in a shock tube at an incident shock condition for a wavelength range of 135-220 nm, in order to obtain information needed for calculating radiation blockage ahead of a planetary probe. Instrumentation consisted of high frequency response pressure transducers, thin-film heat transfer gages, or photomultipliers coupled by light pipes. Two test-gas mixtures, one with acetylene and the other with methane, both diluted with argon, were used to provide a reliable variation of C3 and C2H concentration ratio. Comparison of tests results of the two mixtures, in the temperature range of 3750 + or - 100 K, showed the main absorbing species to be C3. The wavelength for maximum absorption agrees well with the theoretical values of 7.68 eV and 8.03 eV for the vertical excitation energy, and a value of 0.90 for the electronic oscillator strength, obtained from the measured absorption band, is also in good agreement with the predicted value of 0.92.

Studying the energy dependence of intrinsic conversion efficiency of single crystal scintillators under X-ray excitation

NASA Astrophysics Data System (ADS)

Kalyvas, N.; Valais, I.; David, S.; Michail, Ch.; Fountos, G.; Liaparinos, P.; Kandarakis, I.

2014-05-01

Single crystal scintilators are used in various radiation detectors applications. The efficiency of the crystal can be determined by the Detector Optical Gain (DOG) defined as the ratio of the emitted optical photon flux over the incident radiation photons flux. A parameter affecting DOG is the intrinsic conversion efficiency ( n C ) giving the percentage of the X-ray photon power converted to optical photon power. n C is considered a constant value for X-ray energies in the order of keV although a non-proportional behavior has been reported. In this work an analytical model, has been utilized to single crystals scintillators GSO:Ce, LSO:Ce and LYSO:Ce to examine whether the intrinsic conversion efficiency shows non proportional behavior under X-ray excitation. DOG was theoretically calculated as a function of the incident X-ray spectrum, the X-ray absorption efficiency, the energy of the produced optical photons and the light transmission efficiency. The theoretical DOG values were compared with experimental data obtained by irradiating the crystals with X-rays at tube voltages from 50 to 140 kV and by measuring the light energy flux emitted from the irradiated screen. An initial value for n C (calculated from literature data) was assumed for the X-ray tube voltage of 50 kV. For higher X-ray tube voltages the optical photon propagation phenomena was assumed constant and any deviations between experimental and theoretical data were associated with changes in the intrinsic conversion efficiency. The experimental errors were below 7% for each experimental setup. The behavior of n C values for LSO:Ce and LYSO:Ce were found very similar, i.e., ranging with values from 0.089 at 50 kV to 0.015 at 140 kV, while for GSO:Ce, n C demonstrated a peak at 80 kV.

Fraction of Electrons Consumed in Electron Acceptor Reduction and Hydrogen Thresholds as Indicators of Halorespiratory Physiology

PubMed Central

Löffler, Frank E.; Tiedje, James M.; Sanford, Robert A.

1999-01-01

Measurements of the hydrogen consumption threshold and the tracking of electrons transferred to the chlorinated electron acceptor (fe) reliably detected chlororespiratory physiology in both mixed cultures and pure cultures capable of using tetrachloroethene, cis-1,2-dichloroethene, vinyl chloride, 2-chlorophenol, 3-chlorobenzoate, 3-chloro-4-hydroxybenzoate, or 1,2-dichloropropane as an electron acceptor. Hydrogen was consumed to significantly lower threshold concentrations of less than 0.4 ppmv compared with the values obtained for the same cultures without a chlorinated compound as an electron acceptor. The fe values ranged from 0.63 to 0.7, values which are in good agreement with theoretical calculations based on the thermodynamics of reductive dechlorination as the terminal electron-accepting process. In contrast, a mixed methanogenic culture that cometabolized 3-chlorophenol exhibited a significantly lower fe value, 0.012. PMID:10473415

A study of cumulative fatigue damage in AISI 4130 steel

NASA Technical Reports Server (NTRS)

Jeelani, S.; Musial, M.

1986-01-01

Experimental data were obtained using AISI 4130 steel under stress ratios of -1 and 0. A study of cumulative fatigue damage using Miner's and Kramer's equations for stress ratios of -1 and 0 for low-high, low-high-mixed, high-low, and high-low-mixed stress sequences has revealed that there is a close agreement between the theoretical and experimental values of fatigue damage and fatigue life. Kramer's equation predicts less conservative and more realistic cumulative fatigue damage than the popularly used Miner's rule does.

Diffraction efficiency of unbleached phase and amplitude holograms as a function of volume fraction of metallic silver

NASA Astrophysics Data System (ADS)

Madrigal, R. F.; Blaya, L. Carretero S.; Ulibarrena, M.; Beléndez, A.; Fimia, A.

2002-01-01

In this paper we present the theoretical and experimental study of diffraction efficiency of unbleached holograms, showing that the volume fraction of metallic silver inside the gelatin after development ( q) is the main parameter in the behavior of the holographic grating properties. Using this fact, and the obtained relationship between pH and q, we have found values of diffraction efficiencies near 30% with a developing time of 3 min without bleaching step.

Momentum transfer in relativistic heavy ion charge-exchange reactions

NASA Technical Reports Server (NTRS)

Townsend, L. W.; Wilson, J. W.; Khan, F.; Khandelwal, G. S.

1991-01-01

Relativistic heavy ion charge-exchange reactions yield fragments (Delta-Z = + 1) whose longitudinal momentum distributions are downshifted by larger values than those associated with the remaining fragments (Delta-Z = 1, -2,...). Kinematics alone cannot account for the observed downshifts; therefore, an additional contribution from collision dynamics must be included. In this work, an optical model description of collision momentum transfer is used to estimate the additional dynamical momentum downshift. Good agreement between theoretical estimates and experimental data is obtained.

Determination of calibration constants for the hole-drilling residual stress measurement technique applied to orthotropic composites. II - Experimental evaluations

NASA Technical Reports Server (NTRS)

Prasad, C. B.; Prabhakaran, R.; Tompkins, S.

1987-01-01

The first step in the extension of the semidestructive hole-drilling technique for residual stress measurement to orthotropic composite materials is the determination of the three calibration constants. Attention is presently given to an experimental determination of these calibration constants for a highly orthotropic, unidirectionally-reinforced graphite fiber-reinforced polyimide composite. A comparison of the measured values with theoretically obtained ones shows agreement to be good, in view of the many possible sources of experimental variation.

EPR investigation of gamma irradiated single crystal guaifenesin: A combined experimental and computational study

NASA Astrophysics Data System (ADS)

Tasdemir, Halil Ugur; Sayin, Ulku; Türkkan, Ercan; Ozmen, Ayhan

2016-04-01

Gamma irradiated single crystal of Guaifenesin (Glyceryl Guaiacolate), an important expectorant drug, were investigated with Electron Paramagnetic Resonance (EPR) spectroscopy between 123 and 333 K temperature at different orientations in the magnetic field. Considering the chemical structure and the experimental spectra of the gamma irradiated single crystal of guaifenesin sample, we assumed that alkoxy or alkyl-type paramagnetic species may be produced by irradiation. Depending on this assumption, eight possible alkoxy and alkyl-type radicals were modeled and EPR parameters of these modeled radicals were calculated using the B3LYP/6-311++G(d,p)-level of density functional theory (DFT). Theoretically calculated values of alkyl-type modeled radical(R3) are in good agreement with experimentally determined EPR parameters of single crystal. Furthermore, simulation spectra which are obtained by using the theoretical initial values are well matched with the experimental spectra. It was determined that a stable Cα •H2αCβHβCγH2γ (R3) alkyl radical was produced in the host crystal as a result of gamma irradiation.

Quantum chemical calculations of glycine glutaric acid

NASA Astrophysics Data System (ADS)

Arioǧlu, ćaǧla; Tamer, Ömer; Avci, Davut; Atalay, Yusuf

2017-02-01

Density functional theory (DFT) calculations of glycine glutaric acid were performed by using B3LYP levels with 6-311++G(d,p) basis set. The theoretical structural parameters such as bond lengths and bond angles are in a good agreement with the experimental values of the title compound. HOMO and LUMO energies were calculated, and the obtained energy gap shows that charge transfer occurs in the title compound. Vibrational frequencies were calculated and compare with experimental ones. 3D molecular surfaces of the title compound were simulated using the same level and basis set. Finally, the 13C and 1H NMR chemical shift values were calculated by the application of the gauge independent atomic orbital (GIAO) method.

Damping Estimation from Free Decay Responses of Cables with MR Dampers.

PubMed

Weber, Felix; Distl, Hans

2015-01-01

This paper discusses the damping measurements on cables with real-time controlled MR dampers that were performed on a laboratory scale single strand cable and on cables of the Sutong Bridge, China. The control approach aims at producing amplitude and frequency independent cable damping which is confirmed by the tests. The experimentally obtained cable damping in comparison to the theoretical value due to optimal linear viscous damping reveals that support conditions of the cable anchors, force tracking errors in the actual MR damper force, energy spillover to higher modes, and excitation and sensor cables hanging on the stay cable must be taken into consideration for the interpretation of the identified cable damping values.

Valley-orbit splitting in doped nanocrystalline silicon: k•p calculations

NASA Astrophysics Data System (ADS)

Belyakov, Vladimir A.; Burdov, Vladimir A.

2007-07-01

The valley-orbit splitting in silicon quantum dots with shallow donors has been theoretically studied. In particular, the chemical-shift calculation was carried out within the frames of k•p approximation for single- and many-donor cases. For both cases, the great value of the chemical shift has been obtained compared to its bulk value. Such increase of the chemical shift becomes possible due to the quantum confinement effect in a dot. It is shown for the single-donor case that the level splitting and chemical shift strongly depend on the dot radius and donor position inside the nanocrystal. In the many-donor case, the chemical shift is almost proportional to the number of donors.

Damping Estimation from Free Decay Responses of Cables with MR Dampers

PubMed Central

Weber, Felix; Distl, Hans

2015-01-01

This paper discusses the damping measurements on cables with real-time controlled MR dampers that were performed on a laboratory scale single strand cable and on cables of the Sutong Bridge, China. The control approach aims at producing amplitude and frequency independent cable damping which is confirmed by the tests. The experimentally obtained cable damping in comparison to the theoretical value due to optimal linear viscous damping reveals that support conditions of the cable anchors, force tracking errors in the actual MR damper force, energy spillover to higher modes, and excitation and sensor cables hanging on the stay cable must be taken into consideration for the interpretation of the identified cable damping values. PMID:26167537

Numerical investigation of the relationship between magnetic stiffness and minor loop size in the HTS levitation system

NASA Astrophysics Data System (ADS)

Yang, Yong; Li, Chengshan

2017-10-01

The effect of minor loop size on the magnetic stiffness has not been paid attention to by most researchers in experimental and theoretical studies about the high temperature superconductor (HTS) magnetic levitation system. In this work, we numerically investigate the average magnetic stiffness obtained by the minor loop traverses Δz (or Δx) varying from 0.1 mm to 2 mm in zero field cooling and field cooling regimes, respectively. The approximate values of the magnetic stiffness with zero traverse are obtained using the method of linear extrapolation. Compared with the average magnetic stiffness gained by any minor loop traverse, these approximate values are Not always close to the average magnetic stiffness produced by the smallest size of minor loops. The relative deviation ranges of average magnetic stiffness gained by the usually minor loop traverse (1 or 2 mm) are presented by the ratios of approximate values to average stiffness for different moving processes and two typical cooling conditions. The results show that most of average magnetic stiffness are remarkably influenced by the sizes of minor loop, which indicates that the magnetic stiffness obtained by a single minor loop traverse Δ z or Δ x, for example, 1 or 2 mm, can be generally caused a large deviation.

Pharmacokinetic and pharmacodynamic model for analysis of adalimumab administered for Crohn's disease.

PubMed

Kimura, Koji; Yoshida, Atsushi; Takayanagi, Risa; Yamada, Yasuhiko

2018-05-23

Adalimumab (ADA) is used as a therapeutic agent for Crohn's disease (CD). Although that dosage regimen has been established through clinical trial experience, it has not been analyzed theoretically. In the present study, we analyzed of sequential changes of the Crohn's disease activity index (CDAI) after repeated administrations of ADA using a pharmacokinetic and pharmacodynamic model. In addition, we analyzed the validity of the dosage regimen, and potential efficacy gained by increasing the dose and reducing the interval of administration. The sequential changes in CDAI values obtained with our model were in good agreement with observed CDAI values, which was considered to show the validity of our analysis. We considered that our results showed the importance of the loading dose of ADA to obtain remission in an early stage of active CD. In addition, we showed that patients who have an incomplete response to ADA can obtain similar efficacy from increasing the dose and reducing the dose interval. In conclusion, our results showed that the present model may be applied to predict the CDAI values of ADA for CD. They indicated the validity of the dosage regimen, as well as the efficacy of increasing the dose and reducing the dose interval. This article is protected by copyright. All rights reserved.

Fabrication of Defect-Free Ferroelectric Liquid Crystal Displays Using Photoalignment and Their Electrooptic Performance

NASA Astrophysics Data System (ADS)

Kurihara, Ryuji; Furue, Hirokazu; Takahashi, Taiju; Yamashita, Tomo-o; Xu, Jun; Kobayashi, Shunsuke

2001-07-01

A photoalignment technique has been utilized for fabricating zigzag-defect-free ferroelectric liquid crystal displays (FLCDs) using polyimide RN-1199, -1286, -1266 (Nissan Chem. Ind.) and adopting oblique irradiation of unpolarized UV light. A rubbing technique was also utilized for comparison. It is shown that among these polyimide materials, RN-1199 is the best for fabricating defect-free cells with C-1 uniform states, but RN-1286 requires low energy to produce a photoaligned FLC phase. We have conducted an analytical investigation to clarify the conditions for obtaining zigzag-defect-free C-1 states, and it is theoretically shown that zigzag-defect-free C-1 state is obtained using a low azimuthal anchoring energy at a low pretilt angle, while a zigzag-defect-free C-2 state is obtained by increasing azimuthal anchoring energy above a critical value, also at a low pretilt angle. The estimated critical value of the azimuthal anchoring energy at which a transition from the C-1 state to the C-2 state occurs is 3×10-6 J/m2 for the FLC material FELIX M4654/100 (Clariant) used in this research; this value is shown to fall in a favorable range which is measured in an independent experiment.

Investigation of Universal Behavior in Symmetric Diblock Copolymer Melts

NASA Astrophysics Data System (ADS)

Medapuram, Pavani

Coarse-grained theories of dense polymer liquids such as block copolymer melts predict a universal dependence of equilibrium properties on a few dimensionless parameters. For symmetric diblock copolymer melts, such theories predict a universal dependence on only chieN and N¯, where chie is an effective interaction parameter, N is the degree of polymerization, and N¯ is a measure of overlap. This thesis focuses on testing the universal behavior hypothesis by comparing results for various properties obtained from different coarse-grained simulation models to each other. Specifically, results from pairs of simulations of different models that have been designed to have matched values of N¯ are compared over a range of values of chiN. The use of vastly different simulation models allows us to cover a vast range of chi eN ≃ 200 - 8000 that includes most of the experimentally relevant range. Properties studied here include collective and single-chain correlations in the disordered phase, block and chain radii of gyration in the disordered phase, the value of chieN at the order-disorder transition (ODT), the free energy per chain, the latent heat of transition, the layer spacing, the composition profile, and compression modulus in the ordered phase. All results strongly support the universal scaling hypothesis, even for rather short chains, confirming that it is indeed possible to give an accurate universal description of simulation models that differ in many details. The underlying universality becomes apparent, however, only if data are analyzed using an adequate estimate of chie, which we obtained by fitting the structure factor S( q) in the disordered state to predictions of the recently developed renormalized one-loop (ROL) theory. The ROL theory is shown to provide an excellent description of the dependence of S(q on chain length and thermodynamic conditions for all models, even for very short chains, if we allow for the existence of a nonlinear dependence of the effective interaction parameter chie upon the strength of the AB repulsion. The results show that behavior near the ODT exhibits a different character at moderate and high values of N¯, with a crossover near N¯ ≃ 104. Within the range N¯ ≤sssim 104 studied in this work, the ordered and disordered phases near the ODT both contain strongly segregated domains of nearly pure A and B, in contrast to the assumption of weak segregation underlying the Fredrickson-Helfand (FH) theory. In this regime, the FH theory is inaccurate and substantially underestimates the value of chieN at the ODT. Results for the highest values of N¯ studied here agree reasonably well with FH predictions, suggesting that the theory may be accurate for N¯ gtrsim 104. Self-consistent field theory (SCFT) grossly underestimates (chieN)ODT for modest N¯ because it cannot describe strong correlations in the disordered phase. SCFT is found, however, to yield accurate predictions for several properties of the ordered lamellar phase. A detailed quantitative comparison of experimental results to theoretical predictions and obtained simulations results is also presented. Experimental results for structure factor obtained from small-angle neutron and X-ray scattering (SANS and SAXS) measurements are analyzed using methods closely analogous to those used to analyze simulation results. Peak scattering intensity results of different chain lengths of a AB pair are fitted to the ROL theory predictions in order to estimate the effective interaction parameter chi e(T) of the chemical system. The resulting chi e(T) estimates are used to obtain ODT values (chieN)ODT of different experimental systems, which we compare to the scaling law obtained from simulation results and to theoretical predictions. The results are largely consistent with the expected systematic decrease with increasing N¯ and lie closer to the simulations scaling law than to any theoretical prediction. These results confirm the overwhelming importance of fluctuation effects in systems with modest values of N¯ = 102 - 103, and the usefulness of coarse-grained simulations as a starting point for quantitative modeling.

Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethylcyclopropene IV. 3,3-Dimethyl-1,2-bis(trimethylgermyl)cyclopropene

NASA Astrophysics Data System (ADS)

Panchenko, Yu. N.; De Maré, G. R.; Abramenkov, A. V.; Baird, M. S.; Tverezovsky, V. V.; Nizovtsev, A. V.; Bolesov, I. G.

2003-06-01

The infrared (IR) and Raman spectra of 3,3-dimethyl-1,2-bis(trimethylgermyl)cyclopropene (I) were measured in the liquid phase. Total geometry optimisation was performed at the HF/6-31G* level. The HF/6-31G*//HF6-31G* quantum mechanical force field (QMFF) was calculated and used to determine the theoretical fundamental vibrational frequencies, their predicted IR intensities, Raman activities, and Raman depolarisation ratios. Using Pulay's scaling method and the theoretical molecular geometry, the QMFF of I was scaled by a set of scaling factors comprised of elements transferred from the sets used to correct the QMFF's of 3,3-dimethylbutene-1, and 1-methyl-, 1,2-dimethyl-, and 3,3-dimethylcyclopropene (17 scale factors for a 105-dimensional problem). This set of scale factors was used previously to correct the QMFF of 3,3-dimethyl-1,2-bis(tert-butyl)cyclopropene and 3,3-dimethyl-1,2-bis(trimethylsilyl)cyclopropene. The scaled QMFF obtained was used to solve the vibrational problem. Differential Raman cross-sections were calculated using the quantum mechanical values of the Raman activities. The appropriate theoretical spectrograms for the Raman and IR spectra of I were constructed. Assignments of the experimental vibrational spectra of I are given. They take into account the calculated potential energy distributions and the correlation between the estimations of the experimental IR and Raman intensities and Raman depolarisation ratios and the corresponding theoretical values calculated using the unscaled QMFF.

Numerical simulation of melt ejection during the laser drilling process on aluminum alloy by millisecond pulsed laser

NASA Astrophysics Data System (ADS)

Wei, Zhang; Jin, Guangyong; Wang, Yibin

2016-01-01

In this paper, established a physical model to simulate the melt ejection induced by millisecond pulsed laser on aluminum alloy and use the finite element method to simulate the whole process. A semi-infinite axisymmetric model was established according to the experiment and the analytical solution of temperature in a solid phase was derived based on the thermal conduction equation. Mean while, by assuming that material was removed from the hole once it was melted, the function describing the hole's shape was obtained with the energy balance theory. This simulation is based on the interaction between single pulsed laser with different pulse-width and different peak energy and aluminum alloy material, the result of numerical simulation is that the hole's depth increases with the increase of laser energy and the hole's depth increases with the increase of laser pulse width, the keyhole depth is linearly increased with the increase of laser energy, respectively; the growth of the keyhole radius is in the trend to be gentle. By comparing the theoretical simulation data and the actual test data, we discover that: we discover that: the relative error between the theoretical values and the actual values is about 8.8%, the theoretical simulation curve is well consistent with the actual experimental curve. This research may provide the theoretical references to the understanding of the interaction between millisecond pulsed laser and many kinds of materials, as well as be beneficial to the application of the laser materials processing and military field.

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.

ESR, electrochemical and cyclodextrin-inclusion studies of triazolopyridyl pyridyl ketones and dipyridyl ketones derivatives

NASA Astrophysics Data System (ADS)

Olea-Azar, C.; Abarca, B.; Norambuena, E.; Opazo, L.; Jullian, C.; Valencia, S.; Ballesteros, R.; Chadlaoui, M.

2008-11-01

The electron spin resonance (ESR) spectra of free radicals obtained by electrolytic reduction of triazolopyridyl pyridyl ketones and dipyridyl ketones derivatives were measured in dimethylsulfoxide (DMSO). The hyperfine patterns indicate that the spin density delocalization is dependent of the rings presented in the molecule. The electrochemistry of these compounds was characterized using cyclic voltammetry, in DMSO as solvent. When one carbonyl is present in the molecule one step in the reduction mechanism was observed while two carbonyl are present two steps were detected. The first wave was assigned to the generation of the correspondent free radical species, and the second wave was assigned to the dianion derivatives. The phase-solubility measurements indicated an interaction between molecules selected and cyclodextrins in water. These inclusion complexes are 1:1 with βCD, and HP-βCD. The values of Ks showed a different kind of complexes depending on which rings are included. AM1 and DFT calculations were performed to obtain the optimized geometries, theoretical hyperfine constants, and spin distributions, respectively. The theoretical results are in complete agreement with the experimental ones.

