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.

Measurements of the hard-x-ray reflectivity of iridium

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

Romaine, S.; Bruni, R.; Gorenstein, P.

2007-01-10

In connection with the design of a hard-x-ray telescope for the Constellation X-Ray Observatory we measured the reflectivity of an iridium-coated zerodur substrate as a function of angle at 55, 60, 70, and 80 keV at the National Synchrotron Light Source of Brookhaven National Laboratory. The optical constants were derived from the reflectivity data. The real component of the index of refraction is in excellent agreement with theoretical values at all four energies. However, the imaginary component, which is related to the mass attenuation coefficient, is 50% to 70% larger at 55, 60, and 70 keV than theoretical values.

Measurements of the hard-x-ray reflectivity of iridium.

PubMed

Romaine, S; Bruni, R; Gorenstein, P; Zhong, Z

2007-01-10

In connection with the design of a hard-x-ray telescope for the Constellation X-Ray Observatory we measured the reflectivity of an iridium-coated zerodur substrate as a function of angle at 55, 60, 70, and 80 keV at the National Synchrotron Light Source of Brookhaven National Laboratory. The optical constants were derived from the reflectivity data. The real component of the index of refraction is in excellent agreement with theoretical values at all four energies. However, the imaginary component, which is related to the mass attenuation coefficient, is 50% to 70% larger at 55, 60, and 70 keV than theoretical values.

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

Droplet size in flow: Theoretical model and application to polymer blends

NASA Astrophysics Data System (ADS)

Fortelný, Ivan; Jůza, Josef

2017-05-01

The paper is focused on prediction of the average droplet radius, R, in flowing polymer blends where the droplet size is determined by dynamic equilibrium between the droplet breakup and coalescence. Expressions for the droplet breakup frequency in systems with low and high contents of the dispersed phase are derived using available theoretical and experimental results for model blends. Dependences of the coalescence probability, Pc, on system parameters, following from recent theories, is considered and approximate equation for Pc in a system with a low polydispersity in the droplet size is proposed. Equations for R in systems with low and high contents of the dispersed phase are derived. Combination of these equations predicts realistic dependence of R on the volume fraction of dispersed droplets, φ. Theoretical prediction of the ratio of R to the critical droplet radius at breakup agrees fairly well with experimental values for steadily mixed polymer blends.

Soft silicone rubber in phononic structures: Correct elastic moduli

NASA Astrophysics Data System (ADS)

Still, Tim; Oudich, M.; Auerhammer, G. K.; Vlassopoulos, D.; Djafari-Rouhani, B.; Fytas, G.; Sheng, P.

2013-09-01

We report on a combination of experiments to determine the elastic moduli of a soft poly (dimethylsiloxane) rubber that was utilized in a smart experiment on resonant phononic modes [Liu , ScienceSCIEAS0036-807510.1126/science.289.5485.1734 289, 1734 (2000)] and whose reported moduli became widely used as a model system in theoretical calculations of phononic materials. We found that the most peculiar hallmark of these values, an extremely low longitudinal sound velocity, is not supported by our experiments. Anyhow, performing theoretical band structure calculations, we can reproduce the surprising experimental findings of Liu even utilizing the correct mechanical parameters. Thus, the physical conclusions derived in the theoretical works do not require the use of an extremely low longitudinal velocity, but can be reproduced assuming only a low value of the shear modulus, in agreement with our experiments.

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.

Some effects of nonlinear variation in the directional-stability and damping-in-yawing derivatives on the lateral stability of an airplane

NASA Technical Reports Server (NTRS)

Sternfield, Leonard

1951-01-01

A theoretical investigation has been made to determine the effect of nonlinear stability derivatives on the lateral stability of an airplane. Motions were calculated on the assumption that the directional-stability and the damping-in-yawing derivatives are functions of the angle of sideslip. The application of the Laplace transform to the calculation of an airplane motion when certain types of nonlinear derivatives are present is described in detail. The types of nonlinearities assumed correspond to the condition in which the values of the directional-stability and damping-in-yawing derivatives are zero for small angle of sideslip.

Demonstrating the Gas Laws.

ERIC Educational Resources Information Center

Holko, David A.

1982-01-01

Presents a complete computer program demonstrating the relationship between volume/pressure for Boyle's Law, volume/temperature for Charles' Law, and volume/moles of gas for Avagadro's Law. The programing reinforces students' application of gas laws and equates a simulated moving piston to theoretical values derived using the ideal gas law.…

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.

Vibrational, structural and electronic properties investigation by DFT calculations and molecular docking studies with DNA topoisomerase II of strychnobrasiline type alkaloids: A theoretical approach for potentially bioactive molecules

NASA Astrophysics Data System (ADS)

Costa, Renyer A.; Oliveira, Kelson M. T.; Costa, Emmanoel Vilaça; Pinheiro, Maria L. B.

2017-10-01

A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline is presented using the Becke three-parameter Lee-Yang-Parr function (B3LYP) and 6-311G(2d,p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing close values. The calculated HOMO-LUMO gap values showed that the presence of substituents in the benzene ring influences the quantum properties which are directly related to the reactive properties. Theoretical UV spectra agreed well with the measured experimental data, with bands assigned. In addition, Natural Bond Orbitals (NBOs), Mapped molecular electrostatic potential surface (MEPS) and NLO calculations were also performed at the same theory level. The theoretical vibrational analysis revealed several characteristic vibrations that may be used as a diagnostic tool for other strychnobrasiline type alkaloids, simplifying their identification and structural characterization. Molecular docking calculations with DNA Topoisomerase II-DNA complex showed binding free energies values of -8.0 and -9.5 kcal/mol for strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline respectively, while for amsacrine, used for the treatment of leukemia, the binding free energy ΔG presented a value of -10.0 kcal/mol, suggesting that strychnobrasiline derivative alkaloids might exhibit an antineoplastic activity.

Why Liberals and Atheists Are More Intelligent

ERIC Educational Resources Information Center

Kanazawa, Satoshi

2010-01-01

The origin of values and preferences is an unresolved theoretical question in behavioral and social sciences. The Savanna-IQ Interaction Hypothesis, derived from the Savanna Principle and a theory of the evolution of general intelligence, suggests that more intelligent individuals may be more likely to acquire and espouse evolutionarily novel…

Modification of the DSN radio frequency angular tropospheric refraction model

NASA Technical Reports Server (NTRS)

Berman, A. L.

1977-01-01

The previously derived DSN Radio Frequency Angular Tropospheric Refraction Model contained an assumption which was subsequently seen to be at a variance with the theoretical basis of angular refraction. The modification necessary to correct the model is minor in that the value of a constant is changed.

Strategic Renewal and Development Implications of Organisational Effectiveness Research in Higher Education in Australia.

ERIC Educational Resources Information Center

Lysons, Art

1999-01-01

Suggests that organizational effectiveness research has made considerable progress in empirically deriving a systematic framework of theoretical and practical utility in Australian higher education. Offers a taxonomy based on the competing values framework and discusses use of inter-organizational comparisons and profiles for diagnosis in…

Strength of single-pole utility structures

Treesearch

Ronald W. Wolfe

2006-01-01

This section presents three basic methods for deriving and documenting Rn as an LTL value along with the coefficient of variation (COVR) for single-pole structures. These include the following: 1. An empirical analysis based primarily on tests of full-sized poles. 2. A theoretical analysis of mechanics-based models used in...

Critical Analysis of the Mathematical Formalism of Theoretical Physics. I. Foundations of Differential and Integral Calculus

NASA Astrophysics Data System (ADS)

Kalanov, Temur Z.

2013-04-01

Critical analysis of the standard foundations of differential and integral calculus -- as mathematical formalism of theoretical physics -- is proposed. Methodological basis of the analysis is the unity of formal logic and rational dialectics. It is shown that: (a) the foundations (i.e. d 1ptyd,;=;δ,;->;0,;δ,δ,, δ,;->;0;δ,δ,;=;δ,;->;0;f,( x;+;δ, );-;f,( x )δ,;, d,;=;δ,, d,;=;δ, where y;=;f,( x ) is a continuous function of one argument x; δ, and δ, are increments; d, and d, are differentials) not satisfy formal logic law -- the law of identity; (b) the infinitesimal quantities d,, d, are fictitious quantities. They have neither algebraic meaning, nor geometrical meaning because these quantities do not take numerical values and, therefore, have no a quantitative measure; (c) expressions of the kind x;+;d, are erroneous because x (i.e. finite quantity) and d, (i.e. infinitely diminished quantity) have different sense, different qualitative determinacy; since x;,;,,,,onst under δ,;,;,, a derivative does not contain variable quantity x and depends only on constant c. Consequently, the standard concepts ``infinitesimal quantity (uninterruptedly diminishing quantity)'', ``derivative'', ``derivative as function of variable quantity'' represent incorrect basis of mathematics and theoretical physics.