Experimental and theoretical study of the structural environment of magnesium in minerals and silicate glasses using X-ray absorption near-edge structure

NASA Astrophysics Data System (ADS)

Trcera, Nicolas; Cabaret, Delphine; Rossano, Stéphanie; Farges, François; Flank, Anne-Marie; Lagarde, Pierre

2009-05-01

X-ray absorption spectroscopy at the Mg K-edge is used to obtain information on magnesium environment in minerals, silicate and alumino-silicate glasses. First-principles XANES calculations are performed for minerals using a plane-wave density functional formalism with core-hole effects treated in a supercell approach. The good agreement obtained between experimental and theoretical spectra provides useful information to interpret the spectral features. With the help of calculation, the position of the first peak of XANES spectra is related to both coordination and polyhedron distortion changes. In alumino-silicate glasses, magnesium is found to be mainly 5-fold coordinated to oxygen whatever the aluminum saturation index value. In silicate glasses, magnesium coordination increases from 4 in Cs-, Rb- and K-bearing glasses to 5 in Na- and Li-bearing glasses but remains equal as the polymerization degree of the glass varies. The variation of the C feature (position and intensity) is strongly related to the alkali type providing information on the medium range order.

Quantitative non-destructive testing

NASA Technical Reports Server (NTRS)

Welch, C. S.

1985-01-01

The work undertaken during this period included two primary efforts. The first is a continuation of theoretical development from the previous year of models and data analyses for NDE using the Optical Thermal Infra-Red Measurement System (OPTITHIRMS) system, which involves heat injection with a laser and observation of the resulting thermal pattern with an infrared imaging system. The second is an investigation into the use of the thermoelastic effect as an effective tool for NDE. As in the past, the effort is aimed towards NDE techniques applicable to composite materials in structural applications. The theoretical development described produced several models of temperature patterns over several geometries and material types. Agreement between model data and temperature observations was obtained. A model study with one of these models investigated some fundamental difficulties with the proposed method (the primitive equation method) for obtaining diffusivity values in plates of thickness and supplied guidelines for avoiding these difficulties. A wide range of computing speeds was found among the various models, with a one-dimensional model based on Laplace's integral solution being both very fast and very accurate.

Noncomparative scaling of aromaticity through electron itinerancy

NASA Astrophysics Data System (ADS)

Paul, Satadal; Goswami, Tamal; Misra, Anirban

2015-10-01

Aromaticity is a multidimensional concept and not a directly observable. These facts have always stood in the way of developing an appropriate theoretical framework for scaling of aromaticity. In the present work, a quantitative account of aromaticity is developed on the basis of cyclic delocalization of π-electrons, which is the phenomenon leading to unique features of aromatic molecules. The stabilization in molecular energy, caused by delocalization of π-electrons is obtained as a second order perturbation energy for archetypal aromatic systems. The final expression parameterizes the aromatic stabilization energy in terms of atom to atom charge transfer integral, onsite repulsion energy and the population of spin orbitals at each site in the delocalized π-electrons. An appropriate computational platform is framed to compute each and individual parameter in the derived equation. The numerical values of aromatic stabilization energies obtained for various aromatic molecules are found to be in close agreement with available theoretical and experimental reports. Thus the reliable estimate of aromaticity through the proposed formalism renders it as a useful tool for the direct assessment of aromaticity, which has been a long standing problem in chemistry.

Effect of third-order aberrations on dynamic accommodation.

PubMed

López-Gil, Norberto; Rucker, Frances J; Stark, Lawrence R; Badar, Mustanser; Borgovan, Theodore; Burke, Sean; Kruger, Philip B

2007-03-01

We investigate the potential for the third-order aberrations coma and trefoil to provide a signed cue to accommodation. It is first demonstrated theoretically (with some assumptions) that the point spread function is insensitive to the sign of spherical defocus in the presence of odd-order aberrations. In an experimental investigation, the accommodation response to a sinusoidal change in vergence (1-3D, 0.2Hz) of a monochromatic stimulus was obtained with a dynamic infrared optometer. Measurements were obtained in 10 young visually normal individuals with and without custom contact lenses that induced low and high values of r.m.s. trefoil (0.25, 1.03 microm) and coma (0.34, 0.94 microm). Despite variation between subjects, we did not find any statistically significant increase or decrease in the accommodative gain for low levels of trefoil and coma, although effects approached or reached significance for the high levels of trefoil and coma. Theoretical and experimental results indicate that the presence of Zernike third-order aberrations on the eye does not seem to play a crucial role in the dynamics of the accommodation response.

Nitrite Interference with Soluble COD Measurements from Aerobically Treated Wastewater.

PubMed

Ferraz, Fernanda M; Yuan, Qiuyan

2017-06-01

  This study aimed to determine the interference of nitrite () with soluble chemical oxygen demand (COD) measurements from the effluent of landfill leachate treated by sequencing batch reactors (SBRs). Synthetic wastewater assimilating young and old landfill leachate was used as influent for SBR1 and SBR2, respectively. A mixture of raw wastewater and landfill leachate was used as influent for SBR3. Due to the high ammonia concentration in the influent, different levels of partial nitrification were observed in all the reactors and was detected in the effluents. Theoretically, when is present in the effluent, 1 mg/L of accounts for 1.1 mg/L of COD (i.e., 1.1 mg COD/mg ) due to the oxidation of to . It was found that the value of 1.1 mg COD/mg was 3 times higher than the values obtained in the experiments with SBR1 and SBR3. In addition, the values obtained in the experiments with SBR2 were much higher than 1.1 mg COD/mg . These results suggest that the theoretical value of 1.1 mg COD/mg cannot be applied to predict the COD values caused by nitrite in the tested wastewaters. To obtain an accurate measurement of soluble COD in samples that contain nitrite, nitrite should be eliminated before the measurements.

Oscillation characteristics of neutrino in the model with three sterile neutrinos for analysis of the anomalies on small distances

NASA Astrophysics Data System (ADS)

Khruschov, V. V.; Fomichev, S. V.

2017-11-01

In the framework of the model with three sterile neutrinos, the transition probabilities for different flavours of neutrino are calculated and the graphical dependences are obtained, in particular, for the appearance probability of electron neutrino and antineutrino in the muon neutrino and antineutrino jets as a function of distance and other model parameters at their acceptable values and at the neutrino energy less than 50 MeV, as well as a function of a ratio of distance to the neutrino energy. The theoretical results obtained can be used for analysis of the neutrino data related to the anomalies on small distances.

Accuracy and high-speed technique for autoprocessing of Young's fringes

NASA Astrophysics Data System (ADS)

Chen, Wenyi; Tan, Yushan

1991-12-01

In this paper, an accurate and high-speed method for auto-processing of Young's fringes is proposed. A group of 1-D sampled intensity values along three or more different directions are taken from Young's fringes, and the fringe spacings of each direction are obtained by 1-D FFT respectively. Two directions that have smaller fringe spacing are selected from all directions. The accurate fringe spacings along these two directions are obtained by using orthogonal coherent phase detection technique (OCPD). The actual spacing and angle of Young's fringes, therefore, can be calculated. In this paper, the principle of OCPD is introduced in detail. The accuracy of the method is evaluated theoretically and experimentally.

Auger electron and characteristic energy loss spectra for electro-deposited americium-241

NASA Astrophysics Data System (ADS)

Varma, Matesh N.; Baum, John W.

1983-07-01

Auger electron energy spectra for electro-deposited americium-241 on platinum substrate were obtained using a cylindrical mirror analyzer. Characteristic energy loss spectra for this sample were also obtained at primary electron beam energies of 990 and 390 eV. From these measurements PI, PII, and PIII energy levels for americium-241 are determined. Auger electron energies are compared with theoretically calculated values. Minimum detectability under the present condition of sample preparation and equipment was estimated at approximately 1.2×10-8 g/cm2 or 3.9×10-8 Ci/cm2. Minimum detectability for plutonium-239 under similar conditions was estimated at about 7.2×10-10 Ci/cm2.

Theoretical colours for F and G dwarf stars.

NASA Technical Reports Server (NTRS)

Bell, R. A.

1971-01-01

Synthetic spectra have been computed for F and G dwarf stars, using a number of values of chemical abundance, Doppler broadening velocity, and damping constant. Metal abundances for a number of such stars have been obtained using computed and observed m(sub 1) and 40-52 colors. These abundances are in good agreement with spectroscopically determined ones. The c(sub 1) colors of such stars with exactly known trigonometric parallaxes have been used in order to determine how accurately absolute magnitudes can be predicted from the colors. Generally reasonable agreement can be obtained between observed and predicted absolute magnitudes for certain of these stars. The effects of interstellar reddening on the colors of the models are examined.

Communication: Limitations of the stochastic quasi-steady-state approximation in open biochemical reaction networks

NASA Astrophysics Data System (ADS)

Thomas, Philipp; Straube, Arthur V.; Grima, Ramon

2011-11-01

It is commonly believed that, whenever timescale separation holds, the predictions of reduced chemical master equations obtained using the stochastic quasi-steady-state approximation are in very good agreement with the predictions of the full master equations. We use the linear noise approximation to obtain a simple formula for the relative error between the predictions of the two master equations for the Michaelis-Menten reaction with substrate input. The reduced approach is predicted to overestimate the variance of the substrate concentration fluctuations by as much as 30%. The theoretical results are validated by stochastic simulations using experimental parameter values for enzymes involved in proteolysis, gluconeogenesis, and fermentation.

Gas-hydrate concentration estimated from P- and S-wave velocities at the Mallik 2L-38 research well, Mackenzie Delta, Canada

NASA Astrophysics Data System (ADS)

Carcione, José M.; Gei, Davide

2004-05-01

We estimate the concentration of gas hydrate at the Mallik 2L-38 research site using P- and S-wave velocities obtained from well logging and vertical seismic profiles (VSP). The theoretical velocities are obtained from a generalization of Gassmann's modulus to three phases (rock frame, gas hydrate and fluid). The dry-rock moduli are estimated from the log profiles, in sections where the rock is assumed to be fully saturated with water. We obtain hydrate concentrations up to 75%, average values of 37% and 21% from the VSP P- and S-wave velocities, respectively, and 60% and 57% from the sonic-log P- and S-wave velocities, respectively. The above averages are similar to estimations obtained from hydrate dissociation modeling and Archie methods. The estimations based on the P-wave velocities are more reliable than those based on the S-wave velocities.

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.

How do Medical Societies Select Science for Conference Presentation? How Should They?

PubMed Central

Kuczmarski, Thomas M.; Raja, Ali S.; Pallin, Daniel J.

2015-01-01

Introduction Nothing has been published to describe the practices of medical societies in choosing abstracts for presentations at their annual meetings. We surveyed medical societies to determine their practices, and also present a theoretical analysis of the topic. Methods We contacted a convenience sample of large U.S. medical conferences, and determined their approach to choosing abstracts. We obtained information from web sites, telephone, and email. Our theoretical analysis compares values-based and empirical approaches for scoring system development. Results We contacted 32 societies and obtained data on 28 (response rate 88%). We excluded one upon learning that research was not presented at its annual meeting, leaving 27 for analysis. Only 2 (7%) made their abstract scoring process available to submitters. Reviews were blinded in most societies (21;78%), and all but one asked reviewers to recuse themselves for conflict of interest (96%). All required ≥3 reviewers. Of the 24 providing information on how scores were generated, 21 (88%) reported using a single gestalt score, and three used a combined score created from pooled domain-specific sub-scores. We present a framework for societies to use in choosing abstracts, and demonstrate its application in the development of a new scoring system. Conclusions Most medical societies use subjective, gestalt methods to select research for presentation at their annual meetings and do not disclose to submitters the details of how abstracts are chosen. We present a new scoring system that is transparent to submitters and reviewers alike with an accompanying statement of values and ground rules. We discuss the challenges faced in selecting abstracts for a large scientific meeting and share the values and practical considerations that undergird the new system. PMID:26265966

How do Medical Societies Select Science for Conference Presentation? How Should They?

PubMed

Kuczmarski, Thomas M; Raja, Ali S; Pallin, Daniel J

2015-07-01

Nothing has been published to describe the practices of medical societies in choosing abstracts for presentations at their annual meetings. We surveyed medical societies to determine their practices, and also present a theoretical analysis of the topic. We contacted a convenience sample of large U.S. medical conferences, and determined their approach to choosing abstracts. We obtained information from web sites, telephone, and email. Our theoretical analysis compares values-based and empirical approaches for scoring system development. We contacted 32 societies and obtained data on 28 (response rate 88%). We excluded one upon learning that research was not presented at its annual meeting, leaving 27 for analysis. Only 2 (7%) made their abstract scoring process available to submitters. Reviews were blinded in most societies (21;78%), and all but one asked reviewers to recuse themselves for conflict of interest (96%). All required ≥3 reviewers. Of the 24 providing information on how scores were generated, 21 (88%) reported using a single gestalt score, and three used a combined score created from pooled domain-specific sub-scores. We present a framework for societies to use in choosing abstracts, and demonstrate its application in the development of a new scoring system. Most medical societies use subjective, gestalt methods to select research for presentation at their annual meetings and do not disclose to submitters the details of how abstracts are chosen. We present a new scoring system that is transparent to submitters and reviewers alike with an accompanying statement of values and ground rules. We discuss the challenges faced in selecting abstracts for a large scientific meeting and share the values and practical considerations that undergird the new system.

Theoretical investigation of the SAW properties of ferroelectric film composite structures.

PubMed

Shih, W C; Wu, M S

1998-01-01

The characteristics of surface acoustic waves (SAW) propagating on a three-layered structure consisting of a perovskite-type ferroelectric film, a buffer layer and a semiconductor substrate have been studied theoretically. Large coupling coefficients (K(2)) can be obtained when the interdigital transducer (IDT) is on top of the perovskite-type ferroelectric film, with (type 4) and without (type 3) the floating-plane electrode at the perovskite-type ferroelectric film-buffer layer interface. In the above cases, the peak values of K (2) Of the Pb(Zr,Ti)O(3) (PZT) films (3.2%-3.8%) are higher than those of the BaTiO(3) (BT) and PbTiO(3) (PT) films. In the IDT configuration of type 4, there exists a minor peak of the coupling coefficients for the PZT and BT films, but not for the PT films when the normalized thickness (hK) of the perovskite-type ferroelectric film is about 0.3. The minor peak values of the coupling coefficients (0.62%-0.93%) for different layered structures (PZT/STO/Si, PZT/MgO/Si, and PZT/MgO/GaAs) all decrease when we increase hK value from 0 to 0.25. The results could be useful in the integration of ferroelectric devices, semiconductor devices, and SAW devices on the same substrate.

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

Castaño-González, E.-E.; Seña, N.; Mendoza-Estrada, V.

In this paper, we carried out first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide (GaSb). This theoretical study was carried out using the Density Functional Theory within the plane-wave pseudopotential method. The effects of exchange and correlation (XC) were treated using the functional Local Density Approximation (LDA), generalized gradient approximation (GGA): Perdew–Burke–Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang91 (PW91), revised Perdew–Burke–Ernzerhof (rPBE), Armiento–Mattson 2005 (AM05) and meta-generalized gradient approximation (meta-GGA): Tao–Perdew–Staroverov–Scuseria (TPSS) and revised Tao–Perdew–Staroverov–Scuseria (RTPSS) and modified Becke-Johnson (MBJ). We calculated the densities of state (DOS) and band structuremore » with different XC potentials identified and compared them with the theoretical and experimental results reported in the literature. It was discovered that functional: LDA, PBEsol, AM05 and RTPSS provide the best results to calculate the lattice parameters (a) and bulk modulus (B{sub 0}); while for the cohesive energy (E{sub coh}), functional: AM05, RTPSS and PW91 are closer to the values obtained experimentally. The MBJ, Rtpss and AM05 values found for the band gap energy is slightly underestimated with those values reported experimentally.« less

Bond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening.

PubMed

Castillo-Garit, Juan Alberto; del Toro-Cortés, Oremia; Vega, Maria C; Rolón, Miriam; Rojas de Arias, Antonieta; Casañola-Martin, Gerardo M; Escario, José A; Gómez-Barrio, Alicia; Marrero-Ponce, Yovani; Torrens, Francisco; Abad, Concepción

2015-01-01

Two-dimensional bond-based bilinear indices and linear discriminant analysis are used in this report to perform a quantitative structure-activity relationship study to identify new trypanosomicidal compounds. A data set of 440 organic chemicals, 143 with antitrypanosomal activity and 297 having other clinical uses, is used to develop the theoretical models. Two discriminant models, computed using bond-based bilinear indices, are developed and both show accuracies higher than 86% for training and test sets. The stochastic model correctly indentifies nine out of eleven compounds of a set of organic chemicals obtained from our synthetic collaborators. The in vitro antitrypanosomal activity of this set against epimastigote forms of Trypanosoma cruzi is assayed. Both models show a good agreement between theoretical predictions and experimental results. Three compounds showed IC50 values for epimastigote elimination (AE) lower than 50 μM, while for the benznidazole the IC50 = 54.7 μM which was used as reference compound. The value of IC50 for cytotoxicity of these compounds is at least 5 times greater than their value of IC50 for AE. Finally, we can say that, the present algorithm constitutes a step forward in the search for efficient ways of discovering new antitrypanosomal compounds. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

The Fitness Advantage of Commercial Wine Yeasts in Relation to the Nitrogen Concentration, Temperature, and Ethanol Content under Microvinification Conditions

PubMed Central

García-Ríos, Estéfani; Gutiérrez, Alicia; Salvadó, Zoel; Arroyo-López, Francisco Noé

2014-01-01

The effect of the main environmental factors governing wine fermentation on the fitness of industrial yeast strains has barely received attention. In this study, we used the concept of fitness advantage to measure how increasing nitrogen concentrations (0 to 200 mg N/liter), ethanol (0 to 20%), and temperature (4 to 45°C) affects competition among four commercial wine yeast strains (PDM, ARM, RVA, and TTA). We used a mathematical approach to model the hypothetical time needed for the control strain (PDM) to out-compete the other three strains in a theoretical mixed population. The theoretical values obtained were subsequently verified by competitive mixed fermentations in both synthetic and natural musts, which showed a good fit between the theoretical and experimental data. Specifically, the data show that the increase in nitrogen concentration and temperature values improved the fitness advantage of the PDM strain, whereas the presence of ethanol significantly reduced its competitiveness. However, the RVA strain proved to be the most competitive yeast for the three enological parameters assayed. The study of the fitness of these industrial strains is of paramount interest for the wine industry, which uses them as starters of their fermentations. Here, we propose a very simple method to model the fitness advantage, which allows the prediction of the competitiveness of one strain with respect to different abiotic factors. PMID:24242239

FT-IR and FT-Raman characterization and investigation of reactive properties of N-(3-iodo-4-methylphenyl)pyrazine-2-carboxamide by molecular dynamics simulations and DFT calculations

NASA Astrophysics Data System (ADS)

Ranjith, P. K.; Al-Abdullah, Ebtehal S.; Al-Omary, Fatmah A. M.; El-Emam, Ali A.; Anto, P. L.; Sheena, Mary Y.; Armaković, Stevan; Armaković, Sanja J.; Zitko, Jan; Dolezal, Martin; Van Alsenoy, C.

2017-05-01

The FT-IR and FT-Raman spectra of N-(3-iodo-4-methylphenyl)pyrazine-2-carboxamide were recorded and the experimentally observed wavenumbers are compared with the theoretically obtained wavenumbers. The redshift of the Nsbnd H stretching mode in the IR spectrum from the computed value indicated the weakening of the Nsbnd H bond. The ring breathing modes of the phenyl ring and pyrazine ring are assigned at 819 and 952 cm-1 theoretically. Using natural bond orbital analysis, the stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed. The most reactive sites in the molecule were identified by molecular electrostatic potential map. The calculations of the average local ionization energy (ALIE) were used for visualization and determination of molecule sites possibly prone to electrophilic attacks. Further information on possible reactive centers of title molecule has been obtained by calculations of Fukui functions. Vulnerability of title molecule towards autoxidation mechanism was investigated by calculations of bond dissociation energies (BDE), while vulnerability towards hydrolysis was investigated by calculations of radial distribution functions (RDF) as obtained after molecular dynamics (MD) simulations. Molecular docking studies suggest that the compound might exhibit inhibitory activity against mGluRs.

Application of welding science to welding engineering: A lumped parameter gas metal arc welding dynamic process model

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

Murray, P.E.; Smartt, H.B.; Johnson, J.A.

1997-12-31

We develop a model of the depth of penetration of the weld pool in gas metal arc welding (GMAW) which demonstrates interaction between the arc, filler wire and weld pool. This model is motivated by the observations of Essers and Walter which suggest a relationship between droplet momentum and penetration depth. A model of gas metal arc welding was augmented to include an improved model of mass transfer and a simple model of accelerating droplets in a plasma jet to obtain the mass and momentum of impinging droplets. The force of the droplets and depth of penetration is correlated bymore » a dimensionless linear relation used to predict weld pool depth for a range of values of arc power and contact tip to workpiece distance. Model accuracy is examined by comparing theoretical predictions and experimental measurements of the pool depth obtained from bead on plate welds of carbon steel in an argon rich shielding gas. Moreover, theoretical predictions of pool depth are compared to the results obtained from the heat conduction model due to Christensen et al. which suggest that in some cases the momentum of impinging droplets is a better indicator of the depth of the weld pool and the presence of a deep, narrow penetration.« less

Experimental Verification of the Rudder-Free Stability Theory for an Airplane Model Equipped with Rudders Having Negative Floating Tendency and Negligible Friction

NASA Technical Reports Server (NTRS)

McKinney, Marion O.; Maggin, Bernard

1944-01-01

An investigation has been made in the Langley free-flight tunnel to obtain an experimental verification of the theoretical rudder-free stability characteristics of an airplane model equipped with conventional rudders having negative floating tendencies and negligible friction. The model used in the tests was equipped with a conventional single vertical tail having rudder area 40 percent of the vertical tail area. The model was tested both in free flight and mounted on a strut that allowed freedom only in yaw. Tests were made with three different amounts of rudder aerodynamic balance and with various values of mass, moment of inertia, and center-of-gravity location of the rudder. Most of the stability derivatives required for the theoretical calculations were determined from forced and free-oscillation tests of the particular model tested. The theoretical analysis showed that the rudder-free motions of an airplane consist largely of two oscillatory modes - a long-period oscillation somewhat similar to the normal rudder-fixed oscillation and a short-period oscillation introduced only when the rudder is set free. It was found possible in the tests to create lateral instability of the rudder-free short-period mode by large values of rudder mass parameters even though the rudder-fixed condition was highly stable. The results of the tests and calculation indicated that for most present-day airplanes having rudders of negative floating tendency, the rudder-free stability characteristics may be examined by simply considering the dynamic lateral stability using the value of the directional-stability parameter Cn(sub p) for the rudder-free condition in the conventional controls-fixed lateral-stability equations. For very large airplanes having relatively high values of the rudder mass parameters with respect to the rudder aerodynamic parameters, however, analysis of the rudder-free stability should be made with the complete equations of motion. Good agreement between calculated and measured rudder-free stability characteristics was obtained by use of the general rudder-free stability theory, in which four degrees of lateral freedom are considered. When this assumption is made that the rolling motions alone or the lateral and rolling motions may be neglected in the calculations of rudder-free stability, it is possible to predict satisfactorily the characteristics of the long-period (Dutch roll type) rudder-free oscillation for airplanes only when the effective-dihedral angle is small. With these simplifying assumptions, however, satisfactory prediction of the short-period oscillation may be obtained for any dihedral. Further simplification of the theory based on the assumption that the rudder moment of inertia might be disregarded was found to be invalid because this assumption made it impossible to calculate the characteristics of the short-period oscillations.