Quantitative confirmation of diffusion-limited oxidation theories

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

Gillen, K.T.; Clough, R.L.

1990-01-01

Diffusion-limited (heterogeneous) oxidation effects are often important for studies of polymer degradation. Such effects are common in polymers subjected to ionizing radiation at relatively high dose rate. To better understand the underlying oxidation processes and to aid in the planning of accelerated aging studies, it would be desirable to be able to monitor and quantitatively understand these effects. In this paper, we briefly review a theoretical diffusion approach which derives model profiles for oxygen surrounded sheets of material by combining oxygen permeation rates with kinetically based oxygen consumption expressions. The theory leads to a simple governing expression involving the oxygenmore » consumption and permeation rates together with two model parameters {alpha} and {beta}. To test the theory, gamma-initiated oxidation of a sheet of commercially formulated EPDM rubber was performed under conditions which led to diffusion-limited oxidation. Profile shapes from the theoretical treatments are shown to accurately fit experimentally derived oxidation profiles. In addition, direct measurements on the same EPDM material of the oxygen consumption and permeation rates, together with values of {alpha} and {beta} derived from the fitting procedure, allow us to quantitatively confirm for the first time the governing theoretical relationship. 17 refs., 3 figs.« less

Understanding unemployed people's job search behaviour, unemployment experience and well-being: a comparison of expectancy-value theory and self-determination theory.

PubMed

Vansteenkiste, Maarten; Lens, Willy; De Witte, Hans; Feather, N T

2005-06-01

Previous unemployment research has directly tested hypotheses derived from expectancy-value theory (EVT; Feather, 1982, 1990), but no comparative analysis has been executed with another motivational framework. In one large study with 446 unemployed people, separate analyses provided good evidence for predictions derived from both EVT and self-determination theory (SDT; Deci & Ryan, 1985, 2000). Comparative analyses indicated that the type of people's job search motivation, as conceptualized through the notions of autonomous versus controlled motivation within SDT, is an important predictor of people's unemployment experience and wellbeing, beyond people's strength of motivation assessed within EVT through expectancies of finding a job and employment value. The importance of simultaneously testing two theoretical frameworks is discussed.

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

U.S. Standard Atmosphere, 1976

NASA Technical Reports Server (NTRS)

1976-01-01

Part 1 gives the basis for computation of the main tables of atmospheric properties, including values of physical constants, conversion factors, and definitions of derived properties, including values of physical constants, conversion factors, and definitions of derived properties. Part 2 describes the model and data used up to 85 km, in the first section; and the model and data used above 85 km in the second section. The theoretical basis of the high altitude model is given in an appendix. Part 3 contains information on minor constituents in the troposphere, stratosphere, and mesosphere. The main tables of atmospheric properties to 1000 km are given in Part 4. The international system of metric units is used.

Rapid estimation of the electron correlation energy for van der Waals complexes RgX (Rg = Kr, Xe, X = Br, I)

NASA Astrophysics Data System (ADS)

Xinying, Li; Yongfang, Zhao; Xiaogong, Jing; Fengli, Liu; Fengyou, Hao

2006-01-01

We present the rules of electron correlation energies for RgX (Rg = Kr, Xe, X = Br, I) van der Waals (vdW) complex systems at CCSD(T) theoretical level with SDB-cc-pVQZ basis set by the Gaussian 98 program. A new method to derive the dispersion coefficient C6 by fitting the intermonomer electron correlation energies to C6R-6 function is introduced. The present C6 values are compared with the corresponding theoretical ones.

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.

On the Probabilistic Deployment of Smart Grid Networks in TV White Space.

PubMed

Cacciapuoti, Angela Sara; Caleffi, Marcello; Paura, Luigi

2016-05-10

To accommodate the rapidly increasing demand for wireless broadband communications in Smart Grid (SG) networks, research efforts are currently ongoing to enable the SG networks to utilize the TV spectrum according to the Cognitive Radio paradigm. To this aim, in this letter, we develop an analytical framework for the optimal deployment of multiple closely-located SG Neighborhood Area Networks (NANs) concurrently using the same TV spectrum. The objective is to derive the optimal values for both the number of NANs and their coverage. More specifically, regarding the number of NANs, we derive the optimal closed-form expression, i.e., the closed-form expression that assures the deployment of the maximum number of NANs in the considered region satisfying a given collision constraint on the transmissions of the NANs. Regarding the NAN coverage, we derive the optimal closed-form expression, i.e., the closed-form expression of the NAN transmission range that assures the maximum coverage of each NAN in the considered region satisfying the given collision constraint. All the theoretical results are derived by adopting a stochastic approach. Finally, numerical results validate the theoretical analysis.