Communicating Your Findings in Engineering Education: The Value of Making Your Theoretical Perspective Explicit

ERIC Educational Resources Information Center

Jawitz, Jeff; Case, Jennifer

2009-01-01

The authors observe that many research papers in engineering education do not explicitly state the theoretical perspective underpinning their work. In this article they argue for the value of theory in assisting researchers in communicating their research findings. Three theoretical perspectives that can be used to support one's research are…

Buoyancy and Pressure Effects on Bulk Metal-Oxygen Reactions

NASA Technical Reports Server (NTRS)

Abbud-Madrid, A.; McKnight, C.; Branch, M. C.; Daily, J. W.; Friedman, R. (Technical Monitor)

1998-01-01

The combustion behavior of metal-oxygen reactions if a weakly buoyant environment is studied to understand the rate-controlling mechanisms in the homogeneous and heterogeneous combustion of bulk metals. Cylindrical titanium and magnesium specimens are ignited in pure-oxygen at pressures ranging from 0.1 to 4.0 atm. Reduced gravity is obtained from an aircraft flying parabolic trajectories. A weakly buoyant environment is generated at low pressures under normal gravity and also at 1 atm under reduced gravity (0.01g). The similarity between these two experimental conditions comes from the p(exp 2)g buoyancy scale extracted from the Grashof number. Lower propagation rates of the molten interface on titanium samples are found at progressively lower pressures at 1 g. These rates are compared to theoretical results from heat conduction analyses with a diffusion/convection controlled reaction. The close agreement found between experimental and theoretical values indicate the importance values indicate the importance of natural convection enhanced oxygen transport on combustion rates. For magnesium, progressively longer burning times are experienced at lower pressures and 1 g. Under reduced gravity conditions at 1 atm, a burning time twice as long as in 1 g is exhibited. However, in this case, the validity of the p(exp 2)g buoyancy scale remains untested due to the inability to obtain steady gas-phase burning of the magnesium sample at 0.1 atm. Nevertheless, longer burning times and larger flame standoff distance at low pressures and at low gravity points to a diffusion/convection controlled reaction.

Comparison of Measured Flapwise Structural Bending Moments on a Teetering Rotor Blade With Results Calculated From the Measured Pressure Distribution

NASA Technical Reports Server (NTRS)

Mayo, Alton P.

1959-01-01

Flapwise bending moments were calculated for a teetering rotor blade using a reasonably rapid theoretical method in which airloads obtained from wind-tunnel tests were employed. The calculated moments agreed reasonably well with those measured with strain gages under the same test conditions. The range of the tests included one hovering and two forward-flight conditions. The rotor speed for the test was very near blade resonance, and difficult-to-calculate resonance effects apparently were responsible for the largest differences between the calculated and measured harmonic components of blade bending moments. These differences, moreover, were largely nullified when the harmonic components were combined to give a comparison of the calculated and measured blade total- moment time histories. The degree of agreement shown is therefore considered adequate to warrant the use of the theoretical method in establishing and applying methods of prediction of rotor-blade fatigue loads. At the same time, the validity of the experimental methods of obtaining both airload and blade stress measurement is also indicated to be adequate for use in establishing improved methods for prediction of rotor-blade fatigue loads during the design stage. The blade stiffnesses and natural frequencies were measured and found to be in close agreement with calculated values; however, for a condition of blade resonance the use of the experimental stiffness values resulted in better agreement between calculated and measured blade stresses.

The Potential of Cellulosic Ethanol Production from Grasses in Thailand

PubMed Central

Wongwatanapaiboon, Jinaporn; Kangvansaichol, Kunn; Burapatana, Vorakan; Inochanon, Ratanavalee; Winayanuwattikun, Pakorn; Yongvanich, Tikamporn; Chulalaksananukul, Warawut

2012-01-01

The grasses in Thailand were analyzed for the potentiality as the alternative energy crops for cellulosic ethanol production by biological process. The average percentage composition of cellulose, hemicellulose, and lignin in the samples of 18 types of grasses from various provinces was determined as 31.85–38.51, 31.13–42.61, and 3.10–5.64, respectively. The samples were initially pretreated with alkaline peroxide followed by enzymatic hydrolysis to investigate the enzymatic saccharification. The total reducing sugars in most grasses ranging from 500–600 mg/g grasses (70–80% yield) were obtained. Subsequently, 11 types of grasses were selected as feedstocks for the ethanol production by simultaneous saccharification and cofermentation (SSCF). The enzymes, cellulase and xylanase, were utilized for hydrolysis and the yeasts, Saccharomyces cerevisiae and Pichia stipitis, were applied for cofermentation at 35°C for 7 days. From the results, the highest yield of ethanol, 1.14 g/L or 0.14 g/g substrate equivalent to 32.72% of the theoretical values was obtained from Sri Lanka ecotype vetiver grass. When the yields of dry matter were included in the calculations, Sri Lanka ecotype vetiver grass gave the yield of ethanol at 1,091.84 L/ha/year, whereas the leaves of dwarf napier grass showed the maximum yield of 2,720.55 L/ha/year (0.98 g/L or 0.12 g/g substrate equivalent to 30.60% of the theoretical values). PMID:23097596

Length dependence of electron transport through molecular wires--a first principles perspective.

PubMed

Khoo, Khoong Hong; Chen, Yifeng; Li, Suchun; Quek, Su Ying

2015-01-07

One-dimensional wires constitute a fundamental building block in nanoscale electronics. However, truly one-dimensional metallic wires do not exist due to Peierls distortion. Molecular wires come close to being stable one-dimensional wires, but are typically semiconductors, with charge transport occurring via tunneling or thermally-activated hopping. In this review, we discuss electron transport through molecular wires, from a theoretical, quantum mechanical perspective based on first principles. We focus specifically on the off-resonant tunneling regime, applicable to shorter molecular wires (<∼4-5 nm) where quantum mechanics dictates electron transport. Here, conductance decays exponentially with the wire length, with an exponential decay constant, beta, that is independent of temperature. Different levels of first principles theory are discussed, starting with the computational workhorse - density functional theory (DFT), and moving on to many-electron GW methods as well as GW-inspired DFT + Sigma calculations. These different levels of theory are applied in two major computational frameworks - complex band structure (CBS) calculations to estimate the tunneling decay constant, beta, and Landauer-Buttiker transport calculations that consider explicitly the effects of contact geometry, and compute the transmission spectra directly. In general, for the same level of theory, the Landauer-Buttiker calculations give more quantitative values of beta than the CBS calculations. However, the CBS calculations have a long history and are particularly useful for quick estimates of beta. Comparing different levels of theory, it is clear that GW and DFT + Sigma calculations give significantly improved agreement with experiment compared to DFT, especially for the conductance values. Quantitative agreement can also be obtained for the Seebeck coefficient - another independent probe of electron transport. This excellent agreement provides confirmative evidence of off-resonant tunneling in the systems under investigation. Calculations show that the tunneling decay constant beta is a robust quantity that does not depend on details of the contact geometry, provided that the same contact geometry is used for all molecular lengths considered. However, because conductance is sensitive to contact geometry, values of beta obtained by considering conductance values where the contact geometry is changing with the molecular junction length can be quite different. Experimentally measured values of beta in general compare well with beta obtained using DFT + Sigma and GW transport calculations, while discrepancies can be attributed to changes in the experimental contact geometries with molecular length. This review also summarizes experimental and theoretical efforts towards finding perfect molecular wires with high conductance and small beta values.

An isothermal equation of state for solids

NASA Astrophysics Data System (ADS)

Bose Roy, Papiya; Bose Roy, Sushil

2004-07-01

An isothermal equation of state (EOS) for solids, recently suggested by the authors in the realistic form, V/ V0= f( P), with relative volume as the dependent and the pressure as the independent variable, was shown to have an advantage for some close-packed materials in that it allows B‧ ∞=(∂ Bs/∂ P) s( P→∞) to be fitted, and this is where the usual standard equations fail. In the present study, our EOS is applied to a number of inorganic as well as organic solids, including alloys, glasses, rubbers and plastics; varying widely in their bonding and structural characteristics, as well as in their bulk modulus values. A very good agreement is observed between the data and fits. The results obtained are compared with those from two well-known equations, expressible in the realistic form, proposed by Murnaghan and Luban. Further, the results are also compared with those from the widely used two- and three-parameter EOSs, expressible in the unrealistic form only, P= f( V/ V0), proposed by Birch-and also with those from the EOS model of Keane in which B‧ ∞ is explicitly expressed as an equation of state parameter. The results obtained from our model compare well to these EOSs. Our EOS, in general, yields the smallest mean-squared deviations between data and fits. The values of B‧ ∞calculated from our EOS are compared with those from Keane's model. Further, we have studied the variation of B‧ ∞with temperature using the experimental isotherms of Mo and W at 10 different temperatures ranging from 100 to 1000 K, and observed that the values of B‧ ∞ yielded by our model and that of Keane vary, as expected, within a narrow range. Furthermore, our EOS is applied to study the stability of the fit parameters with variation in the pressure ranges with reference to the isothermal compression data on Mo and W-and also to study the variation of isothermal bulk modulus with pressure, with reference to the ultrasonic data on NaCl and noted a very good agreement with experiment. In addition, our model is applied, with B0 and B‧ 0 constrained to the theoretical values, to the five theoretical isotherms of MgO at 300, 500, 1000, 1500 and 2000 K obtained on the basis of a first principles approach-a good agreement is observed with the predictions, and the values of B‧ ∞ inferred at different temperatures tend to converge to a constant value.

Quantitative evaluation of thermodynamic parameters of Li-Sn alloys related to their use in fusion reactor

NASA Astrophysics Data System (ADS)

Krasin, V. P.; Soyustova, S. I.

2018-07-01

Along with other liquid metals liquid lithium-tin alloys can be considered as an alternative to the use of solid plasma facing components of a future fusion reactor. Therefore, parameters characterizing both the ability to retain hydrogen isotopes and those that determine the extraction of tritium from a liquid metal can be of particular importance. Theoretical correlations based on the coordination cluster model have been used to obtain Sieverts' constants for solutions of hydrogen in liquid Li-Sn alloys. The results of theoretical computations are compared with the previously published experimental values for two alloys of the Li-Sn system. The Butler equation in combination with the equations describing the thermodynamic potentials of a binary solution is used to calculate the surface composition and surface tension of liquid Li-Sn alloys.

Synthesis, characterization, and DFT studies of a new chiral ionic liquid from (S)-1-phenylethylamine

NASA Astrophysics Data System (ADS)

Cui, Shuya; Wang, Tao; Hu, Xiaoli

2014-12-01

A new chiral ionic liquid was synthesized from (S)-1-phenylethylamine and it was studied by IR, Raman, polarimetry, NMR and X-ray crystal diffraction. Its vibrational spectral bands are precisely ascribed to the studied structure with the aid of DFT theoretical calculations. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. The vibrational spectral data obtained from IR and Raman spectra are assigned based on the results of the theoretical calculations by the DFT-B3LYP method at 6-311G(d,p) level. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The vibrational modes assignments were performed by using the animation option of GaussView5.0 graphical interface for Gaussian program.

Experimental study of hybrid interface cooling system using air ventilation and nanofluid

NASA Astrophysics Data System (ADS)

Rani, M. F. H.; Razlan, Z. M.; Bakar, S. A.; Desa, H.; Wan, W. K.; Ibrahim, I.; Kamarrudin, N. S.; Bin-Abdun, Nazih A.

2017-09-01

The hybrid interface cooling system needs to be established to chill the battery compartment of electric car and maintained its ambient temperature inside the compartment between 25°C to 35°C. The air cooling experiment has been conducted to verify the cooling capacity, compressor displacement volume, dehumidifying value and mass flow rate of refrigerant (R-410A). At the same time, liquid cooling system is analysed theoretically by comparing the performance of two types of nanofluid, i.e., CuO + Water and Al2O3 + Water, based on the heat load generated inside the compartment. In order for the result obtained to be valid and reliable, several assumptions are considered during the experimental and theoretical analysis. Results show that the efficiency of the hybrid interface cooling system is improved as compared to the individual cooling system.

Theoretical Design of Multilayer Dental Posts Using CAD-Based Approach and Sol-Gel Chemistry.

PubMed

Maietta, Saverio; De Santis, Roberto; Catauro, Michelina; Martorelli, Massimo; Gloria, Antonio

2018-05-07

A computer-aided design (CAD)-based approach and sol-gel chemistry were used to design a multilayer dental post with a compositional gradient and a Young’s modulus varying from 12.4 to 2.3 GPa in the coronal-apical direction. Specifically, we propose a theoretical multilayer post design, consisting of titanium dioxide (TiO₂) and TiO₂/poly(ε-caprolactone) (PCL) hybrid materials containing PCL up to 24% by weight obtained using the sol-gel method. The current study aimed to analyze the effect of the designed multilayer dental post in endodontically treated anterior teeth. Stress distribution was investigated along and between the post and the surrounding structures. In comparison to a metal post, the most uniform distributions with lower stress values and no significant stress concentration were found when using the multilayer post.

An approach to calculating metal particle detection in lubrication oil based on a micro inductive sensor

NASA Astrophysics Data System (ADS)

Wu, Yu; Zhang, Hongpeng

2017-12-01

A new microfluidic chip is presented to enhance the sensitivity of a micro inductive sensor, and an approach to coil inductance change calculation is introduced for metal particle detection in lubrication oil. Electromagnetic knowledge is used to establish a mathematical model of an inductive sensor for metal particle detection, and the analytic expression of coil inductance change is obtained by a magnetic vector potential. Experimental verification is carried out. The results show that copper particles 50-52 µm in diameter have been detected; the relative errors between the theoretical and experimental values are 7.68% and 10.02% at particle diameters of 108-110 µm and 50-52 µm, respectively. The approach presented here can provide a theoretical basis for an inductive sensor in metal particle detection in oil and other areas of application.

[Parameters of cardiac muscle repolarization on the electrocardiogram when changing anatomical and electric position of the heart].

PubMed

Chaĭkovskiĭ, I A; Baum, O V; Popov, L A; Voloshin, V I; Budnik, N N; Frolov, Iu A; Kovalenko, A S

2014-01-01

While discussing the diagnostic value of the single channel electrocardiogram a set of theoretical considerations emerges inevitably, one of the most important among them is the question about dependence of the electrocardiogram parameters from the direction of electrical axis of heart. In other words, changes in what of electrocardiogram parameters are in fact liable to reflect pathological processes in myocardium, and what ones are determined by extracardiac factors, primarily by anatomic characteristics of patients. It is arguable that while analyzing electrocardiogram it is necessary to orient to such physiologically based informative indexes as ST segment displacement. Also, symmetry of the T wave shape is an important parameter which is independent of patients anatomic features. The results obtained are of interest for theoretical and applied aspects of the biophysics of the cardiac electric field.

Substituent and ring effects on enthalpies of formation: 2-methyl- and 2-ethylbenzimidazoles versus benzene- and imidazole-derivatives

NASA Astrophysics Data System (ADS)

Jiménez, Pilar; Roux, María Victoria; Dávalos, Juan Z.; Temprado, Manuel; Ribeiro da Silva, Manuel A. V.; Ribeiro da Silva, Maria Das Dores M. C.; Amaral, Luísa M. P. F.; Cabildo, Pilar; Claramunt, Rosa M.; Mó, Otilia; Yáñez, Manuel; Elguero, José

The enthalpies of combustion, heat capacities, enthalpies of sublimation and enthalpies of formation of 2-methylbenzimidazole (2MeBIM) and 2-ethylbenzimidazole (2EtBIM) are reported and the results compared with those of benzimidazole itself (BIM). Theoretical estimates of the enthalpies of formation were obtained through the use of atom equivalent schemes. The necessary energies were obtained in single-point calculations at the B3LYP/6-311+G(d,p) on B3LYP/6-31G* optimized geometries. The comparison of experimental and calculated values of benzenes, imidazoles and benzimidazoles bearing H (unsubstituted), methyl and ethyl groups shows remarkable homogeneity. The energetic group contribution transferability is not followed, but either using it or adding an empirical interaction term, it is possible to generate an enormous collection of reasonably accurate data for different substituted heterocycles (pyrazole-derivatives, pyridine-derivatives, etc.) from the large amount of values available for substituted benzenes and those of the parent (pyrazole, pyridine) heterocycles.

Motion synthesis and force distribution analysis for a biped robot.

PubMed

Trojnacki, Maciej T; Zielińska, Teresa

2011-01-01

In this paper, the method of generating biped robot motion using recorded human gait is presented. The recorded data were modified taking into account the velocity available for robot drives. Data includes only selected joint angles, therefore the missing values were obtained considering the dynamic postural stability of the robot, which means obtaining an adequate motion trajectory of the so-called Zero Moment Point (ZMT). Also, the method of determining the ground reaction forces' distribution during the biped robot's dynamic stable walk is described. The method was developed by the authors. Following the description of equations characterizing the dynamics of robot's motion, the values of the components of ground reaction forces were symbolically determined as well as the coordinates of the points of robot's feet contact with the ground. The theoretical considerations have been supported by computer simulation and animation of the robot's motion. This was done using Matlab/Simulink package and Simulink 3D Animation Toolbox, and it has proved the proposed method.

True detection limits in an experimental linearly heteroscedastic system. Part 1

NASA Astrophysics Data System (ADS)

Voigtman, Edward; Abraham, Kevin T.

2011-11-01

Using a lab-constructed laser-excited filter fluorimeter deliberately designed to exhibit linearly heteroscedastic, additive Gaussian noise, it has been shown that accurate estimates may be made of the true theoretical Currie decision levels ( YC and XC) and true Currie detection limits ( YD and XD) for the detection of rhodamine 6 G tetrafluoroborate in ethanol. The obtained experimental values, for 5% probability of false positives and 5% probability of false negatives, were YC = 56.1 mV, YD = 125. mV, XC = 0.132 μg /mL and XD = 0.294 μg /mL. For 5% probability of false positives and 1% probability of false negatives, the obtained detection limits were YD = 158. mV and XD = 0.372 μg /mL. These decision levels and corresponding detection limits were shown to pass the ultimate test: they resulted in observed probabilities of false positives and false negatives that were statistically equivalent to the a priori specified values.

Effect of oxygen impurities on properties of the ternary superconductor SnMo/sub 6/S/sub 8/: Extended x-ray-absorption fine-structure determination of bond distances and local-density cluster calculations

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

Guenzburger, D.; Ellis, D.E.; Montano, P.A.

1985-10-01

Electronic structure calculations were performed for clusters representing the Chevrel-phase SnMo/sub 6/S/sub 8/, with and without oxygen doping. In order to obtain the local structure around the Sn atom, extended x-ray-absorption fine-structure (EXAFS) measurements were made with synchro- tron radiation. The interatomic distances obtained experimentally were used in the calculations. The effect of oxygen doping on the Moessbauer isomer shift and quadrupole splitting values of /sup 119/Sn was investigated theoretically and compared with reported experimental values. The effect of oxygen substitution on the density of states at the Fermi energy of the (Mo/sub 6/S/sub 8/)/sup 2 -/ cluster was alsomore » studied. The results suggest that oxygen doping does not alter significantly the electronic structure of SnMo/sub 6/S/sub 8/.« less

Strength Calculation of Inclined Sections of Reinforced Concrete Elements under Transverse Bending

NASA Astrophysics Data System (ADS)

Filatov, V. B.

2017-11-01

The authors propose a design model to determine the strength of inclined sections of bent reinforced concrete elements without shear reinforcement for the action of transverse force taking into account the aggregate interlock forces in the inclined crack. The calculated dependences to find out the components of forces acting in an inclined section are presented. The calculated dependences are obtained from the consideration of equilibrium conditions of the block over the inclined crack. A comparative analysis of the experimental values of the failure loads of the inclined section and the theoretical values obtained for the proposed dependencies and normative calculation methods is performed. It is shown that the proposed design model makes it possible to take into account the effect the longitudinal reinforcement percentage has on the inclined section strength, the element cross section height without the introduction of empirical coefficients which contributes to an increase in the structural safety of design solutions including the safety of high-strength concrete elements.

Women's perceptions of everyday occupations: outcomes of the Redesigning Daily Occupations (ReDO) programme.

PubMed

Eklund, Mona; Erlandsson, Lena-Karin

2014-09-01

The aim was to (i) assess the outcomes of the 16-week Redesigning Daily Occupations (ReDO) programme for women on sick leave due to stress-related disorders, in terms of occupational value, satisfaction with everyday occupations, and participation level; (ii) investigate the relationships between those outcomes and return-to-work rate. A total of 42 women receiving ReDO and 42 receiving care as usual (CAU) were included in a matched-control study with measurements before and after the rehabilitation. Seventy-eight participated on both occasions. They completed self-report questionnaires regarding the aforementioned outcomes. Return-to-work data were obtained from the registers of the Social Insurance Offices. Increases in concrete, symbolic, and self-reward values were found in both groups, but no statistically significant difference between the groups was demonstrated. The ReDO group improved more than the CAU group, however, on satisfaction with everyday occupations and participation level. Occupational value, but not satisfaction with everyday occupations, was related to return to work. Everyday occupations were shown to be relevant outcomes after work rehabilitation. They could play an important role in future development of profession-specific evidence of occupational therapy. Further support was obtained for viewing occupational value and satisfaction with everyday occupations as theoretically distinct phenomena.