Numerical Solutions of the Mean-Value Theorem: New Methods for Downward Continuation of Potential Fields

NASA Astrophysics Data System (ADS)

Zhang, Chong; Lü, Qingtian; Yan, Jiayong; Qi, Guang

2018-04-01

Downward continuation can enhance small-scale sources and improve resolution. Nevertheless, the common methods have disadvantages in obtaining optimal results because of divergence and instability. We derive the mean-value theorem for potential fields, which could be the theoretical basis of some data processing and interpretation. Based on numerical solutions of the mean-value theorem, we present the convergent and stable downward continuation methods by using the first-order vertical derivatives and their upward continuation. By applying one of our methods to both the synthetic and real cases, we show that our method is stable, convergent and accurate. Meanwhile, compared with the fast Fourier transform Taylor series method and the integrated second vertical derivative Taylor series method, our process has very little boundary effect and is still stable in noise. We find that the characters of the fading anomalies emerge properly in our downward continuation with respect to the original fields at the lower heights.

Interaction between polymer constituents and the structure of biopolymers

NASA Technical Reports Server (NTRS)

Rein, R.

1974-01-01

The paper reviews the current status of methods for calculating intermolecular interactions between biopolymer units. The nature of forces contributing to the various domains of intermolecular separations is investigated, and various approximations applicable in the respective regions are examined. The predictive value of current theory is tested by establishing a connection with macroscopic properties and comparing the theoretical predicted values with those derived from experimental data. This has led to the introduction of a statistical model describing DNA.

Large-deflection theory for end compression of long rectangular plates rigidly clamped along two edges

NASA Technical Reports Server (NTRS)

Levy, Samuel; Krupen, Philip

1943-01-01

The von Karman equations for flat plates are solved beyond the buckling load up to edge strains equal to eight time the buckling strain, for the extreme case of rigid clamping along the edges parallel to the load. Deflections, bending stresses, and membrane stresses are given as a function of end compressive load. The theoretical values of effective width are compared with the values derived for simple support along the edges parallel to the load. The increases in effective width due to rigid clamping drops from about 20 percent near the buckling strain to about 8 percent at an edge strain equal to eight times the buckling strain. Experimental values of effective width in the elastic range reported in NACA Technical Note No. 684 are between the theoretical curves for the extremes of simple support and rigid clamping.

Effect of sample volume on metastable zone width and induction time

NASA Astrophysics Data System (ADS)

Kubota, Noriaki

2012-04-01

The metastable zone width (MSZW) and the induction time, measured for a large sample (say>0.1 L) are reproducible and deterministic, while, for a small sample (say<1 mL), these values are irreproducible and stochastic. Such behaviors of MSZW and induction time were theoretically discussed both with stochastic and deterministic models. Equations for the distribution of stochastic MSZW and induction time were derived. The average values of stochastic MSZW and induction time both decreased with an increase in sample volume, while, the deterministic MSZW and induction time remained unchanged. Such different behaviors with variation in sample volume were explained in terms of detection sensitivity of crystallization events. The average values of MSZW and induction time in the stochastic model were compared with the deterministic MSZW and induction time, respectively. Literature data reported for paracetamol aqueous solution were explained theoretically with the presented models.

Nano Cu interaction with single amino acid tyrosine derived self-assemblies; study through XRD, AFM, confocal Raman microscopy, SERS and DFT methods

NASA Astrophysics Data System (ADS)

Govindhan, Raman; Karthikeyan, Balakrishnan

2017-12-01

3,5-Bis(trifluoromethyl)benzylamine derivatives of single amino acid tyrosine produced self-assembled nanotubes (BTTNTs) as simple Phe-Phe. It has been observed that tyrosine derivative gives exclusively micro and nano tubes irrespective of the concentration of the precursor monomer. However, the introduced xenobiotic trifluoromethyl group (TFM) present in key backbone positionsof the self assembly gives the specific therapeutic function has been highlighted. Herein this work study of such self assembled nanotubes were studied through experimental and theoretical methods. The interaction of nanocopper cluster with the nanotubes (Cu@BTTNTs) were extensively studied by various methods like XRD, AFM, confocal Raman microscopy, SERS and theoretical methods like Mulliken's atomic charge analysis. SERS reveals that the interactions of Cu cluster with NH2, OH, NH and phenyl ring π-electrons system of BTTNTs. DFT studies gave the total dipole moment values of Cu@BTTNTs and explained the nature of interaction.

A quantitative analysis of weak intermolecular interactions & quantum chemical calculations (DFT) of novel chalcone derivatives

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

Chavda, Bhavin R., E-mail: chavdabhavin9@gmail.com; Dubey, Rahul P.; Patel, Urmila H.

The novel chalcone derivatives have widespread applications in material science and medicinal industries. The density functional theory (DFT) is used to optimized the molecular structure of the three chalcone derivatives (M-I, II, III). The observed discrepancies between the theoretical and experimental (X-ray data) results attributed to different environments of the molecules, the experimental values are of the molecule in solid state there by subjected to the intermolecular forces, like non-bonded hydrogen bond interactions, where as isolated state in gas phase for theoretical studies. The lattice energy of all the molecules have been calculated using PIXELC module in Coulomb –London –Paulimore » (CLP) package and is partitioned into corresponding coulombic, polarization, dispersion and repulsion contributions. Lattice energy data confirm and strengthen the finding of the X-ray results that the weak but significant intermolecular interactions like C-H…O, Π- Π and C-H… Π plays an important role in the stabilization of crystal packing.« less

Elastic constants and pressure derivative of elastic constants of Si1-xGex solid solution

NASA Astrophysics Data System (ADS)

Jivani, A. R.; Baria, J. K.; Vyas, P. S.; Jani, A. R.

2013-02-01

Elastic properties of Si1-xGex solid solution with arbitrary (atomic) concentration (x) are studied using the pseudo-alloy atom model based on the pseudopotential theory and on the higher-order perturbation scheme with the application of our own proposed model potential. We have used local-field correction function proposed by Sarkar et al to study Si-Ge system. The Elastic constants and pressure derivatives of elastic constants of the solid solution is investigated with different concentration x of Ge. It is found in the present study that the calculated numerical values of the aforesaid physical properties of Si-Ge system are function of x. The elastic constants (C11, C12 and C44) decrease linearly with increase in concentration x and pressure derivative of elastic constants (C11, C12 and C44) increase with the concentration x of Ge. This study provides better set of theoretical results for such solid solution for further comparison either with theoretical or experimental results.

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.

Enthalpies of Formation of Hydrazine and Its Derivatives.

PubMed

Dorofeeva, Olga V; Ryzhova, Oxana N; Suchkova, Taisiya A

2017-07-20

Enthalpies of formation, Δ f H 298 ° , in both the gas and condensed phase, and enthalpies of sublimation or vaporization have been estimated for hydrazine, NH 2 NH 2 , and its 36 various derivatives using quantum chemical calculations. The composite G4 method has been used along with isodesmic reaction schemes to derive a set of self-consistent high-accuracy gas-phase enthalpies of formation. To estimate the enthalpies of sublimation and vaporization with reasonable accuracy (5-20 kJ/mol), the method of molecular electrostatic potential (MEP) has been used. The value of Δ f H 298 ° (NH 2 NH 2 ,g) = 97.0 ± 3.0 kJ/mol was determined from 75 isogyric reactions involving about 50 reference species; for most of these species, the accurate Δ f H 298 ° (g) values are available in Active Thermochemical Tables (ATcT). The calculated value is in excellent agreement with the reported results of the most accurate models based on coupled cluster theory (97.3 kJ/mol, the average of six calculations). Thus, the difference between the values predicted by high-level theoretical calculations and the experimental value of Δ f H 298 ° (NH 2 NH 2 ,g) = 95.55 ± 0.19 kJ/mol recommended in the ATcT and other comprehensive reference sources is sufficiently large and requires further investigation. Different hydrazine derivatives have been also considered in this work. For some of them, both the enthalpy of formation in the condensed phase and the enthalpy of sublimation or vaporization are available; for other compounds, experimental data for only one of these properties exist. Evidence of accuracy of experimental data for the first group of compounds was provided by the agreement with theoretical Δ f H 298 ° (g) value. The unknown property for the second group of compounds was predicted using the MEP model. This paper presents a systematic comparison of experimentally determined enthalpies of formation and enthalpies of sublimation or vaporization with the results of calculations. Because of relatively large uncertainty in the estimated enthalpies of sublimation, it was not always possible to evaluate the accuracy of the experimental values; however, this model allowed us to detect large errors in the experimental data, as in the case of 5,5'-hydrazinebistetrazole. The enthalpies of formation and enthalpies of sublimation or vaporization have been predicted for the first time for ten hydrazine derivatives with no experimental data. A recommended set of self-consistent experimental and calculated gas-phase enthalpies of formation of hydrazine derivatives can be used as reference Δ f H 298 ° (g) values to predict the enthalpies of formation of various hydrazines by means of isodesmic reactions.