Determination of the spin triplet p Λ scattering length from the final state interaction in the p ⃗p →p K+Λ reaction

NASA Astrophysics Data System (ADS)

Hauenstein, F.; Borodina, E.; Clement, H.; Doroshkevich, E.; Dzhygadlo, R.; Ehrhardt, K.; Eyrich, W.; Gast, W.; Gillitzer, A.; Grzonka, D.; Haidenbauer, J.; Hanhart, C.; Jowzaee, S.; Kilian, K.; Klaja, P.; Kober, L.; Krapp, M.; Mertens, M.; Moskal, P.; Ritman, J.; Roderburg, E.; Röder, M.; Schroeder, W.; Sefzick, T.; Wintz, P.; Wüstner, P.; COSY-TOF Collaboration

2017-03-01

The p ⃗p →p K+Λ reaction has been measured with the COSY-TOF detector at a beam momentum of 2.7 GeV /c . The polarized proton beam enables the measurement of the beam analyzing power by the asymmetry of the produced kaon (ANK). This observable allows the p Λ spin triplet scattering length to be extracted for the first time model independently from the final state interaction in the reaction. The obtained value is at=(-2 .55-1.39+0.72stat .±0 .6syst .±0 .3theo .) fm . This value is compatible with theoretical predictions and results from model-dependent analyses.

Rheology of dilute suspensions of red blood cells: experimental and theoretical approaches

NASA Astrophysics Data System (ADS)

Drochon, A.

2003-05-01

Shear viscosity measurements with dilute suspensions of red blood cells are interpreted using a microrheological model that relates the bulk measurements to the physical properties of the suspended cells. It is thus possible to quantify the average deformability of a RBC population in terms of a mean value of the membrane shear elastic modulus E_s. The values obtained for normal cells are in good agreement with those given in the literature. The method allows to discriminate between normal and altered (diamide or glutaraldehyde treated) cells or pathological cells (scleroderma). The predictions of the microrheological model, based on analytic calculations, are also compared with the numerical results of Ramanujan and Pozrikidis (JFM 361, 1998) for dilute suspensions of capsules in simple shear flow.

Einstein coefficients and oscillator strengths for low lying state of CO molecules

NASA Astrophysics Data System (ADS)

Swer, S.; Syiemiong, A.; Ram, M.; Jha, A. K.; Saxena, A.

2018-04-01

Einstein Coefficients and Oscillator Strengths for different state of CO molecule have been calculated using LEROY'S LEVEL program and MOLCAS ab initio code. Using the wave function derived from Morse potential and transition dipole moment obtained from ab initio calculation, The potential energy functions were computed for these states using the spectroscopic constants. The Morse potential of these states and electronic transition dipole moment of the transition calculated in a recent ab initio study have been used in LEVEL program to produce transition dipole matrix element for a large number of bands. Einstein Coefficients have also been used to compute the radiative lifetimes of several vibrational levels and the calculated values are compared with other theoretical results and experimental values.

Research on logistics scheduling based on PSO

NASA Astrophysics Data System (ADS)

Bao, Huifang; Zhou, Linli; Liu, Lei

2017-08-01

With the rapid development of e-commerce based on the network, the logistics distribution support of e-commerce is becoming more and more obvious. The optimization of vehicle distribution routing can improve the economic benefit and realize the scientific of logistics [1]. Therefore, the study of logistics distribution vehicle routing optimization problem is not only of great theoretical significance, but also of considerable value of value. Particle swarm optimization algorithm is a kind of evolutionary algorithm, which is based on the random solution and the optimal solution by iteration, and the quality of the solution is evaluated through fitness. In order to obtain a more ideal logistics scheduling scheme, this paper proposes a logistics model based on particle swarm optimization algorithm.

Attenuation coefficients and exposure buildup factor of some rocks for gamma ray shielding applications

NASA Astrophysics Data System (ADS)

Obaid, Shamsan S.; Sayyed, M. I.; Gaikwad, D. K.; Pawar, Pravina. P.

2018-07-01

In the present work, the mass attenuation coefficient μ/ρ is investigated experimentally and theoretically for seven rocks (olivine basalt, green marble, jet black granite, telphone black granite, cuddapah limestone, white marble and pink marble). The rock samples were collected from different places of India. The mass attenuation coefficients of the samples were measured experimentally at photon energies of radioisotopes Co57 (122 keV), Ba133 (356 keV), 22Na (511 and 1275 keV), Cs137 (662 keV), Mn54 (840 keV), and Co60 (1330 keV). Theoretically, the simulation results of μ/ρ using both XCOM and MCNP5 codes were compared with experimental results and a satisfactory agreement was observed. Total atomic cross sections (σt,a) electronic cross sections (σt,e), effective atomic number (Zeff), electron density (Ne) and half value layer (HVL) were evaluated using the obtained μ/ρ values for investigated rocks. The HVL values for the selected rocks were compared with some common shielding concretes. Moreover, by Geometric Progression method (G-P) exposure buildup factor (EBF) and energy absorption buildup factor (EABF) values were calculated for incident photon energy 0.015-15 MeV up to penetration depths of 40 mean free paths. The results show that among the studied rocks pink marble possesses superior shielding properties for γ-ray. This work was carried out to explore the advantage of utilizing the selected rocks in engineering structures and building construction to shield gamma-rays.

A molecular dynamics simulation study of chloroform

NASA Astrophysics Data System (ADS)

Tironi, Ilario G.; van Gunsteren, Wilfred F.

Three different chloroform models have been investigated using molecular dynamics computer simulation. The thermodynamic, structural and dynamic properties of the various models were investigated in detail. In particular, the potential energies, diffusion coefficients and rotational correlation times obtained for each model are compared with experiment. It is found that the theory of rotational Brownian motion fails in describing the rotational diffusion of chloroform. The force field of Dietz and Heinzinger was found to give good overall agreement with experiment. An extended investigation of this chloroform model has been performed. Values are reported for the isothermal compressibility, the thermal expansion coefficient and the constant volume heat capacity. The values agree well with experiment. The static and frequency dependent dielectric permittivity were computed from a 1·2 ns simulation conducted under reaction field boundary conditions. Considering the fact that the model is rigid with fixed partial charges, the static dielectric constant and Debye relaxation time compare well with experiment. From the same simulation the shear viscosity was computed using the off-diagonal elements of the pressure tensor, both via an Einstein type relation and via a Green-Kubo equation. The calculated viscosities show good agreement with experimental values. The excess Helmholtz energy is calculated using the thermodynamic integration technique and simulations of 50 and 80 ps. The value obtained for the excess Helmholtz energy matches the theoretical value within a few per cent.

Thermodynamic Investigation of the Interaction between Polymer and Gases

NASA Astrophysics Data System (ADS)

Mahmood, Syed Hassan

This thesis investigates the interaction between blowing agents and polymer matrix. Existing theoretical model was further developed to accommodate the polymer and blowing agent under study. The obtained results are not only useful for the optimization of the plastic foam fabrication process but also provides a different approach to usage of blowing agents. A magnetic suspension balance and an in-house visualizing dilatometer were used to obtain the sorption of blowing agents in polymer melts under elevated temperature and pressure. The proposed theoretical approach based on the thermodynamic model of SS-EOS is applied to understand the interaction of blowing agents with the polymer melt and one another (in the case of blend blowing agent). An in-depth study of the interaction of a blend of CO2 and DME with PS was conducted. Experimental volume swelling of the blend/PS mixture was measured and compared to the theoretical volume swelling obtained via ternary based SS-EOS, insuring the models validity. The effect of plasticization due to dissolution of DME on the solubility of CO2 in PS was then investigated by utilizing the aforementioned model. It was noted that the dissolution of DME increased the concentration of CO2 in PS and lowering the saturation pressure needed to dissolved a certain amount of CO2 in PS melt. The phenomenon of retrograde vitrification in PMMA induced due dissolution of CO2 was investigated in light of the thermodynamic properties resulting from the interaction of polymer and blowing agent. Solubility and volume swelling were measured in the pressure and temperature ranges promoting vitrification phenomenon, with relation being established between the thermodynamic properties and the vitrification process. Foaming of PMMA was conducted at various temperature values to investigate the application of this phenomenon.

Describing three-class task performance: three-class linear discriminant analysis and three-class ROC analysis

NASA Astrophysics Data System (ADS)

He, Xin; Frey, Eric C.

2007-03-01

Binary ROC analysis has solid decision-theoretic foundations and a close relationship to linear discriminant analysis (LDA). In particular, for the case of Gaussian equal covariance input data, the area under the ROC curve (AUC) value has a direct relationship to the Hotelling trace. Many attempts have been made to extend binary classification methods to multi-class. For example, Fukunaga extended binary LDA to obtain multi-class LDA, which uses the multi-class Hotelling trace as a figure-of-merit, and we have previously developed a three-class ROC analysis method. This work explores the relationship between conventional multi-class LDA and three-class ROC analysis. First, we developed a linear observer, the three-class Hotelling observer (3-HO). For Gaussian equal covariance data, the 3- HO provides equivalent performance to the three-class ideal observer and, under less strict conditions, maximizes the signal to noise ratio for classification of all pairs of the three classes simultaneously. The 3-HO templates are not the eigenvectors obtained from multi-class LDA. Second, we show that the three-class Hotelling trace, which is the figureof- merit in the conventional three-class extension of LDA, has significant limitations. Third, we demonstrate that, under certain conditions, there is a linear relationship between the eigenvectors obtained from multi-class LDA and 3-HO templates. We conclude that the 3-HO based on decision theory has advantages both in its decision theoretic background and in the usefulness of its figure-of-merit. Additionally, there exists the possibility of interpreting the two linear features extracted by the conventional extension of LDA from a decision theoretic point of view.

Measuring Rock-Fluid Adhesion Directly

NASA Astrophysics Data System (ADS)

Tadmor, R.

2017-12-01

We show how to measure directly solid-liquid adhesion. We consider the normal adhesion, the work adhesion, and the lateral adhesion. The technique at the center of the method is Centrifugal Adhesion Balance (CAB) which allows coordinated manipulation of normal and lateral forces. For example: 1. It allows to induce an increase in the normal force which pulls on a liquid drop while keeping zero lateral force. This method mimics a drop that is subjected to a gravitational force that is gradually increasing. 2. It allows to increase the lateral force at zero normal force, mimicking zero gravity. From this one can obtain additional solid-liquid interaction parameters. When performing work of adhesion measurements, the values obtained are independent of drop size and are in agreement with theoretical predictions.

Status of power generation experiments in the NASA Lewis closed cycle MHD facility

NASA Technical Reports Server (NTRS)

Sovie, R. J.; Nichols, L. D.

1971-01-01

The design and operation of the closed cycle MHD facility is discussed and results obtained in recent experiments are presented. The main components of the facility are a compressor, recuperative heat exchanger, heater, nozzle, MHD channel with 28 pairs of thoriated tungsten electrodes, cesium condenser, and an argon cooler. The facility has been operated at temperatures up to 2100 K with a cesium-seeded argon working fluid. At low magnetic field strengths, the open circuit voltage, Hall voltage and short circuit current obtained are 90, 69, and 47 percent of the theoretical equilibrium values, respectively. Comparison of this data with a wall and boundary layer leakage theory indicates that the generator has shorting paths in the Hall direction.

Comparison of the F2 Structure Function in Iron as Measured by Charged Lepton and Neutrino Probes

NASA Astrophysics Data System (ADS)

Kalantarians, Narbe; Christy, Eric; Keppel, Cynthia

2017-09-01

World data for the F2 structure function for Iron, as measured by multiple charged lepton and neutrino deep inelastic scattering experiments, are compared. Data obtained from charged lepton and neutrino scattering at larger values of x are in remarkably good agreement with a simple invocation of the 18/5 rule, while a discrepancy in the behavior of the data obtained from the different probes well beyond the data uncertainties is observed in the shadowing/anti-shadowing transition region where the Bjorken scaling variable x is less than 0.15. The data are compared to theoretical calculations. Details and results of the data comparison will be presented, along with future plans.

High-precision QCD at hadron colliders:electroweak gauge boson rapidity distributions at NNLO

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

Anastasiou, C.

2004-01-05

We compute the rapidity distributions of W and Z bosons produced at the Tevatron and the LHC through next-to-next-to leading order in QCD. Our results demonstrate remarkable stability with respect to variations of the factorization and renormalization scales for all values of rapidity accessible in current and future experiments. These processes are therefore ''gold-plated'': current theoretical knowledge yields QCD predictions accurate to better than one percent. These results strengthen the proposal to use $W$ and $Z$ production to determine parton-parton luminosities and constrain parton distribution functions at the LHC. For example, LHC data should easily be able to distinguish themore » central parton distribution fit obtained by MRST from that obtained by Alekhin.« less

Vibrational spectroscopic and quantum chemical calculations of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide.

PubMed

Chandran, Asha; Varghese, Hema Tresa; Mary, Y Sheena; Panicker, C Yohannan; Manojkumar, T K; Van Alsenoy, Christian; Rajendran, G

2012-02-15

FT-IR and FT-Raman spectra of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide were recorded and analyzed. The vibrational wavenumbers were computing at various levels of theory. The data obtained from theoretical calculations are used to assign vibrational bands obtained experimentally. The results indicate that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and structural parameters. The calculated first hyperpolarizability is comparable with reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound are in agreement with that of similar derivatives. Copyright © 2011 Elsevier B.V. All rights reserved.

Photoeffect cross sections of several rare-earth elements for 323-keV photons

NASA Astrophysics Data System (ADS)

Umesh, T. K.; Anasuya, S. J.; Shylaja Kumari, J.; Gowda, Channe; Gopinathan Nair, K. P.; Gowda, Ramakrishna

1992-02-01

Total-attenuation cross sections of the oxides of rare-earth elements such as La, Ce, Pr, Nd, Sm, Gd, Dy, Ho, and Er, and also NaNO3 and NaNO2 have been measured in a narrow-beam geometry setup at 323 keV. The total-attenuation cross section for oxygen was obtained as the difference in NaNO3 and NaNO2 cross sections. Using this, the total-attenuation cross sections of the individual lanthanides have been obtained with the aid of the mixture rule. From these, the photoeffect cross sections were derived by subtracting the scattering contribution. These values are found to agree well with Scofield's theoretical data [University of California Report No. UCRL 51326, 1973 (unpublished)].

Theoretical quasar emission-line ratios. VII - Energy-balance models for finite hydrogen slabs

NASA Technical Reports Server (NTRS)

Hubbard, E. N.; Puetter, R. C.

1985-01-01

The present energy balance calculations for finite, isobaric, hydrogen-slab quasar emission line clouds incorporate probabilistic radiative transfer (RT) in all lines and bound-free continua of a five-level continuum model hydrogen atom. Attention is given to the line ratios, line formation regions, level populations and model applicability results obtained. H lines and a variety of other considerations suggest the possibility of emission line cloud densities in excess of 10 to the 10th/cu cm. Lyman-beta/Lyman-alpha line ratios that are in agreement with observed values are obtained by the models. The observed Lyman/Balmer ratios can be achieved with clouds whose column depths are about 10 to the 22nd/sq cm.

True Density Prediction of Garlic Slices Dehydrated by Convection.

PubMed

López-Ortiz, Anabel; Rodríguez-Ramírez, Juan; Méndez-Lagunas, Lilia

2016-01-01

Physiochemical parameters with constant values are employed for the mass-heat transfer modeling of the air drying process. However, structural properties are not constant under drying conditions. Empirical, semi-theoretical, and theoretical models have been proposed to describe true density (ρp). These models only consider the ideal behavior and assume a linear relationship between ρp and moisture content (X); nevertheless, some materials exhibit a nonlinear behavior of ρp as a function of X with a tendency toward being concave-down. This comportment, which can be observed in garlic and carrots, has been difficult to model mathematically. This work proposes a semi-theoretical model for predicting ρp values, taking into account the concave-down comportment that occurs at the end of the drying process. The model includes the ρs dependency on external conditions (air drying temperature (Ta)), the inside temperature of the garlic slices (Ti ), and the moisture content (X) obtained from experimental data on the drying process. Calculations show that the dry solid density (ρs ) is not a linear function of Ta, X, and Ti . An empirical correlation for ρs is proposed as a function of Ti and X. The adjustment equation for Ti is proposed as a function of Ta and X. The proposed model for ρp was validated using experimental data on the sliced garlic and was compared with theoretical and empirical models that are available in the scientific literature. Deviation between the experimental and predicted data was determined. An explanation of the nonlinear behavior of ρs and ρp in the function of X, taking into account second-order phase changes, are then presented. © 2015 Institute of Food Technologists®

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.

How Massive Can Stars Be?

ERIC Educational Resources Information Center

Pinochet, Jorge; Van Sint Jan, Michael

2017-01-01

Theoretical assessment of the upper limit of a star's mass is a difficult problem which lies at the frontier of astrophysical research. In this article we develop a simple and plausible argument to estimate this value. The value at which we arrive is ~228 solar masses; well within the range of predicted accepted theoretical values. Towards the end…

Theoretical and experimental analyses to determine the effects of crystal orientation and grain size on the thermoelectric properties of oblique deposited bismuth telluride thin films

NASA Astrophysics Data System (ADS)

Morikawa, Satoshi; Satake, Yuji; Takashiri, Masayuki

2018-06-01

The effects of crystal orientation and grain size on the thermoelectric properties of Bi2Te3 thin films were investigated by conducting experimental and theoretical analyses. To vary the crystal orientation and grain size, we performed oblique deposition, followed by thermal annealing treatment. The crystal orientation decreased as the oblique angle was increased, while the grain size was not changed significantly. The thermoelectric properties were measured at room temperature. A theoretical analysis was performed using a first principles method based on density functional theory. Then the semi-classical Boltzmann transport equation was used in the relaxation time approximation, with the effect of grain size included. Furthermore, the effect of crystal orientation was included in the calculation based on a simple semi-experimental model. A maximum power factor of 11.6 µW/(cm·K2) was obtained at an oblique angle of 40°. The calculated thermoelectric properties were in very good agreement with the experimentally measured values.

Total cross section of furfural by electron impact: Experiment and theory.

PubMed

Traoré Dubuis, A; Verkhovtsev, A; Ellis-Gibbings, L; Krupa, K; Blanco, F; Jones, D B; Brunger, M J; García, G

2017-08-07

We present experimental total cross sections for electron scattering from furfural in the energy range from 10 to 1000 eV, as measured using a double electrostatic analyzer gas cell electron transmission experiment. These results are compared to theoretical data for furfural, as well as to experimental and theoretical values for the structurally similar molecules furan and tetrahydrofuran. The measured total cross section is in agreement with the theoretical results obtained by means of the independent-atom model with screening corrected additivity rule including interference method. In the region of higher electron energies, from 500 eV to 10 keV, the total electron scattering cross section is also estimated using a semi-empirical model based on the number of electrons and dipole polarizabilities of the molecular targets. Together with the recently measured differential and integral cross sections, and the furfural energy-loss spectra, the present total cross section data nearly complete the data set that is required for numerical simulation of low-energy electron processes in furfural, covering the range of projectile energies from a few electron volts up to 10 keV.

Total cross section of furfural by electron impact: Experiment and theory

NASA Astrophysics Data System (ADS)

Traoré Dubuis, A.; Verkhovtsev, A.; Ellis-Gibbings, L.; Krupa, K.; Blanco, F.; Jones, D. B.; Brunger, M. J.; García, G.

2017-08-01

We present experimental total cross sections for electron scattering from furfural in the energy range from 10 to 1000 eV, as measured using a double electrostatic analyzer gas cell electron transmission experiment. These results are compared to theoretical data for furfural, as well as to experimental and theoretical values for the structurally similar molecules furan and tetrahydrofuran. The measured total cross section is in agreement with the theoretical results obtained by means of the independent-atom model with screening corrected additivity rule including interference method. In the region of higher electron energies, from 500 eV to 10 keV, the total electron scattering cross section is also estimated using a semi-empirical model based on the number of electrons and dipole polarizabilities of the molecular targets. Together with the recently measured differential and integral cross sections, and the furfural energy-loss spectra, the present total cross section data nearly complete the data set that is required for numerical simulation of low-energy electron processes in furfural, covering the range of projectile energies from a few electron volts up to 10 keV.

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.

Viability of the matter bounce scenario in F(T) gravity and Loop Quantum Cosmology for general potentials

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

Haro, Jaume; Amorós, Jaume, E-mail: jaime.haro@upc.edu, E-mail: jaume.amoros@upc.edu

2014-12-01

We consider the matter bounce scenario in F(T) gravity and Loop Quantum Cosmology (LQC) for phenomenological potentials that at early times provide a nearly matter dominated Universe in the contracting phase, having a reheating mechanism in the expanding or contracting phase, i.e., being able to release the energy of the scalar field creating particles that thermalize in order to match with the hot Friedmann Universe, and finally at late times leading to the current cosmic acceleration. For these potentials, numerically solving the dynamical perturbation equations we have seen that, for the particular F(T) model that we will name teleparallel versionmore » of LQC, and whose modified Friedmann equation coincides with the corresponding one in holonomy corrected LQC when one deals with the flat Friedmann-Lemaître-Robertson-Walker (FLRW) geometry, the corresponding equations obtained from the well-know perturbed equations in F(T) gravity lead to theoretical results that fit well with current observational data. More precisely, in this teleparallel version of LQC there is a set of solutions which leads to theoretical results that match correctly with last BICEP2 data, and there is another set whose theoretical results fit well with Planck's experimental data. On the other hand, in the standard holonomy corrected LQC, using the perturbed equations obtained replacing the Ashtekar connection by a suitable sinus function and inserting some counter-terms in order to preserve the algebra of constrains, the theoretical value of the tensor/scalar ratio is smaller than in the teleparallel version, which means that there is always a set of solutions that matches with Planck's data, but for some potentials BICEP2 experimental results disfavours holonomy corrected LQC.« less

Fuel cells and the theory of metals.

NASA Technical Reports Server (NTRS)

Bocciarelli, C. V.

1972-01-01

Metal theory is used to study the role of metal catalysts in electrocatalysis, with particular reference to alkaline hydrogen-oxygen fuel cells. Use is made of a simple model, analogous to that used to interpret field emission in vacuum. Theoretical values for all the quantities in the Tafel equation are obtained in terms of bulk properties of the metal catalysts (such as free electron densities and Fermi level). The reasons why some processes are reversible (H-electrodes) and some irreversible (O-electrodes) are identified. Selection rules for desirable properties of catalytic materials are established.

A Study of Poisson's Ratio in the Yield Region

NASA Technical Reports Server (NTRS)

Gerard, George; Wildhorn, Sorrel

1952-01-01

In the yield region of the stress-strain curve the variation in Poisson's ratio from the elastic to the plastic value is most pronounced. This variation was studied experimentally by a systematic series of tests on several aluminum alloys. The tests were conducted under simple tensile and compressive loading along three orthogonal axes. A theoretical variation of Poisson's ratio for an orthotropic solid was obtained from dilatational considerations. The assumptions used in deriving the theory were examined by use of the test data and were found to be in reasonable agreement with experimental evidence.

Magnonic analog of relativistic Zitterbewegung in an antiferromagnetic spin chain

NASA Astrophysics Data System (ADS)

Wang, Weiwei; Gu, Chenjie; Zhou, Yan; Fangohr, Hans

2017-07-01

We theoretically investigate the spin-wave (magnon) excitations in a classical antiferromagnetic spin chain with easy-axis anisotropy. We obtain a Dirac-like equation by linearizing the Landau-Lifshitz-Gilbert equation in this antiferromagnetic system, in contrast to the ferromagnetic system in which a Schrödinger-type equation is derived. The Hamiltonian operator in the Dirac-like equation is a pseudo-Hermitian. We compute and demonstrate relativistic Zitterbewegung (trembling motion) in the antiferromagnetic spin chain by measuring the expectation values of the wave-packet position.

A study of cumulative fatigue damage in titanium 6Al-4V alloy

NASA Technical Reports Server (NTRS)

Jeelani, S.; Ghebremedhin, S.; Musial, M.

1986-01-01

Experimental data were obtained using titanium 6Al-4V alloy under stress ratios of -1, 0, and negative infinity. A study of cumulative fatigue damage using Miner's (1945) and Kramer's (1974) equations for stress ratios of -1 and 0 for low-high, low-high mixed, high-low, and high-low mixed stress sequences has revealed close agreement between the theoretical and experimental values of fatigue damage and fatigue life. Kramer's equation predicts less conservative and more realistic cumulative fatigue damage than does the popularly used Miner's rule.

Interatomic potential at small internuclear distances. A simple formula for the screening constant

NASA Astrophysics Data System (ADS)

Zinoviev, A. N.

2017-09-01

A simple formula for estimating the screening constant has been proposed. This formula fits well experimental data on the interaction potentials. Quantitative description of the experiment for the effect of electronic screening on the nuclear synthesis reaction cross-section for the D+-D system has been obtained. A conclusion has been made that the differences between the measured cross-sections and their theoretically predicted values, which take place in more complicated cases nuclear synthesis reactions, are not caused by uncertainties in the knowledge of potentials.

Kinematics of a vertical axis wind turbine with a variable pitch angle

NASA Astrophysics Data System (ADS)

Jakubowski, Mateusz; Starosta, Roman; Fritzkowski, Pawel

2018-01-01

A computational model for the kinematics of a vertical axis wind turbine (VAWT) is presented. A H-type rotor turbine with a controlled pitch angle is considered. The aim of this solution is to improve the VAWT productivity. The discussed method is related to a narrow computational branch based on the Blade Element Momentum theory (BEM theory). The paper can be regarded as a theoretical basis and an introduction to further studies with the application of BEM. The obtained torque values show the main advantage of using the variable pitch angle.

Thermally stimulated processes in samarium-modified lead titanate ferroelectric ceramics

NASA Astrophysics Data System (ADS)

Peláiz-Barranco, A.; García-Wong, A. C.; González-Abreu, Y.; Gagou, Y.; Saint-Grégoire, P.

2013-08-01

The thermally stimulated processes in a samarium-modified lead titanate ferroelectric system are analyzed from the thermally stimulated depolarization discharge current. The discharge due to the space charge injected during the poling process, the pyroelectric response and a conduction process related to oxygen vacancies are evaluated considering a theoretical decomposition by using a numerical method. The pyroelectric response is separated from other components to evaluate the polarization behavior and some pyroelectric parameters. High remanent polarization, pyroelectric coefficient and merit figure values are obtained at room temperature.

A Computer Code for a One-Dimensional Dynamic Model of the Mesosphere and Lower Thermosphere.

DTIC Science & Technology

1984-03-07

electron flux, both at energy 4 The ionization cross section is given by 9 u( ) = S(,W) dW (57) I 2. Nicolet, M., and Aikin, A.C. (1960) The formation of the... energy in ev, and P, y, P, and S are parameters obtained from the best fit of Eq. (58) to experimental and theoretical results. Table B22 lists the values...Chem. 47:1783-1793. .E.. .I 73) Rate constants of thermal energy binary ion-molecule rtactions (of zqeionomic interest, At. Data Nucl. Data Tables 12

The Influence of the Enhanced Vector Meson Sector on the Properties of the Matter of Neutron Stars

PubMed Central

Bednarek, Ilona; Manka, Ryszard; Pienkos, Monika

2014-01-01

This paper gives an overview of the model of a neutron star with non-zero strangeness constructed within the framework of the nonlinear realization of the chiral symmetry. The emphasis is put on the physical properties of the matter of a neutron star as well as on its internal structure. The obtained solution is particularly aimed at the problem of the construction of a theoretical model of a neutron star matter with hyperons that will give high value of the maximum mass. PMID:25188304

Fundamental bands of S(32)O2(16)

NASA Technical Reports Server (NTRS)

Fox, K.; Tejwani, G. D. T.; Corice, R. J., Jr.

1972-01-01

The infrared-active vibration-rotation fundamentals of sulfur dioxide were measured with moderately high spectral resolution. Quantum number assignments were made for spectral lines from J = O to 57, by comparison with theoretically computed spectra which include the effects of centrifugal distortion. The following values for the band centers were determined: nu sub 1 = 1151.65 + or - 0.10/cm, nu sub 2 = 517.75 + or - 0.10/cm, and nu sub 3 = 1362.00 + or - 0.10/cm. Intensities of the observed lines have also been computed. Dipole moment derivatives were obtained.

Analysis of the moisture diffusion transfer through fibrous porous membrane used for waterproof breathable fabrics

NASA Astrophysics Data System (ADS)

Zhu, Fanglong; Zhou, Yu; Liu, Suyan

2013-10-01

In this paper, we propose a new fractal model to determine the moisture effective diffusivity of porous membrane such as expanded polytetrafluorethylene membrane, by taking account of both parallel and perpendicular channels to diffusion flow direction. With the consideration of both the Knudsen and bulk diffusion effect, a relationship between micro-structural parameters and effective moisture diffusivity is deduced. The effective moisture diffusivities predicted by the present fractal model are compared with moisture diffusion experiment data and calculated values obtained from other theoretical models.

Viscosity studies of water based magnetite nanofluids

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

Anu, K.; Hemalatha, J.

2016-05-23

Magnetite nanofluids of various concentrations have been synthesized through co-precipitation method. The structural and topographical studies made with the X-Ray Diffractometer and Atomic Force Microscope are presented in this paper. The density and viscosity studies for the ferrofluids of various concentrations have been made at room temperature. The experimental viscosities are compared with theoretical values obtained from Einstein, Batchelor and Wang models. An attempt to modify the Rosensweig model is made and the modified Rosensweig equation is reported. In addition, new empirical correlation is also proposed for predicting viscosity of ferrofluid at various concentrations.

Checking the statistical theory of liquids by ultraacoustic measurements

NASA Technical Reports Server (NTRS)

Dima, V. N.

1974-01-01

The manner of theoretically obtaining radial distribution functions 9(r) for n-hexane as a function of temperature is described. With the aid of function g(r) the coefficient of dynamic viscosity and the coefficient of volumetric viscosity for temperatures ranging from 213 K to 273 K were calculated. With the aid of the two coefficients of viscosity the coefficient of absorption of ultrasounds in n-hexane referred to the square of the frequency was determined. The same values were measured experimentally. Comparison of theory with experiments resulted in satisfactory agreement.

Lattice Boltzmann method for weakly ionized isothermal plasmas

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

Li Huayu; Ki, Hyungson

2007-12-15

In this paper, a lattice Boltzmann method (LBM) for weakly ionized isothermal plasmas is presented by introducing a rescaling scheme for the Boltzmann transport equation. Without using this rescaling, we found that the nondimensional relaxation time used in the LBM is too large and the LBM does not produce physically realistic results. The developed model was applied to the electrostatic wave problem and the diffusion process of singly ionized helium plasmas with a 1-3% degree of ionization under an electric field. The obtained results agree well with theoretical values.

Higher-Order Binding Corrections to the Lamb Shift

NASA Astrophysics Data System (ADS)

Pachucki, K.

1993-08-01

In this work a new analytical method for calculating the one-loop self-energy correction to the Lamb shift is presented in detail. The technique relies on division into the low and the high energy parts. The low energy part is calculated using the multipole expansion and the high energy part is calculated by expanding the Dirac-Coulomb propagator in powers of the Coulomb field. The obtained results are in agreement with those previously known, but are more accurate. A new theoretical value of the Lamb shift is also given.

A study of the H2O absorption line shifts in the visible spectrum region due to air pressure

NASA Technical Reports Server (NTRS)

Grossmann, B. E.; Browell, E. V.; Bykov, A. D.; Kapitanov, V. A.; Korotchenko, E. A.

1990-01-01

Results of measured and calculated shift coefficients are presented for 170 absorption lines of H2O in five vibrational-rotational bands. The measurements have been carried out using highly sensitive laser spectrometers with a resolution of at least 0.01/cm; the calculations are based on the Anderson-Tsao-Curnutte-Frost method. Good agreement is obtained between the theoretical and experimental values of the shift coefficients of H2O lines due to N2, O2, and air pressure.

Measurement of the {sup 214}Po half-life by the DEVIS track setup

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

Belov, V. A.; Brakhman, E. V.; Zeldovich, O. Ya.

2013-04-15

Measurement of the {sup 214}Po half-life with the DEVIS track setup at the Institute of Theoretical and Experimental Physics (ITEP, Moscow) by means of a procedure based on determining lifetimes of individual nuclei is described. The value obtained for the {sup 214}Po half-life is 163.8 {+-} 3.0 Micro-Sign s. The possibility of reaching the accuracy of the measurements that is required for testing the statement that the decay of some nuclei has a nonexponential character and the source intensity necessary for this are discussed.

Numerical solution of the stochastic parabolic equation with the dependent operator coefficient

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

Ashyralyev, Allaberen; Department of Mathematics, ITTU, Ashgabat; Okur, Ulker

2015-09-18

In the present paper, a single step implicit difference scheme for the numerical solution of the stochastic parabolic equation with the dependent operator coefficient is presented. Theorem on convergence estimates for the solution of this difference scheme is established. In applications, this abstract result permits us to obtain the convergence estimates for the solution of difference schemes for the numerical solution of initial boundary value problems for parabolic equations. The theoretical statements for the solution of this difference scheme are supported by the results of numerical experiments.

Development and evaluation of a high-performance liquid chromatography/isotope ratio mass spectrometry methodology for delta13C analyses of amino sugars in soil.

PubMed

Bodé, Samuel; Denef, Karolien; Boeckx, Pascal

2009-08-30

Amino sugars have been used as biomarkers to assess the relative contribution of dead microbial biomass of different functional groups of microorganisms to soil carbon pools. However, little is known about the dynamics of these compounds in soil. The isotopic composition of individual amino sugars can be used as a tool to determine the turnover of these compounds. Methods to determine the delta(13)C of amino sugars using gas chromatography/combustion/isotope ratio mass spectrometry (GC/C/IRMS) have been proposed in literature. However, due to derivatization, the uncertainty on the obtained delta(13)C is too high to be used for natural abundance studies. Therefore, a new high-performance liquid chromatography/isotope ratio mass spectrometry (HPLC/IRMS) methodology, with increased accuracy and precision, has been developed. The repeatability on the obtained delta(13)C values when pure amino sugars were analyzed were not significantly concentration-dependent as long as the injected amount was higher than 1.5 nmol. The delta(13)C value of the same amino sugar spiked to a soil deviated by only 0.3 per thousand from the theoretical value. 2009 John Wiley & Sons, Ltd.

Revisiting Wiedemann-Franz law through Boltzmann transport equations and ab-initio density functional theory

NASA Astrophysics Data System (ADS)

Nag, Abhinav; Kumari, Anuja; Kumar, Jagdish

2018-05-01

We have investigated structural, electronic and transport properties of the alkali metals using ab-initio density functional theory. The electron energy dispersions are found parabolic free electron like which is expected for alkali metals. The lattice constants for all the studied metals are also in good agreement within 98% with experiments. We have further computed their transport properties using semi-classical Boltzmann transport equations with special focus on electrical and thermal conductivity. Our objective was to obtain Wiedemann-Franz law and hence Lorenz number. The motivation to do these calculations is to see that how the incorporation of different interactions such as electron-lattice, electron-electron interaction affect the Wiedeman-Franz law. By solving Boltzmann transport equations, we have obtained electrical conductivity (σ/τ) and thermal conductivity (κ0 /τ) at different temperatures and then calculated Lorenz number using L = κ0 /(σT). The obtained value of Lorenz number has been found to match with value derived for free electron Fermi gas 2.44× 10-8 WΩK-2. Our results prove that the Wiedemann-Franz law as derived for free electron gas does not change much for alkali metals, even when one incorporates interaction of electrons with atomic nuclei and other electrons. However, at lower temperatures, the Lorenz number, was found to be deviating from its theoretical value.

Significance of third-order elasticity for determination of the pressure coefficient of the light emission in strained quantum wells

NASA Astrophysics Data System (ADS)

Łepkowski, S. P.

2008-10-01

We investigate the contribution arising from third-order elasticity to the pressure coefficient of the light emission (dEE/dP) in strained zinc-blende InGaAs/GaAs and InGaN/GaN quantum wells (QWs) grown in a (001) direction. In the framework of the third-order elasticity theory, we develop a model of pressure tuning of strains in these structures, which is then used to determine the coefficient dEE/dP . In the calculations of dEE/dP , we use a consistent set of the second- and third-order elastic constants which has been obtained from ab initio calculations. Our results indicate that the usage of third-order elasticity leads to significant reduction in dEE/dP in strained (001)-oriented InGaAs/GaAs and InGaN/GaN QWs, in comparison to the values of dEE/dP obtained by using the linear theory of elasticity. In the case of InGaAs/GaAs QWs, the values of dEE/dP calculated using third-order elasticity are in reasonable agreement with experimental data. For InGaN/GaN QWs, better agreement between theoretical and experimental values of dEE/dP is obtained when instead of third-order elasticity, pressure dependence of the second-order elastic constants is taken into account.

New Modelling of Localized Necking in Sheet Metal Stretching

NASA Astrophysics Data System (ADS)

Bressan, José Divo

2011-01-01

Present work examines a new mathematical model to predict the onset of localized necking in the industrial processes of sheet metal forming such as biaxial stretching. Sheet metal formability is usually assessed experimentally by testing such as the Nakajima test to obtain the Forming Limit Curve, FLC, which is an essential material parameter necessary to numerical simulations by FEM. The Forming Limit Diagram or "Forming Principal Strain Map" shows the experimental FLC which is the plot of principal true strains in the sheet metal surface, ɛ1 and ɛ2, occurring at critical points obtained in laboratory formability tests or in the fabrication process. Two types of undesirable rupture mechanisms can occur in sheet metal forming products: localized necking and shear induced fracture. Therefore, two kinds of limit strain curves can be plotted: the local necking limit curve FLC-N and the shear fracture limit curve FLC-S. Localized necking is theoretically anticipated to initiate at a thickness defect ƒin = hib/hia inside the grooved sheet thickness hia, but only at the instability point of maximum load. The inception of grooving on the sheet surface evolves from instability point to localized necking and final rupture, during further sheet metal straining. Work hardening law is defined for a strain and strain rate material by the effective stress σ¯ = σo(1+βɛ¯)n???ɛM. The average experimental hardening law curve for tensile tests at 0°, 45° and 90°, assuming isotropic plasticity, was used to analyze the plasticity behavior during the biaxial stretching of sheet metals. Theoretical predicted curves of local necking limits are plotted in the positive quadrant of FPSM for different defect values ƒin and plasticity parameters. Limit strains are obtained from a software developed by the author. Some experimental results of forming limit curve obtained from experiments for IF steel sheets are compared with the theoretical predicted curves: the correlation is good.

Classical symmetric fourth degree potential systems in probabilistic evolution theoretical perspective: Most facilitative conicalization and squarification of telescope matrices

NASA Astrophysics Data System (ADS)

Gözükırmızı, Coşar; Kırkın, Melike Ebru

2017-01-01

Probabilistic evolution theory (PREVTH) provides a powerful framework for the solution of initial value problems of explicit ordinary differential equation sets with second degree multinomial right hand side functions. The use of the recursion between squarified telescope matrices provides the opportunity to obtain accurate results without much effort. Convergence may be considered as one of the drawbacks of PREVTH. It is related to many factors: the initial values and the coefficients in the right hand side functions are the most apparent ones. If a space extension is utilized before PREVTH, the convergence of PREVTH may also be affected by how the space extension is performed. There are works about implementations related to probabilistic evolution and how to improve the convergence by methods like analytic continuation. These works were written before squarification was introduced. Since recursion between squarified telescope matrices has given us the opportunity to obtain results corresponding to relatively higher truncation levels, it is important to obtain and analyze results related to certain problems in different areas of engineering. This manuscript may be considered to be in a series of papers and conference proceedings which serves for this purpose.

Some remarks on nonminimal coupling of the inflaton

NASA Astrophysics Data System (ADS)

Mahajan, Namit

2014-08-01

The nonminimal coupling of the inflaton is known to alleviate the smallness of the quartic coupling λ in the chaotic inflation with ϕ4 potential. A large ξ is required to obtain the cosmic microwave background (CMB) power spectrum while a small value 1/6 seems to be preferred from spectral index. There are issues related to conformal transformations, choice of frame and natural value(s) of ξ for a given potential. We revisit some of these issues and invoke field theoretic arguments (which exist in different context and have not been employed previously in the context of inflation) in order to address the same. A rather strong and general conclusion reached, based on the requirements of renormalizability and finiteness of specific matrix elements in a quantum theory, is that it is generically not possible to eliminate the nonminimal coupling by going from the Jordan to the Einstein frame via conformal transformations. We also comment on Higgs inflation.

Enhanced thermoelectric performance of defected silicene nanoribbons

NASA Astrophysics Data System (ADS)

Zhao, W.; Guo, Z. X.; Zhang, Y.; Ding, J. W.; Zheng, X. J.

2016-02-01

Based on non-equilibrium Green's function method, we investigate the thermoelectric performance for both zigzag (ZSiNRs) and armchair (ASiNRs) silicene nanoribbons with central or edge defects. For perfect silicene nanoribbons (SiNRs), it is shown that with its width increasing, the maximum of ZT values (ZTM) decreases monotonously while the phononic thermal conductance increases linearly. For various types of edges and defects, with increasing defect numbers in longitudinal direction, ZTM increases monotonously while the phononic thermal conductance decreases. Comparing with ZSiNRs, defected ASiNRs possess higher thermoelectric performance due to higher Seebeck coefficient and lower thermal conductance. In particular, about 2.5 times enhancement to ZT values is obtained in ASiNRs with edge defects. Our theoretical simulations indicate that by controlling the type and number of defects, ZT values of SiNRs could be enhanced greatly which suggests their very appealing thermoelectric applications.

Strategy for determination of LOD and LOQ values--some basic aspects.

PubMed

Uhrovčík, Jozef

2014-02-01

The paper is devoted to the evaluation of limit of detection (LOD) and limit of quantification (LOQ) values in concentration domain by using 4 different approaches; namely 3σ and 10σ approaches, ULA2 approach, PBA approach and MDL approach. Brief theoretical analyses of all above mentioned approaches are given together with directions for their practical use. Calculations and correct calibration design are exemplified by using of electrothermal atomic absorption spectrometry for determination of lead in drinking water sample. These validation parameters reached 1.6 μg L(-1) (LOD) and 5.4 μg L(-1) (LOQ) by using 3σ and 10σ approaches. For obtaining relevant values of analyte concentration the influence of calibration design and measurement methodology were examined. The most preferred technique has proven to be a method of preconcentration of the analyte on the surface of the graphite cuvette (boost cycle). © 2013 Elsevier B.V. All rights reserved.

Extrinsic local regression on manifold-valued data

PubMed Central

Lin, Lizhen; St Thomas, Brian; Zhu, Hongtu; Dunson, David B.

2017-01-01

We propose an extrinsic regression framework for modeling data with manifold valued responses and Euclidean predictors. Regression with manifold responses has wide applications in shape analysis, neuroscience, medical imaging and many other areas. Our approach embeds the manifold where the responses lie onto a higher dimensional Euclidean space, obtains a local regression estimate in that space, and then projects this estimate back onto the image of the manifold. Outside the regression setting both intrinsic and extrinsic approaches have been proposed for modeling i.i.d manifold-valued data. However, to our knowledge our work is the first to take an extrinsic approach to the regression problem. The proposed extrinsic regression framework is general, computationally efficient and theoretically appealing. Asymptotic distributions and convergence rates of the extrinsic regression estimates are derived and a large class of examples are considered indicating the wide applicability of our approach. PMID:29225385

A simple model to predict the biodiesel blend density as simultaneous function of blend percent and temperature.

PubMed

Gaonkar, Narayan; Vaidya, R G

2016-05-01

A simple method to estimate the density of biodiesel blend as simultaneous function of temperature and volume percent of biodiesel is proposed. Employing the Kay's mixing rule, we developed a model and investigated theoretically the density of different vegetable oil biodiesel blends as a simultaneous function of temperature and volume percent of biodiesel. Key advantage of the proposed model is that it requires only a single set of density values of components of biodiesel blends at any two different temperatures. We notice that the density of blend linearly decreases with increase in temperature and increases with increase in volume percent of the biodiesel. The lower values of standard estimate of error (SEE = 0.0003-0.0022) and absolute average deviation (AAD = 0.03-0.15 %) obtained using the proposed model indicate the predictive capability. The predicted values found good agreement with the recent available experimental data.

A comment on measuring the Hurst exponent of financial time series

NASA Astrophysics Data System (ADS)

Couillard, Michel; Davison, Matt

2005-03-01

A fundamental hypothesis of quantitative finance is that stock price variations are independent and can be modeled using Brownian motion. In recent years, it was proposed to use rescaled range analysis and its characteristic value, the Hurst exponent, to test for independence in financial time series. Theoretically, independent time series should be characterized by a Hurst exponent of 1/2. However, finite Brownian motion data sets will always give a value of the Hurst exponent larger than 1/2 and without an appropriate statistical test such a value can mistakenly be interpreted as evidence of long term memory. We obtain a more precise statistical significance test for the Hurst exponent and apply it to real financial data sets. Our empirical analysis shows no long-term memory in some financial returns, suggesting that Brownian motion cannot be rejected as a model for price dynamics.

Recommendations from Friends Anytime and Anywhere: Toward a Model of Contextual Offer and Consumption Values

PubMed Central

Shen, Xiao-Liang; Wang, Nan

2013-01-01

Abstract The ubiquity and portability of mobile devices provide additional opportunities for information retrieval. People can easily access mobile applications anytime and anywhere when they need to acquire specific context-aware recommendations (contextual offer) from their friends. This study, thus, represents an initial attempt to understand users' acceptance of a mobile-based social reviews platform, where recommendations from friends can be obtained with mobile devices. Based on the consumption value theory, a theoretical model is proposed and empirically examined using survey data from 218 mobile users. The findings demonstrate that contextual offers based on users' profiles, access time, and geographic positions significantly predict their value perceptions (utilitarian, hedonic, and social), which, in turn, affect their intention to use a mobile social reviews platform. This study is also believed to provide some useful insights to both research and practice. PMID:23530548

Anomalous electrical conductivity of nanoscale colloidal suspensions.

PubMed

Chakraborty, Suman; Padhy, Sourav

2008-10-28

The electrical conductivity of colloidal suspensions containing nanoscale conducting particles is nontrivially related to the particle volume fraction and the electrical double layer thickness. Classical electrochemical models, however, tend to grossly overpredict the pertinent effective electrical conductivity values, as compared to those obtained under experimental conditions. We attempt to address this discrepancy by appealing to the complex interconnection between the aggregation kinetics of the nanoscale particles and the electrodynamics within the double layer. In particular, we model the consequent alterations in the effective electrophoretic mobility values of the suspension by addressing the fundamentals of agglomeration-deagglomeration mechanisms through the pertinent variations in the effective particulate dimensions, solid fractions, as well as the equivalent suspension viscosity. The consequent alterations in the electrical conductivity values provide a substantially improved prediction of the corresponding experimental findings and explain the apparent anomalous behavior predicted by the classical theoretical postulates.

Discussion about the use of the volume specific surface area (VSSA) as a criterion to identify nanomaterials according to the EU definition. Part two: experimental approach.

PubMed

Lecloux, André J; Atluri, Rambabu; Kolen'ko, Yury V; Deepak, Francis Leonard

2017-10-12

The first part of this study was dedicated to the modelling of the influence of particle shape, porosity and particle size distribution on the volume specific surface area (VSSA) values in order to check the applicability of this concept to the identification of nanomaterials according to the European Commission Recommendation. In this second part, experimental VSSA values are obtained for various samples from nitrogen adsorption isotherms and these values were used as a screening tool to identify and classify nanomaterials. These identification results are compared to the identification based on the 50% of particles with a size below 100 nm criterion applied to the experimental particle size distributions obtained by analysis of electron microscopy images on the same materials. It is concluded that the experimental VSSA values are able to identify nanomaterials, without false negative identification, if they have a mono-modal particle size, if the adsorption data cover the relative pressure range from 0.001 to 0.65 and if a simple, qualitative image of the particles by transmission or scanning electron microscopy is available to define their shape. The experimental conditions to obtain reliable adsorption data as well as the way to analyze the adsorption isotherms are described and discussed in some detail in order to help the reader in using the experimental VSSA criterion. To obtain the experimental VSSA values, the BET surface area can be used for non-porous particles, but for porous, nanostructured or coated nanoparticles, only the external surface of the particles, obtained by a modified t-plot approach, should be considered to determine the experimental VSSA and to avoid false positive identification of nanomaterials, only the external surface area being related to the particle size. Finally, the availability of experimental VSSA values together with particle size distributions obtained by electron microscopy gave the opportunity to check the representativeness of the two models described in the first part of this study. They were also used to calculate the VSSA values and these calculated values were compared to the experimental results. For narrow particle size distributions, both models give similar VSSA values quite comparable to the experimental ones. But when the particle size distribution broadens or is of multi-bimodal shape, as theoretically predicted, one model leads to VSSA values higher than the experimental ones while the other most often leads to VSSA values lower than the experimental ones. The experimental VSSA approach then appears as a reliable, simple screening tool to identify nano and non-nano-materials. The modelling approach cannot be used as a formal identification tool but could be useful to screen for potential effects of shape, polydispersity and size, for example to compare various possible nanoforms.

Theoretical predictions of the changes in the irradiance and color of light beams traveling in sugared water caused by optical rotation phenomena, and their possible applications for educational purposes

NASA Astrophysics Data System (ADS)

Tokumitsu, S.; Hasegawa, M.

2018-05-01

The coloring phenomena caused by optical rotation of polarized light beams in sugared water can be an appropriate subject for use as an educational tool. In this paper, such coloring phenomena are studied in terms of theory, and the results are compared with experimental results. First, polarized laser beams in red, blue, or green were allowed to travel in sugared water of certain concentrations, and changes in the irradiance of the beams were measured while changing the distance between a pair of polarizing plates arranged in the sugared water. The angle of rotation was then determined for each color. An equation was established for predicting a theoretical value of the angle of rotation for laser beams of specific colors (wavelengths) traveling in sugared water of specific concentrations. The predicted results from the equation exhibited satisfactory agreement with the experimental values obtained from the measurements. In addition, changes in the irradiance of traveling laser beams, as well as the changes in colors observable for white light beams, were also predicted, resulting in good agreement with the observed results.

Verifying the body tide at the Canary Islands using tidal gravimetry observations

NASA Astrophysics Data System (ADS)

Arnoso, J.; Benavent, M.; Bos, M. S.; Montesinos, F. G.; Vieira, R.

2011-05-01

Gravity tide records from El Hierro, Tenerife and Lanzarote Islands (Canarian Archipelago) have been analyzed and compared to the theoretical body tide model (DDW) of Dehant el al. (1999). The use of more stringent criterion of tidal analysis using VAV program allowed us to reduce the error bars by a factor of two of the gravimetric factors at Tenerife and Lanzarote compared with previous published values. Also, the calibration values have been revisited at those sites. Precise ocean tide loading (OTL) corrections based on up-to-date global ocean models and improved regional ocean model have been obtained for the main tidal harmonics O 1, K 1, M 2, S 2. We also point out the importance of using the most accurate coastline definition for OTL calculations in the Canaries. The remaining observational errors depend on the accuracy of the calibration of the gravimeters and/or on the length of the observed data series. Finally, the comparison of the tidal observations with the theoretical body tide models has been done with an accuracy level of 0.1% at El Hierro, 0.4% at Tenerife and 0.5% at Lanzarote.

Synthesis, microwave spectrum, and dipole moment of allenylisocyanide (H2C═C═CHNC), a compound of potential astrochemical interest.

PubMed

Møllendal, Harald; Samdal, Svein; Matrane, Abdellatif; Guillemin, Jean-Claude

2011-07-14

An improved synthesis of a compound of potential astrochemical interest, allenylisocyanide (H(2)C═C═CHNC), is reported together with its microwave spectrum, which has been investigated in the 8-120 GHz spectral range to facilitate a potential identification in interstellar space. The spectra of the ground vibrational state and of five vibrationally excited states belonging to three different vibrational modes have been assigned for the parent species. A total of 658 transitions with a maximum value of J = 71 were assigned for the ground state and accurate values obtained for the rotational and quartic centrifugal distortion constants. The spectra of five heavy-atom ((13)C and (15)N) isotopologues were also assigned. The dipole moment was determined to be μ(a) = 11.93(16) × 10(-30) C m, μ(b) = 4.393(44) × 10(-30) C m, and μ(tot) = 12.71(16) × 10(-30) C m. The spectroscopic work has been augmented by theoretical calculations at the CCSD/cc-pVTZ and B3LYP/cc-pVTZ levels of theory. The theoretical calculations are generally in good agreement with the experimental results.

Structural investigation, spectroscopic and energy level studies of Schiff base: 2-[(3‧-N-salicylidenephenyl)benzimidazole] using experimental and DFT methods

NASA Astrophysics Data System (ADS)

Suman, G. R.; Bubbly, S. G.; Gudennavar, S. B.; Muthu, S.; Roopashree, B.; Gayatri, V.; Nanje Gowda, N. M.

2017-07-01

The Schiff base 2-[(3‧-N-salicylidenephenyl)benzimidazole] (Spbzl) was characterized by FT-Raman, 1H NMR, 13C NMR and single crystal X-ray diffraction technique. Crystallographic studies reveal the presence of two water molecules in the asymmetry unit which aid the intermolecular hydrogen bonding with imidazole ring, and the trans-conformation of the azomethine bond. Theoretical computations conducted using density functional theory (DFT) analysis support the experimental facts. Energy levels estimated by DFT studies are in good agreement with the values obtained from cyclic voltammetry technique. Frontier molecular orbital analysis shows that charge transfer has taken place from donor to acceptor moiety, which is also supported by the high hyperpolarizability values in both gaseous and solution phases, indicating high charge transfer capability of the molecule. A comparative theoretical study of Spbzl with derivative 4-((3-(1H-benzimidazol-2-yl)phenylimino)methyl)-3-hydroxybenzoic acid (Pbzlb) having an added anchor group COOH substituted at para position in the acceptor ring has been made. The result shows the feasibility of charge transfer to the semiconductor surface in dye sensitized solar cell (DSSC) applications for Pbzlb.

Donor/acceptor coupling in mixed-valent dinuclear iron polypyridyl complexes: experimental and theoretical considerations

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

Elliott, C.M.; Derr, D.L.; Ferrere, S.

1996-06-05

Coupling between donor and acceptor orbitals for optically-induced intervalence electron transfer processes has been considered for a series of rigid mixed-valent dinuclear tris(2,2`-bipyridine)iron complexes. Each of the four complexes considered ontains three saturated bridges which link the two tris(2,2`-bipyridine)iron moieties. The bridging linkages are -CH{sub 2}CH{sub 2}-, -CH{sub 2}CH{sub 2}CH{sub 2}-, -CH{sub 2}OCH{sub 2}-. Despite differences in the composition of the bridges X-ray diffraction and/or molecular dynamics calculations show that the metal-metal separation and relative bipyridine orientations among all four complexes are nearly identical. Consequently, the only factor which differs significantly among these complexes and which might affect the donor-acceptormore » coupling in the mixed-valent forms is their connectivity. Theses complexes thus provide a unique opportunity to focus on potential superexchange coupling in the absence of ambiguities introduced by other structural and energetic considerations. Theories developed by Mulliken and Hush have been applied to intervalence charge-transfer transitions in order to obtain values of the coupling matrix elements, H{sub 12}. Configuration interaction calculations were also carried out for each of the [Fe{sub 2}(L){sub 3}]{sub 5+} complexes to provide theoretical values of H{sub 12} and the effective donor/acceptor separation distances (r{sub DA}). Experimental and theoretical results for H{sub 12} are in excellent agreement. 31 refs., 3 figs., 4 tabs.« less

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.

Riemannian theory of Hamiltonian chaos and Lyapunov exponents

NASA Astrophysics Data System (ADS)

Casetti, Lapo; Clementi, Cecilia; Pettini, Marco

1996-12-01

A nonvanishing Lyapunov exponent λ1 provides the very definition of deterministic chaos in the solutions of a dynamical system; however, no theoretical mean of predicting its value exists. This paper copes with the problem of analytically computing the largest Lyapunov exponent λ1 for many degrees of freedom Hamiltonian systems as a function of ɛ=E/N, the energy per degree of freedom. The functional dependence λ1(ɛ) is of great interest because, among other reasons, it detects the existence of weakly and strongly chaotic regimes. This aim, the analytic computation of λ1(ɛ), is successfully reached within a theoretical framework that makes use of a geometrization of Newtonian dynamics in the language of Riemannian differential geometry. An alternative point of view about the origin of chaos in these systems is obtained independently of the standard explanation based on homoclinic intersections. Dynamical instability (chaos) is here related to curvature fluctuations of the manifolds whose geodesics are natural motions and is described by means of the Jacobi-Levi-Civita equation (JLCE) for geodesic spread. In this paper it is shown how to derive from the JLCE an effective stability equation. Under general conditions, this effective equation formally describes a stochastic oscillator; an analytic formula for the instability growth rate of its solutions is worked out and applied to the Fermi-Pasta-Ulam β model and to a chain of coupled rotators. Excellent agreement is found between the theoretical prediction and numeric values of λ1(ɛ) for both models.

Caracterizacion y optimizacion electroquimica de dispositivos electrocromicos duales basados en polimeros conductores

NASA Astrophysics Data System (ADS)

Padilla Martinez, Javier

The aim of this thesis is to emphasize the existing relations between electrochemical processes, or electrochemical magnitudes, and colour changes. The work is focused on two aspects: individual spectroelectrochemical characterization of the constituent materials followed by an electrochemical and optical study of the performance of the dual system constructed with those materials. The objective is the optimization of both electrochemical and optical processes in dual conducting polymer systems, obtaining experimental methodologies able to characterize, predict, and finally design optimal dual electrochromic devices. The first part of the study is focused on the development of the proper methodology to obtain an optical characterization of any electrochromic material as a function of its electrochemical properties. Materials used were poly((3,4-ethylenedioxy)thiophene) (PEDOT) and poly-(3,6-bis(2-(3,4-ethylenedioxy)thienyl)-N-methylcarbazole) (PBEDOT-NMCz). PEDOT films are coloured under reduction, while PBEDOT-NMCz are coloured under oxidation, showing complementary colouration, and so they can be used to construct a dual electrochromic device. Based on the obtained experimental results, a theoretical study was undertaken to establish the optical responses of a system comprising several electrochromic layers. The theoretically obtained relations were experimentally proved. Relations obtained allow the prediction of the maximum contrast configuration for a dual system, as a function of the individual electrochemical properties of each constituent material. The system studied was PEDOT/PBEDOT-NMCz. The third chapter deals with the proposal and development of a new experimental methodology able to register the individual oxidation states of each electrode during operation of a dual device, obtaining then direct information about device performance. This methodology allows the study of the influence of different physical and chemical variables, like ratio of redox charge between both constituent films, applied potential to the device and initial oxidation state of the constituent polymer films, on the device performance. The final objective of this work is the construction of electrochromic devices that can be use in real applications out of research or academic contexts. It is necessary then, for safety purposes, to use solid electrolytes in the cell. For final applications it is also required to construct devices of appropriate dimensions. In the fourth chapter, the construction and study of large dimensions and solid state devices for the system PEDOT/PBEDOT-NMCz was carried out. The information obtained in previous sections was used to determine maximum contrast combinations. Problems related to electrodeposition of conducting polymers on large surfaces (around 30 cm2) are discussed, together with the optimization of switching speeds when a solid electrolyte is used. Finally the ability to tune colour states and retain them in the absence of an external potential applied was studied and discussed. The last section deals with the study of two new cathodically colouring polymers, poly(3-(Biphenyl-4-ylmethoxymethyl)-3,4-dihydro-2H-thieno(3,4-b)-(1,2)dioxepine) (BPMOM-ProDOT) and poly-dibenzylProDOT (PDiBz-ProDOT), which have been reported to show larger contrasts than PEDOT. For this reason, dual cells were constructed and checked by combination of these two polymers with PBEDOT-NMCz. The methodology previously developed and used to characterize PEDOT and PBEDOT-NMCz was applied to these polymers. The developed theoretical equations were used to determine the maximum contrast for both systems. Finally, the use of standard optical magnitudes as photopic values is emphasized. Photopic values are standardized by the Commission Internationale de l'Eclairage (CIE), and correspond to real sensations perceived by the human eye, whose sensitivity is different for each wavelength. In this sense the use of photopic values, instead of values corresponding to a single wavelength, is encouraged. (Abstract shortened by UMI.)

Fully differential cross sections for Li2+-impact ionization of Li(2s) and Li(2p)

NASA Astrophysics Data System (ADS)

Ghorbani, Omid; Ghanbari-Adivi, Ebrahim; Fabian Ciappina, Marcelo

2018-05-01

A semiclassical impact parameter version of the continuum distorted wave-Eikonal initial state theory is developed to study the differential ionization of Li atoms in collisions with Li2+ ions. Both post and prior forms of the transition amplitude are considered. The fully differential cross sections are calculated for the lithium targets in their ground and their first excited states and for the projectile ions at 16 MeV impact energy. The role of the inter-nuclear interaction as well as the significance of the post-prior discrepancy in the ejected electron spectra are investigated. The obtained results for ejection of the electron into the azimuthal plane are compared with the recent measurements and with their corresponding values obtained using a fully quantum mechanical version of the theory. In most of the cases, the consistency of the present approach with the experimental and the quantum theoretical data is reasonable. However, for 2p-state ionization, in the cases where no experimental data exist, there is a considerable difference between the two theoretical approaches. This difference is questionable and further experiments are needed to judge which theory makes a more accurate description of the collision dynamics.

A Comparison of Analytical and Experimental Data for a Magnetic Actuator

NASA Technical Reports Server (NTRS)

Groom, Nelson J.; Bloodgood, V. Dale, Jr.

2000-01-01

Theoretical and experimental force-displacement and force-current data are compared for two configurations of a simple horseshoe, or bipolar, magnetic actuator. One configuration utilizes permanent magnet wafers to provide a bias flux and the other configuration has no source of bias flux. The theoretical data are obtained from two analytical models of each configuration. One is an ideal analytical model which is developed under the following assumptions: (1) zero fringing and leakage flux, (2) zero actuator coil mmf loss, and (3) infinite permeability of the actuator core and suspended element flux return path. The other analytical model, called the extended model, is developed by adding loss and leakage factors to the ideal model. The values of the loss and leakage factors are calculated from experimental data. The experimental data are obtained from a magnetic actuator test fixture, which is described in detail. Results indicate that the ideal models for both configurations do not match the experimental data very well. However, except for the range around zero force, the extended models produce a good match. The best match is produced by the extended model of the configuration with permanent magnet flux bias.

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.

Near-magnetopause magnetosheath in 3D gasdynamic module of the numerical magnetosheath-magnetosphere model

NASA Astrophysics Data System (ADS)

Dobreva, P. S.; Kartalev, M. D.; Borodkova, N. L.; Zastenker, G. N.

2016-07-01

This paper describes an approach to a theoretical interpretation of Interball-1 satellite measurements data in two cases of the satellite's crossings of the magnetosheath. An interpretation is made of both the measured crossings of the magnetosheath boundaries and the behavior of the registered plasma parameters. In our case, it is the value of the ion flux along the spacecraft trajectory. The magnetosheath-magnetosphere model, developed at the Institute of Mechanics, Sofia, Bulgaria, is used as a theoretical basis. It describes the interaction between the solar wind and the Earth's magnetosphere in a simplified gas-dynamic approximation. A characteristic feature of the model is that it allows for the self-consistent description of the magnetosheath boundaries - the bow shock (BS) and the magnetopause (MP). The three-dimensional picture of the magnetosheath fluid flow is also obtained as part of the solution. The magnetosheath characteristics thus obtained are in correspondence with a given momentary state of the interplanetary medium, defined on the basis of WIND satellite data (appropriately shifted by time). The results are discussed in the context of advantages and limitations of using the gas-dynamic model for the interpretation of magnetosheath plasma measurements in the near-magnetopause magnetosheath.

MIP models for connected facility location: A theoretical and computational study☆

PubMed Central

Gollowitzer, Stefan; Ljubić, Ivana

2011-01-01

This article comprises the first theoretical and computational study on mixed integer programming (MIP) models for the connected facility location problem (ConFL). ConFL combines facility location and Steiner trees: given a set of customers, a set of potential facility locations and some inter-connection nodes, ConFL searches for the minimum-cost way of assigning each customer to exactly one open facility, and connecting the open facilities via a Steiner tree. The costs needed for building the Steiner tree, facility opening costs and the assignment costs need to be minimized. We model ConFL using seven compact and three mixed integer programming formulations of exponential size. We also show how to transform ConFL into the Steiner arborescence problem. A full hierarchy between the models is provided. For two exponential size models we develop a branch-and-cut algorithm. An extensive computational study is based on two benchmark sets of randomly generated instances with up to 1300 nodes and 115,000 edges. We empirically compare the presented models with respect to the quality of obtained bounds and the corresponding running time. We report optimal values for all but 16 instances for which the obtained gaps are below 0.6%. PMID:25009366

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

Herraiz, Joaquin Lopez

Experimental coincidence cross section and transverse-longitudinal asymmetry ATL have been obtained for the quasielastic (e,e'p) reaction in 16O, 12C, and {sup 208}Pb in constant q-ω kinematics in the missing momentum range -350 < p miss < 350 MeV/c. In these experiments, performed in experimental Hall A of the Thomas Jefferson National Accelerator Facility (JLAB), the beam energy and the momentum and angle of the scattered electrons were kept fixed, while the angle between the proton momentum and the momentum transfer q was varied in order to map out the missing momentum distribution. The experimental cross section and A TL asymmetrymore » have been compared with Monte Carlo simulations based on Distorted Wave Impulse Approximation (DWIA) calculations with both relativistic and non-relativistic spinor structure. The spectroscopic factors obtained for both models are in agreement with previous experimental values, while A TL measurements favor the relativistic DWIA calculation. This thesis describes the details of the experimental setup, the calibration of the spectrometers, the techniques used in the data analysis to derive the final cross sections and the A TL, the ingredients of the theoretical calculations employed and the comparison of the results with the simulations based on these theoretical models.« less

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.

The equilibrium sedimentation of hyaluronic acid and of two synthetic polymers

PubMed Central

Nichol, L. W.; Ogston, A. G.; Preston, B. N.

1967-01-01

1. The method of equilibrium sedimentation has been investigated as an alternative to osmotic-pressure measurement for determining thermodynamic properties of polymer solutions at relatively high concentrations. 2. The simplifications that must be made in the theoretical treatment are discussed. 3. Measurements have been made on samples of polyethylene glycol, neutralized polymethacrylic acid and hyaluronic acid. With the first and third, values of the `non-ideality coefficients' have been obtained that agree with those obtained from osmotic measurements on the same materials. 4. Evidence has been obtained of the presence in hyaluronic acid preparations of a fraction that has either a lower degree of thermodynamic non-ideality or a higher density increment than the bulk of the sample. This fraction is not protein. ImagesFig. 3.Fig. 4.Fig. 5.Fig. 7.Fig. 8.Fig. 9.Fig. 11.Fig. 12.Fig. 13.Fig. 14. PMID:6029600

Absolute 1* quantum yields for the ICN A state by diode laser gain versus absorption spectroscopy

NASA Technical Reports Server (NTRS)

Hess, Wayne P.; Leone, Stephen R.

1987-01-01

Absolute I* quantum yields were measured as a function of wavelength for room temperature photodissociation of the ICN A state continuum. The temperature yields are obtained by the technique of time-resolved diode laser gain-versus-absorption spectroscopy. Quantum yields are evaluated at seven wavelengths from 248 to 284 nm. The yield at 266 nm is 66.0 +/- 2% and it falls off to 53.4 +/- 2% and 44.0 +/- 4% at 284 and 248 respectively. The latter values are significantly higher than those obtained by previous workers using infrared fluorescence. Estimates of I* quantum yields obtained from analysis of CN photofragment rotational distributions, as discussed by other workers, are in good agreement with the I* yields. The results are considered in conjunction with recent theoretical and experimental work on the CN rotational distributions and with previous I* yield results.

Rheological properties of simulated debris flows in the laboratory environment

USGS Publications Warehouse

Ling, Chi-Hai; Chen, Cheng-lung; Jan, Chyan-Deng; ,

1990-01-01

Steady debris flows with or without a snout are simulated in a 'conveyor-belt' flume using dry glass spheres of a uniform size, 5 or 14 mm in diameter, and their rheological properties described quantitatively in constants in a generalized viscoplastic fluid (GVF) model. Close agreement of the measured velocity profiles with the theoretical ones obtained from the GVF model strongly supports the validity of a GVF model based on the continuum-mechanics approach. Further comparisons of the measured and theoretical velocity profiles along with empirical relations among the shear stress, the normal stress, and the shear rate developed from the 'ring-shear' apparatus determine the values of the rheological parameters in the GVF model, namely the flow-behavior index, the consistency index, and the cross-consistency index. Critical issues in the evaluation of such rheological parameters using the conveyor-belt flume and the ring-shear apparatus are thus addressed in this study.

Influence of convection on eutectic microstructure

NASA Technical Reports Server (NTRS)

Baskaran, V.; Eisa, G. F.; Wilcox, W. R.

1985-01-01

When the MnBi-Bi eutectic is directionally solidified, it forms fibers of MnBi in a matrix of bismuth. When the material solidified in space at rates of 30 and 50 cm/hr, the average fiber spacing lambda was about one half of the value obtained in cases in which the same material solidified on earth. Neither an altered temperature gradient nor a fluctuating freezing rate are apparently responsible for the change in lambda, and the possibility is studied that natural convection increases lambda on earth by perturbing the compositional field in the melt ahead of the growing solid. A theoretical analysis is conducted along with some experiments. On the basis of the theoretical results for lamellar growth, it is concluded that the spacing lambda increases with increasing stirring, especially at small freezing rates. The experiments indicate that at low growth rates the cross-sectional area of the MnBi blades increases with increased stirring and with decreased growth rate.

Synthesis, characterization, and DFT studies of a new chiral ionic liquid from (S)-1-phenylethylamine.

PubMed

Cui, Shuya; Wang, Tao; Hu, Xiaoli

2014-12-10

A new chiral ionic liquid was synthesized from (S)-1-phenylethylamine and it was studied by IR, Raman, polarimetry, NMR and X-ray crystal diffraction. Its vibrational spectral bands are precisely ascribed to the studied structure with the aid of DFT theoretical calculations. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. The vibrational spectral data obtained from IR and Raman spectra are assigned based on the results of the theoretical calculations by the DFT-B3LYP method at 6-311G(d,p) level. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies.The vibrational modes assignments were performed by using the animation option of GaussView5.0 graphical interface for Gaussian program. Copyright © 2014 Elsevier B.V. All rights reserved.

Pulse compression in an electro-optic Q-switched diode-pumped YVO4/Nd:YVO4 laser with a Cr4+:YAG saturable absorber.

PubMed

Li, Tao; Zhao, Shengzhi; Zhuo, Zhuang; Yang, Kejian; Li, Guiqiu; Li, Dechun

2009-04-20

A diode end-pumped doubly Q-switched YVO4/Nd:YVO4 laser has been realized for the first time to our knowledge by using both an electro-optic (EO) modulator and a Cr4):YAG saturable absorber. A 3.8 ns pulse width is generated by this laser under a pump power of 15 W at 2 kHz, which is obviously compressed in comparison with that of 8.8 ns from a single actively EO Q-switched laser. Under the same conditions, peak power values of 174.7 and 93 kW are also obtained. A coupled equation is given to theoretically analyze the experimental data. The experimental and theoretical results show that the doubly Q-switched laser has the advantages of a shorter pulse width and higher pulse peak power in contrast with a singly Q-switched laser.

Development of Matlab Simulink model for dynamics analysis of passive suspension system for lightweight vehicle

NASA Astrophysics Data System (ADS)

Jamali, M. S.; Ismail, K. A.; Taha, Z.; Aiman, M. F.

2017-10-01

In designing suitable isolators to reduce unwanted vibration in vehicles, the response from a mathematical model which characterizes the transmissibility ratio of the input and output of the vehicle is required. In this study, a Matlab Simulink model is developed to study the dynamic behaviour performance of passive suspension system for a lightweight electric vehicle. The Simulink model is based on the two degrees of freedom system quarter car model. The model is compared to the theoretical plots of the transmissibility ratios between the amplitudes of the displacements and accelerations of the sprung and unsprung masses to the amplitudes of the ground, against the frequencies at different damping values. It was found that the frequency responses obtained from the theoretical calculations and from the Simulink simulation is comparable to each other. Hence, the model may be extended to a full vehicle model.

Structural, vibrational and nuclear magnetic resonance investigations of 4-bromoisoquinoline by experimental and theoretical DFT methods.

PubMed

Arjunan, V; Thillai Govindaraja, S; Jayapraksh, A; Mohan, S

2013-04-15

Quantum chemical calculations of energy, structural parameters and vibrational wavenumbers of 4-bromoisoquinoline (4BIQ) were carried out by using B3LYP method using 6-311++G(**), cc-pVTZ and LANL2DZ basis sets. The optimised geometrical parameters obtained by DFT calculations are in good agreement with electron diffraction data. Interpretations of the experimental FTIR and FT-Raman spectra have been reported with the aid of the theoretical wavenumbers. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. The thermodynamic parameters have also been computed. Electronic properties of the molecule were discussed through the molecular electrostatic potential surface, HOMO-LUMO energy gap and NBO analysis. To provide precise assignments of (1)H and (13)CNMR spectra, isotropic shielding and chemical shifts were calculated with the Gauge-Invariant Atomic Orbital (GIAO) method. Copyright © 2013 Elsevier B.V. All rights reserved.

Molecularly imprinted polymers for RGD selective recognition and separation.

PubMed

Papaioannou, Emmanuel; Koutsas, Christos; Liakopoulou-Kyriakides, Maria

2009-03-01

Molecularly imprinted polymers that could recognize the tripeptide Arg-Gly-Asp have been produced with the use of two functional monomers and three different cross-linkers, respectively. Methacrylic acid and acrylamide were used as functional monomers and the role of the ethylene glycol dimethacrylate, trimethylpropane trimethacrylate and N,N'-methylene-bisacrylamide as crosslinking monomers, was investigated on their recognition capability. The % net rebinding and the imprinting factor values were obtained, giving for the methacrylic acid-trimethylpropane trimethacrylate polymer the highest values 12.3% and 2.44, respectively. In addition, this polymer presented lower dissociation constant (K(D)) value and the higher B (max)% of theoretical total binding sites than all the other polymers. Rebinding experiments with Lys-Gly-Asp, an analogue of Arg-Gly-Asp, and other different peptides, such as cholecystokinin C-terminal tri- and pentapeptide and gramicidin, further indicated the selectivity of methacrylic acid-trimethylpropane trimethacrylate copolymer for Arg-Gly-Asp giving specific selectivity factor values 1.27, 1.98, 1.31 and 1.67, respectively.

A dual-motive model of scapegoating: displacing blame to reduce guilt or increase control.

PubMed

Rothschild, Zachary K; Landau, Mark J; Sullivan, Daniel; Keefer, Lucas A

2012-06-01

The authors present a model that specifies 2 psychological motives underlying scapegoating, defined as attributing inordinate blame for a negative outcome to a target individual or group, (a) maintaining perceived personal moral value by minimizing feelings of guilt over one's responsibility for a negative outcome and (b) maintaining perceived personal control by obtaining a clear explanation for a negative outcome that otherwise seems inexplicable. Three studies supported hypotheses derived from this dual-motive model. Framing a negative outcome (environmental destruction or climate change) as caused by one's own harmful actions (value threat) or unknown sources (control threat) both increased scapegoating, and these effects occurred indirectly through feelings of guilt and perceived personal control, respectively (Study 1), and were differentially moderated by affirmations of moral value and personal control (Study 2). Also, scapegoating in response to value threat versus control threat produced divergent, theoretically specified effects on self-perceptions and behavioral intentions (Study 3). 2012 APA, all rights reserved

Predicting Stability Constants for Uranyl Complexes Using Density Functional Theory

DOE PAGES

Vukovic, Sinisa; Hay, Benjamin P.; Bryantsev, Vyacheslav S.

2015-04-02

The ability to predict the equilibrium constants for the formation of 1:1 uranyl:ligand complexes (log K 1 values) provides the essential foundation for the rational design of ligands with enhanced uranyl affinity and selectivity. We also use density functional theory (B3LYP) and the IEFPCM continuum solvation model to compute aqueous stability constants for UO 2 2+ complexes with 18 donor ligands. Theoretical calculations permit reasonably good estimates of relative binding strengths, while the absolute log K 1 values are significantly overestimated. Accurate predictions of the absolute log K 1 values (root mean square deviation from experiment < 1.0 for logmore » K 1 values ranging from 0 to 16.8) can be obtained by fitting the experimental data for two groups of mono and divalent negative oxygen donor ligands. The utility of correlations is demonstrated for amidoxime and imide dioxime ligands, providing a useful means of screening for new ligands with strong chelate capability to uranyl.« less

Calculations of Hubbard U from first-principles

NASA Astrophysics Data System (ADS)

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

2006-09-01

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

Stellar and wind parameters of massive stars from spectral analysis

NASA Astrophysics Data System (ADS)

Araya, I.; Curé, M.

2017-07-01

The only way to deduce information from stars is to decode the radiation it emits in an appropriate way. Spectroscopy can solve this and derive many properties of stars. In this work we seek to derive simultaneously the stellar and wind characteristics of A and B supergiant stars. Our stellar properties encompass the effective temperature, the surface gravity, the stellar radius, the micro-turbulence velocity, the rotational velocity and, finally, the chemical composition. For wind properties we consider the mass-loss rate, the terminal velocity and the line-force parameters (α, k and δ) obtained from the standard line-driven wind theory. To model the data we use the radiative transport code Fastwind considering the newest hydrodynamical solutions derived with Hydwind code, which needs stellar and line-force parameters to obtain a wind solution. A grid of spectral models of massive stars is created and together with the observed spectra their physical properties are determined through spectral line fittings. These fittings provide an estimation about the line-force parameters, whose theoretical calculations are extremely complex. Furthermore, we expect to confirm that the hydrodynamical solutions obtained with a value of δ slightly larger than ˜ 0.25, called δ-slow solutions, describe quite reliable the radiation line-driven winds of A and late B supergiant stars and at the same time explain disagreements between observational data and theoretical models for the Wind-Momentum Luminosity Relationship (WLR).

Conductivity of graphene in the framework of Dirac model: Interplay between nonzero mass gap and chemical potential

NASA Astrophysics Data System (ADS)

Klimchitskaya, G. L.; Mostepanenko, V. M.; Petrov, V. M.

2017-12-01

The complete theory of electrical conductivity of graphene at arbitrary temperature is developed with taking into account mass-gap parameter and chemical potential. Both the in-plane and out-of-plane conductivities of graphene are expressed via the components of the polarization tensor in (2+1)-dimensional space-time analytically continued to the real frequency axis. Simple analytic expressions for both the real and imaginary parts of the conductivity of graphene are obtained at zero and nonzero temperature. They demonstrate an interesting interplay depending on the values of mass gap and chemical potential. In the local limit, several results obtained earlier using various approximate and phenomenological approaches are reproduced, refined, and generalized. The numerical computations of both the real and imaginary parts of the conductivity of graphene are performed to illustrate the obtained results. The analytic expressions for the conductivity of graphene obtained in this paper can serve as a guide in the comparison between different theoretical approaches and between experiment and theory.

Photon interaction study of organic nonlinear optical materials in the energy range 122-1330 keV

NASA Astrophysics Data System (ADS)

Awasarmol, Vishal V.; Gaikwad, Dhammajyot K.; Raut, Siddheshwar D.; Pawar, Pravina P.

2017-01-01

In the present study, the mass attenuation coefficient (μm) of six organic nonlinear optical materials has been calculated in the energy range 122-1330 keV and compared with the obtained values from the WinXCOM program. It is found that there is a good agreement between theoretical and experimental values (<3%). The linear attenuation coefficients (μ) total atomic cross section (σt, a), and total electronic cross section (σt, el) have also been calculated from the obtained μm values and their variations with photon energy have been plotted. From the present work, it is observed that the variation of obtained values of μm, μ, σt, a, and σt, el strongly depends on the photon energy and decreases or increases due to chemical composition and density of the sample. All the samples have been studied extensively using transmission method with a view to utilize the material for radiation dosimetry. Investigated samples are good material for radiation dosimetry due their low effective atomic number. The mass attenuation coefficient (μm), linear attenuation coefficients (μ), total atomic cross section (σt, a), total electronic cross section (σt, el), effective atomic numbers (Zeff), molar extinction coefficient (ε), mass energy absorption coefficient (μen/ρ) and effective atomic energy absorption cross section (σa, en) of all sample materials have been carried out and transmission curves have been plotted. The transmission curve shows that the variation of all sample materials decreases with increasing photon energy.

Variability of non-Gaussian diffusion MRI and intravoxel incoherent motion (IVIM) measurements in the breast.

PubMed

Iima, Mami; Kataoka, Masako; Kanao, Shotaro; Kawai, Makiko; Onishi, Natsuko; Koyasu, Sho; Murata, Katsutoshi; Ohashi, Akane; Sakaguchi, Rena; Togashi, Kaori

2018-01-01

We prospectively examined the variability of non-Gaussian diffusion magnetic resonance imaging (MRI) and intravoxel incoherent motion (IVIM) measurements with different numbers of b-values and excitations in normal breast tissue and breast lesions. Thirteen volunteers and fourteen patients with breast lesions (seven malignant, eight benign; one patient had bilateral lesions) were recruited in this prospective study (approved by the Internal Review Board). Diffusion-weighted MRI was performed with 16 b-values (0-2500 s/mm2 with one number of excitations [NEX]) and five b-values (0-2500 s/mm2, 3 NEX), using a 3T breast MRI. Intravoxel incoherent motion (flowing blood volume fraction [fIVIM] and pseudodiffusion coefficient [D*]) and non-Gaussian diffusion (theoretical apparent diffusion coefficient [ADC] at b value of 0 sec/mm2 [ADC0] and kurtosis [K]) parameters were estimated from IVIM and Kurtosis models using 16 b-values, and synthetic apparent diffusion coefficient (sADC) values were obtained from two key b-values. The variabilities between and within subjects and between different diffusion acquisition methods were estimated. There were no statistical differences in ADC0, K, or sADC values between the different b-values or NEX. A good agreement of diffusion parameters was observed between 16 b-values (one NEX), five b-values (one NEX), and five b-values (three NEX) in normal breast tissue or breast lesions. Insufficient agreement was observed for IVIM parameters. There were no statistical differences in the non-Gaussian diffusion MRI estimated values obtained from a different number of b-values or excitations in normal breast tissue or breast lesions. These data suggest that a limited MRI protocol using a few b-values might be relevant in a clinical setting for the estimation of non-Gaussian diffusion MRI parameters in normal breast tissue and breast lesions.

Variability of non-Gaussian diffusion MRI and intravoxel incoherent motion (IVIM) measurements in the breast

PubMed Central

Kataoka, Masako; Kanao, Shotaro; Kawai, Makiko; Onishi, Natsuko; Koyasu, Sho; Murata, Katsutoshi; Ohashi, Akane; Sakaguchi, Rena; Togashi, Kaori

2018-01-01

We prospectively examined the variability of non-Gaussian diffusion magnetic resonance imaging (MRI) and intravoxel incoherent motion (IVIM) measurements with different numbers of b-values and excitations in normal breast tissue and breast lesions. Thirteen volunteers and fourteen patients with breast lesions (seven malignant, eight benign; one patient had bilateral lesions) were recruited in this prospective study (approved by the Internal Review Board). Diffusion-weighted MRI was performed with 16 b-values (0–2500 s/mm2 with one number of excitations [NEX]) and five b-values (0–2500 s/mm2, 3 NEX), using a 3T breast MRI. Intravoxel incoherent motion (flowing blood volume fraction [fIVIM] and pseudodiffusion coefficient [D*]) and non-Gaussian diffusion (theoretical apparent diffusion coefficient [ADC] at b value of 0 sec/mm2 [ADC0] and kurtosis [K]) parameters were estimated from IVIM and Kurtosis models using 16 b-values, and synthetic apparent diffusion coefficient (sADC) values were obtained from two key b-values. The variabilities between and within subjects and between different diffusion acquisition methods were estimated. There were no statistical differences in ADC0, K, or sADC values between the different b-values or NEX. A good agreement of diffusion parameters was observed between 16 b-values (one NEX), five b-values (one NEX), and five b-values (three NEX) in normal breast tissue or breast lesions. Insufficient agreement was observed for IVIM parameters. There were no statistical differences in the non-Gaussian diffusion MRI estimated values obtained from a different number of b-values or excitations in normal breast tissue or breast lesions. These data suggest that a limited MRI protocol using a few b-values might be relevant in a clinical setting for the estimation of non-Gaussian diffusion MRI parameters in normal breast tissue and breast lesions. PMID:29494639

Wave Probe - New Instrument For Space Research

NASA Astrophysics Data System (ADS)

Korepanov, V.; Dudkin, F.

2007-12-01

The dispersion relations are very important for the wave activity study in space plasmas. One of the most efficient methods for their analysis is the simultaneous measurements of spatial current density and magnetic field fluctuations during such a wave process. Whereas the measurement of the magnetic field is a routine task realized onboard practically every spacecraft (SC), the direct measurement of spatial current density (SCD) still remains a complicated scientific and technological problem. First attempt to solve it was executed in late 60-ties by a group headed by F. Mozer. They proposed and launched in a rocket experiment the device named "Split Langmuir Probe" (SLP) - two conducting plates separated by a thin insulated split. Unfortunately this experiment failed what diverted the attention of experimenters in space branch from this instrument for many years, practically till now. But the importance to know the SCD stimulated the development of new principles and devices to measure it. A short review of known versions is discussed. The newly evoked interest to this problem caused next attempt to improve the SLP construction and methodology of its application for SCD measurements, which resulted in first successful attempt in 1985: the measured SCD onboard Prognos-10 SC in the bow shock region was in rather good agreement with the calculated value. This attempt was continued onboard Interball-Tail SC (1995-2000) where again a qualitatively good coincidence of measured and calculated values was observed. The obtained experience and further theoretical research allowed developing a new instrument - Wave Probe - which is a combination of induction magnetometer and SLP in one body. Both on-ground tests in plasma chamber and the spatial experiment executed onboard Ukrainian "Sich-1M" SC (2004) showed that the combined in-situ simultaneous measurements of SCD and magnetic field fluctuations allowed obtaining the wave number of the whistler wave. The same wave number was calculated theoretically from dispersion relations of whistler wave using known ionosphere model and the comparison of measured and calculated values of both wave number and SCD gave a good quantitative agreement. The details of theoretical and experimental study are discussed in the report. There is a pleasant duty of the authors to thank Prof. F. Mozer and Prof. S. Klimov for continuous attention and practical support of this work. It was also supported by NSAU contract No 1-02/03.

Estimates of Optimal Operating Conditions for Hydrogen-Oxygen Cesium-Seeded Magnetohydrodynamic Power Generator

NASA Technical Reports Server (NTRS)

Smith, J. M.; Nichols, L. D.

1977-01-01

The value of percent seed, oxygen to fuel ratio, combustion pressure, Mach number, and magnetic field strength which maximize either the electrical conductivity or power density at the entrance of an MHD power generator was obtained. The working fluid is the combustion product of H2 and O2 seeded with CsOH. The ideal theoretical segmented Faraday generator along with an empirical form found from correlating the data of many experimenters working with generators of different sizes, electrode configurations, and working fluids, are investigated. The conductivity and power densities optimize at a seed fraction of 3.5 mole percent and an oxygen to hydrogen weight ratio of 7.5. The optimum values of combustion pressure and Mach number depend on the operating magnetic field strength.

Stabilization of Taylor-Couette flow due to time-periodic outer cylinder oscillation

NASA Technical Reports Server (NTRS)

Murray, B. T.; Mcfadden, G. B.; Coriell, S. R.

1990-01-01

The linear stability of circular Couette flow between concentric infinite cylinders is considered for the case when the inner cylinder is rotated at a constant angular velocity and the outer cylinder is driven sinusoidally in time with zero mean rotation. This configuration was studied experimentally by Walsh and Donnelly. The critical Reynolds numbers calculated from linear stability theory agree well with the experimental values, except at large modulation amplitudes and small frequencies. The theoretical values are obtained using Floquet theory implemented in two distinct approaches: a truncated Fourier series representation in time, and a fundamental solution matrix based on a Chebyshev pseudospectral representation in space. For large amplitude, low frequency modulation, the linear eigenfunctions are temporally complex, consisting of a quiescent region followed by rapid change in the perturbed flow velocities.

Surface micromachined MEMS deformable mirror based on hexagonal parallel-plate electrostatic actuator

NASA Astrophysics Data System (ADS)

Ma, Wenying; Ma, Changwei; Wang, Weimin

2018-03-01

Deformable mirrors (DM) based on microelectromechanical system (MEMS) technology are being applied in adaptive optics (AO) system for astronomical telescopes and human eyes more and more. In this paper a MEMS DM with hexagonal actuator is proposed and designed. The relationship between structural design and performance parameters, mainly actuator coupling, is analyzed carefully and calculated. The optimum value of actuator coupling is obtained. A 7-element DM prototype is fabricated using a commercial available standard three-layer polysilicon surface multi-user-MEMS-processes (PolyMUMPs). Some key performances, including surface figure and voltage-displacement curve, are measured through a 3D white light profiler. The measured performances are very consistent with the theoretical values. The proposed DM will benefit the miniaturization of AO systems and lower their cost.

Simple model for piezoelectric ceramic/polymer 1-3 composites used in ultrasonic transducer applications.

PubMed

Chan, H W; Unsworth, J

1989-01-01

A theoretical model is presented for combining parameters of 1-3 ultrasonic composite materials in order to predict ultrasonic characteristics such as velocity, acoustic impedance, electromechanical coupling factor, and piezoelectric coefficients. Hence, the model allows the estimation of resonance frequencies of 1-3 composite transducers. This model has been extended to cover more material parameters, and they are compared to experimental results up to PZT volume fraction nu of 0.8. The model covers calculation of piezoelectric charge constants d(33) and d(31). Values are found to be in good agreement with experimental results obtained for PZT 7A/Araldite D 1-3 composites. The acoustic velocity, acoustic impedance, and electromechanical coupling factor are predicted and found to be close to the values determined experimentally.

Effect of Mechanochemical and Roasting Techniques for Extraction of Rare Earth Elements from Indonesian Low-Grade Bauxite

NASA Astrophysics Data System (ADS)

Kusrini, E.; Harjanto, S.; Herdino, F.; Prasetyanto, EA; Rahman, A.

2018-03-01

In this research, the extraction of lanthanides from low-grade bauxite via mechanochemical and roasting methods has been studied. The addition of NaOH during mechanochemical process significantly increased the yield of collected rare earth elements. The effect of roasting process at temperatures in the ranges from 400°C to 1100°C was analyzed. The highest recovery values of lanthanide that extracted from low-grade bauxite at various temperatures and ratio low-grade bauxite and NaOH solid, with variations in the ratio of 1: 1 and 2: 1 were obtained for yttrium (∼95.6%), lanthanum (∼79.6%), cerium (∼54.7%), neodymium (∼81.8%), and samarium (∼80.0%) from the theoretical value.

Phase transitions, optical and electronic properties of the layered perovskite hybrid [NH3(CH2)2COOH ]2CdCl4 of Y-aminobutyric acid (GABA)

NASA Astrophysics Data System (ADS)

AlShammari, Mohammed B.; Kaiba, A.; Guionneau, P.; Geesi, Mohammed H.; Aljohani, Talal; Riadi, Yassine

2018-06-01

A new organic-inorganic hybrid with the formula (NH3C3H6CO2H)2CdCl4 has been crystallized and investigated by X-ray diffraction. Structural investigations highlight a first-order reversible structural phase transition occurring within the range (290-370 K) between a chiral (phase II) and non-centrosymmetric (Phase I) crystal packing. This strong structural reorganization is the result of conformational changes in the organic chains accompanied by a decrease in octahedral distortion. The accurate crystallographic analysis illustrates the crucial role of organic moieties. The experimental energy gap value (3.65 eV) is in good agreement with the theoretical value obtained by density functional theory.

Theoretical calculation of heat of formation and heat of combustion for several flammable gases.

PubMed

Kondo, Shigeo; Takahashi, Akifumi; Tokuhashi, Kazuaki

2002-09-02

Heats of formation have been calculated by the Gaussian-2 (G2) and/or G2MP2 method for a number of flammable gases. As a result, it has been found that the calculated heat of formation for compounds containing, such atoms as fluorine and chlorine tends to deviate from the observed values more than calculations for other molecules do. A simple atom additivity correction (AAC) has been found effective to improve the quality of the heat of formation calculation from the G2 and G2MP2 theories for these molecules. The values of heat of formation thus obtained have been used to calculate the heat of combustion and related constants for evaluating the combustion hazard of flammable gases.

Fusion cross sections for reactions involving medium and heavy nucleus-nucleus systems

NASA Astrophysics Data System (ADS)

Atta, Debasis; Basu, D. N.

2014-12-01

Existing data on near-barrier fusion excitation functions of medium and heavy nucleus-nucleus systems have been analyzed by using a simple diffused-barrier formula derived assuming the Gaussian shape of the barrier-height distributions. The fusion cross section is obtained by folding the Gaussian barrier distribution with the classical expression for the fusion cross section for a fixed barrier. The energy dependence of the fusion cross section, thus obtained, provides good description to the existing data on near-barrier fusion and capture excitation functions for medium and heavy nucleus-nucleus systems. The theoretical values for the parameters of the barrier distribution are estimated which can be used for fusion or capture cross-section predictions that are especially important for planning experiments for synthesizing new superheavy elements.

Magnetic properties of Zn0.9(Mn0.05,Ni0.05)O nanoparticle: Experimental and theoretical investigation

NASA Astrophysics Data System (ADS)

Mounkachi, O.; Lakhal, M.; Labrim, H.; Hamedoun, M.; Benyoussef, A.; El Kenz, A.; Loulidi, M.; Bhihi, M.

2012-06-01

The crystalline and magnetic properties of 5% Mn and 5% Ni co-doped nanocrystalline ZnO particles, obtained by the co-precipitation method, are performed. X-ray diffraction data revealed that Zn0.90Mn0.05Ni0.05O crystallizes in the monophasic wurtzite structure. DC magnetization measurement showed that the samples are paramagnetic at room temperature. However, a large increase in the magnetization is observed below 50 K. This behavior, along with the negative value of Weiss constant obtained from the linear fit of magnetic susceptibility data below room temperature, indicates ferrimagnetic behavior. The ferrimagnetic properties observed at low temperature are explained and confirmed from ab-initio calculations using the Korringa-Kohn-Rostoker method combined with the coherent potential approximation.

Investigation of diffusion length distribution on polycrystalline silicon wafers via photoluminescence methods

PubMed Central

Lou, Shishu; Zhu, Huishi; Hu, Shaoxu; Zhao, Chunhua; Han, Peide

2015-01-01

Characterization of the diffusion length of solar cells in space has been widely studied using various methods, but few studies have focused on a fast, simple way to obtain the quantified diffusion length distribution on a silicon wafer. In this work, we present two different facile methods of doing this by fitting photoluminescence images taken in two different wavelength ranges or from different sides. These methods, which are based on measuring the ratio of two photoluminescence images, yield absolute values of the diffusion length and are less sensitive to the inhomogeneity of the incident laser beam. A theoretical simulation and experimental demonstration of this method are presented. The diffusion length distributions on a polycrystalline silicon wafer obtained by the two methods show good agreement. PMID:26364565

The effects of Raman scattering accompanied by the soliton excitation occurring in molecular crystals

NASA Astrophysics Data System (ADS)

Pang, X. F.

2001-06-01

A theoretical research is made for the effects of Raman scattering caused by the soliton excitation occurring in the organic molecular crystals, e.g., acetanilide, on the basis of vibration model of amide-I. The energy gap between the soliton state and the vibron state have been found by partial diagonalized method in second quantized representation, which is 18.1-33 cm -1. This result is approximately consistent with the red shift value obtained from the experiments, 16 cm -1. The differential cross-section of the Raman scattering, arising from the soliton excitation, has also been obtained. Finally, we derive some properties of the Raman scattering in such a case. This result establishes spectral signatures of the soliton in the molecular crystals, which may be observed in the experiment.

Experimental study on an FBG strain sensor

NASA Astrophysics Data System (ADS)

Liu, Hong-lin; Zhu, Zheng-wei; Zheng, Yong; Liu, Bang; Xiao, Feng

2018-01-01

Landslides and other geological disasters occur frequently and often cause high financial and humanitarian cost. The real-time, early-warning monitoring of landslides has important significance in reducing casualties and property losses. In this paper, by taking the high initial precision and high sensitivity advantage of FBG, an FBG strain sensor is designed combining FBGs with inclinometer. The sensor was regarded as a cantilever beam with one end fixed. According to the anisotropic material properties of the inclinometer, a theoretical formula between the FBG wavelength and the deflection of the sensor was established using the elastic mechanics principle. Accuracy of the formula established had been verified through laboratory calibration testing and model slope monitoring experiments. The displacement of landslide could be calculated by the established theoretical formula using the changing values of FBG central wavelength obtained by the demodulation instrument remotely. Results showed that the maximum error at different heights was 9.09%; the average of the maximum error was 6.35%, and its corresponding variance was 2.12; the minimum error was 4.18%; the average of the minimum error was 5.99%, and its corresponding variance was 0.50. The maximum error of the theoretical and the measured displacement decrease gradually, and the variance of the error also decreases gradually. This indicates that the theoretical results are more and more reliable. It also shows that the sensor and the theoretical formula established in this paper can be used for remote, real-time, high precision and early warning monitoring of the slope.

Binding of basic amphipathic peptides to neutral phospholipid membranes: a thermodynamic study applied to dansyl-labeled melittin and substance P analogues.

PubMed

Pérez-Payá, E; Porcar, I; Gómez, C M; Pedrós, J; Campos, A; Abad, C

1997-08-01

A thermodynamic approach is proposed to quantitatively analyze the binding isotherms of peptides to model membranes as a function of one adjustable parameter, the actual peptide charge in solution z(p)+. The main features of this approach are a theoretical expression for the partition coefficient calculated from the molar free energies of the peptide in the aqueous and lipid phases, an equation proposed by S. Stankowski [(1991) Biophysical Journal, Vol. 60, p. 341] to evaluate the activity coefficient of the peptide in the lipid phase, and the Debye-Hückel equation that quantifies the activity coefficient of the peptide in the aqueous phase. To assess the validity of this approach we have studied, by means of steady-state fluorescence spectroscopy, the interaction of basic amphipathic peptides such as melittin and its dansylcadaverine analogue (DNC-melittin), as well as a new fluorescent analogue of substance P, SP (DNC-SP) with neutral phospholipid membranes. A consistent quantitative analysis of each binding curve was achieved. The z(p)+ values obtained were always found to be lower than the physical charge of the peptide. These z(p)+ values can be rationalized by considering that the peptide charged groups are strongly associated with counterions in buffer solution at a given ionic strength. The partition coefficients theoretically derived using the z(p)+ values were in agreement with those deduced from the Gouy-Chapman formalism. Ultimately, from the z(p)+ values the molar free energies for the free and lipid-bound states of the peptides have been calculated.

Processes affecting the stable isotope composition of calcite during precipitation on the surface of stalagmites: Laboratory experiments investigating the isotope exchange between DIC in the solution layer on top of a speleothem and the CO2 of the cave atmosphere

NASA Astrophysics Data System (ADS)

Dreybrodt, Wolfgang; Hansen, Maximilian; Scholz, Denis

2016-02-01

We present a theoretical derivation of the exchange time, τex, needed to establish isotopic equilibrium between atmospheric CO2 in a cave and HCO3- dissolved in a thin water film covering the surface of a speleothem. The result is τex = τredex · [HCO3-]/ (KH · pCO2cave) , where τredex depends on the depth, a, of the water film and on temperature. [HCO3-] is the concentration of bicarbonate, pCO2cave the partial pressure of CO2, and KH is Henry's constant. To test the theory we prepared stagnant or flowing thin films of a NaHCO3 solution and exposed them at 20 °C to an CO2 containing atmosphere of pCO2 500, 12,500, or 25,000 ppmV and defined isotope composition. The δ13C and δ18O values of the DIC in the solution were measured as a function of the exposure time. For stagnant films with depths between 0.06 and 0.2 cm the δ13C values exhibit an exponential approach towards isotope equilibrium with the atmospheric CO2 with exchange time, τex. The δ18O values first evolve towards isotopic equilibrium with atmospheric CO2, reach a minimum value and then drift away from the isotopic equilibrium with atmospheric CO2 approaching a steady state caused by isotopic exchange of oxygen with water. The experimental findings are in satisfactory agreement with the theoretical predictions. To further investigate isotope evolution in cave analogue conditions, a water film containing 5 mmol/L of NaHCO3 with a depth of 0.013 cm flowing down an inclined borosilicate glass plate was exposed to an atmosphere with pCO2 = 500 ppmV at a temperature of 20 °C. The δ13C and δ18O values were measured as a function of flow (exposure) time, t. The isotope compositions in the DIC of the water film decrease linear in time by δDIC (t) =δDIC (0) - (δDIC (0) -δDIC (∞)) · t /τex where δDIC (0) is the initial isotope composition of dissolved inorganic carbon (DIC) in the water film and δDIC (∞) its final value. From these data an exchange time τex of ca. 7000 s was obtained, in satisfactory agreement with the theoretical predictions. The exchange times can be calculated by τex = τredex · [HCO3-]/ (KH · pCO2cave), where τredex is given by the theory as function of temperature and the depth, a, of the water film. This way it is possible to obtain exchange times for various conditions of stalagmite growth as they occur in caves.

Bimorph material/structure designs for high sensitivity flexible surface acoustic wave temperature sensors.

PubMed

Tao, R; Hasan, S A; Wang, H Z; Zhou, J; Luo, J T; McHale, G; Gibson, D; Canyelles-Pericas, P; Cooke, M D; Wood, D; Liu, Y; Wu, Q; Ng, W P; Franke, T; Fu, Y Q

2018-06-13

A fundamental challenge for surface acoustic wave (SAW) temperature sensors is the detection of small temperature changes on non-planar, often curved, surfaces. In this work, we present a new design methodology for SAW devices based on flexible substrate and bimorph material/structures, which can maximize the temperature coefficient of frequency (TCF). We performed finite element analysis simulations and obtained theoretical TCF values for SAW sensors made of ZnO thin films (~5 μm thick) coated aluminum (Al) foil and Al plate substrates with thicknesses varied from 1 to 1600 μm. Based on the simulation results, SAW devices with selected Al foil or plate thicknesses were fabricated. The experimentally measured TCF values were in excellent agreements with the simulation results. A normalized wavelength parameter (e.g., the ratio between wavelength and sample thickness, λ/h) was applied to successfully describe changes in the TCF values, and the TCF readings of the ZnO/Al SAW devices showed dramatic increases when the normalized wavelength λ/h was larger than 1. Using this design approach, we obtained the highest reported TCF value of -760 ppm/K for a SAW device made of ZnO thin film coated on Al foils (50 μm thick), thereby enabling low cost temperature sensor applications to be realized on flexible substrates.

Renormalization group analysis of anisotropic diffusion in turbulent shear flows

NASA Technical Reports Server (NTRS)

Rubinstein, Robert; Barton, J. Michael

1991-01-01

The renormalization group is applied to compute anisotropic corrections to the scalar eddy diffusivity representation of turbulent diffusion of a passive scalar. The corrections are linear in the mean velocity gradients. All model constants are computed theoretically. A form of the theory valid at arbitrary Reynolds number is derived. The theory applies only when convection of the velocity-scalar correlation can be neglected. A ratio of diffusivity components, found experimentally to have a nearly constant value in a variety of shear flows, is computed theoretically for flows in a certain state of equilibrium. The theoretical value is well within the fairly narrow range of experimentally observed values. Theoretical predictions of this diffusivity ratio are also compared with data from experiments and direct numerical simulations of homogeneous shear flows with constant velocity and scalar gradients.

Surface Structure of Bi(111) from Helium Atom Scattering Measurements. Inelastic Close-Coupling Formalism

PubMed Central

2015-01-01

Elastic and inelastic close-coupling (CC) calculations have been used to extract information about the corrugation amplitude and the surface vibrational atomic displacement by fitting to several experimental diffraction patterns. To model the three-dimensional interaction between the He atom and the Bi(111) surface under investigation, a corrugated Morse potential has been assumed. Two different types of calculations are used to obtain theoretical diffraction intensities at three surface temperatures along the two symmetry directions. Type one consists of solving the elastic CC (eCC) and attenuating the corresponding diffraction intensities by a global Debye–Waller (DW) factor. The second one, within a unitary theory, is derived from merely solving the inelastic CC (iCC) equations, where no DW factor is necessary to include. While both methods arrive at similar predictions for the peak-to-peak corrugation value, the variance of the value obtained by the iCC method is much better. Furthermore, the more extensive calculation is better suited to model the temperature induced signal asymmetries and renders the inclusion for a second Debye temperature for the diffraction peaks futile. PMID:26257838

Speed selection for traveling-wave solutions to the diffusion-reaction equation with cubic reaction term and Burgers nonlinear convection.

PubMed

Sabelnikov, V A; Lipatnikov, A N

2014-09-01

The problem of traveling wave (TW) speed selection for solutions to a generalized Murray-Burgers-KPP-Fisher parabolic equation with a strictly positive cubic reaction term is considered theoretically and the initial boundary value problem is numerically solved in order to support obtained analytical results. Depending on the magnitude of a parameter inherent in the reaction term (i) the term is either a concave function or a function with the inflection point and (ii) transition from pulled to pushed TW solution occurs due to interplay of two nonlinear terms; the reaction term and the Burgers convection term. Explicit pushed TW solutions are derived. It is shown that physically observable TW solutions, i.e., solutions obtained by solving the initial boundary value problem with a sufficiently steep initial condition, can be determined by seeking the TW solution characterized by the maximum decay rate at its leading edge. In the Appendix, the developed approach is applied to a non-linear diffusion-reaction equation that is widely used to model premixed turbulent combustion.

Structural phase transition of BeTe: an ab initio molecular dynamics study.

PubMed

Alptekin, Sebahaddin

2017-08-11

Beryllium telluride (BeTe) with cubic zinc-blende (ZB) structure was studied using ab initio constant pressure method under high pressure. The ab initio molecular dynamics (MD) approach for constant pressure was studied and it was found that the first order phase transition occurs from the ZB structure to the nickel arsenide (NiAs) structure. It has been shown that the MD simulation predicts the transition pressure P T more than the value obtained by the static enthalpy and experimental data. The structural pathway reveals MD simulation such as cubic → tetragonal → orthorhombic → monoclinic → orthorhombic → hexagonal, leading the ZB to NiAs phase. The phase transformation is accompanied by a 10% volume drop and at 80 GPa is likely to be around 35 GPa in the experiment. In the present study, our obtained values can be compared with the experimental and theoretical results. Graphical abstract The energy-volume relation and ZB phase for the BeTe.

Ab initio calculation of infrared intensities for hydrogen peroxide

NASA Technical Reports Server (NTRS)

Rogers, J. D.; Hillman, J. J.

1982-01-01

Results of an ab initio SCF quantum mechanical study are used to derive estimates for the infrared intensities of the fundamental vibrations of hydrogen peroxide. Atomic polar tensors (APTs) were calculated on the basis of a 4-31G basis set, and used to derive absolute intensities for the vibrational transitions. Comparison of the APTs calculated for H2O2 with those previously obtained for H2O and CH3OH, and of the absolute intensities derived from the H2O2 APTs with those derived from APTs transferred from H2O and CH3OH, reveals the sets of values to differ by no more than a factor of two, supporting the validity of the theoretical calculation. Values of the infrared intensities obtained correspond to A1 = 14.5 km/mol, A2 = 0.91 km/mol, A3 = 0.058 km/mol, A4 = 123 km/mol, A5 = 46.2 km/mol, and A6 = 101 km/mol. Charge, charge flux and overlap contributions to the dipole moment derivatives are also computed.

Ab initio calculation of infrared intensities for hydrogen peroxide

NASA Astrophysics Data System (ADS)

Rogers, J. D.; Hillman, J. J.

1982-04-01

Results of an ab initio SCF quantum mechanical study are used to derive estimates for the infrared intensities of the fundamental vibrations of hydrogen peroxide. Atomic polar tensors (APTs) were calculated on the basis of a 4-31G basis set, and used to derive absolute intensities for the vibrational transitions. Comparison of the APTs calculated for H2O2 with those previously obtained for H2O and CH3OH, and of the absolute intensities derived from the H2O2 APTs with those derived from APTs transferred from H2O and CH3OH, reveals the sets of values to differ by no more than a factor of two, supporting the validity of the theoretical calculation. Values of the infrared intensities obtained correspond to A1 = 14.5 km/mol, A2 = 0.91 km/mol, A3 = 0.058 km/mol, A4 = 123 km/mol, A5 = 46.2 km/mol, and A6 = 101 km/mol. Charge, charge flux and overlap contributions to the dipole moment derivatives are also computed.

Thermodynamic analysis of onset characteristics in a miniature thermoacoustic Stirling engine

NASA Astrophysics Data System (ADS)

Huang, Xin; Zhou, Gang; Li, Qing

2013-06-01

This paper analyzes the onset characteristics of a miniature thermoacoustic Stirling heat engine using the thermodynamic analysis method. The governing equations of components are reduced from the basic thermodynamic relations and the linear thermoacoustic theory. By solving the governing equation group numerically, the oscillation frequencies and onset temperatures are obtained. The dependences of the kinds of working gas, the length of resonator tube, the diameter of resonator tube, on the oscillation frequency are calculated. Meanwhile, the influences of hydraulic radius and mean pressure on the onset temperature for different working gas are also presented. The calculation results indicate that there exists an optimal dimensionless hydraulic radius to obtain the lowest onset temperature, whose value lies in the range of 0.30-0.35 for different working gases. Furthermore, the amplitude and phase relationship of pressures and volume flows are analyzed in the time-domain. Some experiments have been performed to validate the calculations. The calculation results agree well with the experimental values. Finally, an error analysis is made, giving the reasons that cause the errors of theoretical calculations.

Tensile and compressive modulus of elasticity of pultruded fiber-reinforced polymer composite materials

NASA Astrophysics Data System (ADS)

Lee, J. H.; Kim, S. H.; Park, J. K.; Choi, W. C.; Yoon, S. J.

2018-06-01

Many researches focused on the mechanical properties of steel and concrete have been carried out for applications in the construction industry. However, in order to clarify the mechanical properties of pultruded fiber-reinforced polymer (PFRP) structural members for construction, testing is needed. Deriving the mechanical properties of PFRP structural members through testing is difficult, however, because some members cannot be tested easily due to their cross-section dimensions. This paper reports a part of studies that attempt to present conservative results in the case of members that cannot be tested reasonably. The authors obtained and compared experimental and theoretical modulus of elasticity values. If the mechanical properties of PFRP members can be predicted using reasonable and conservative values, then the structure can be designed economically and safely even in the early design stages. To this end, this paper proposes a strain energy approach as a conservative and convenient way to predict the mechanical properties of PFRP structural members. The strain energy data obtained can be used to predict the mechanical properties of PFRP members in the construction field.