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.

Optimized tuner selection for engine performance estimation

NASA Technical Reports Server (NTRS)

Simon, Donald L. (Inventor); Garg, Sanjay (Inventor)

2013-01-01

A methodology for minimizing the error in on-line Kalman filter-based aircraft engine performance estimation applications is presented. This technique specifically addresses the underdetermined estimation problem, where there are more unknown parameters than available sensor measurements. A systematic approach is applied to produce a model tuning parameter vector of appropriate dimension to enable estimation by a Kalman filter, while minimizing the estimation error in the parameters of interest. Tuning parameter selection is performed using a multi-variable iterative search routine which seeks to minimize the theoretical mean-squared estimation error. Theoretical Kalman filter estimation error bias and variance values are derived at steady-state operating conditions, and the tuner selection routine is applied to minimize these values. The new methodology yields an improvement in on-line engine performance estimation accuracy.

Stellar granulation as seen in disk-integrated intensity. II. Theoretical scaling relations compared with observations

NASA Astrophysics Data System (ADS)

Samadi, R.; Belkacem, K.; Ludwig, H.-G.; Caffau, E.; Campante, T. L.; Davies, G. R.; Kallinger, T.; Lund, M. N.; Mosser, B.; Baglin, A.; Mathur, S.; Garcia, R. A.

2013-11-01

Context. A large set of stars observed by CoRoT and Kepler shows clear evidence for the presence of a stellar background, which is interpreted to arise from surface convection, i.e., granulation. These observations show that the characteristic time-scale (τeff) and the root-mean-square (rms) brightness fluctuations (σ) associated with the granulation scale as a function of the peak frequency (νmax) of the solar-like oscillations. Aims: We aim at providing a theoretical background to the observed scaling relations based on a model developed in Paper I. Methods: We computed for each 3D model the theoretical power density spectrum (PDS) associated with the granulation as seen in disk-integrated intensity on the basis of the theoretical model published in Paper I. For each PDS we derived the associated characteristic time (τeff) and the rms brightness fluctuations (σ) and compared these theoretical values with the theoretical scaling relations derived from the theoretical model and the measurements made on a large set of Kepler targets. Results: We derive theoretical scaling relations for τeff and σ, which show the same dependence on νmax as the observed scaling relations. In addition, we show that these quantities also scale as a function of the turbulent Mach number (ℳa) estimated at the photosphere. The theoretical scaling relations for τeff and σ match the observations well on a global scale. Quantitatively, the remaining discrepancies with the observations are found to be much smaller than previous theoretical calculations made for red giants. Conclusions: Our modelling provides additional theoretical support for the observed variations of σ and τeff with νmax. It also highlights the important role of ℳa in controlling the properties of the stellar granulation. However, the observations made with Kepler on a wide variety of stars cannot confirm the dependence of our scaling relations on ℳa. Measurements of the granulation background and detections of solar-like oscillations in a statistically sufficient number of cool dwarf stars will be required for confirming the dependence of the theoretical scaling relations with ℳa. Appendices are available in electronic form at http://www.aanda.org

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.

The compressibility and the capacitance coefficient of helium-oxygen atmospheres.

PubMed

Imbert, G; Dejours, P; Hildwein, G

1982-12-01

The capacitance coefficient beta of an ideal gas mixture depends only on its temperature T, and its value is derived from the ideal gas law (i.e., beta = 1/RT, R being the ideal gas constant). But real gases behave as ideal gases only at low pressures, and this would not be the case in deep diving. High pressures of helium-oxygen are used in human and animal experimental dives (up to 7 or 12 MPa or more, respectively). At such pressures deviations from the ideal gas law cannot be neglected in hyperbaric atmospheres with respect to current accuracy of measuring instruments. As shown both theoretically and experimentally by this study, the non-ideal nature of helium-oxygen has a significant effect on the capacitance coefficient of hyperbaric atmospheres. The theoretical study is based on interaction energy in either homogeneous (He-He and O2-O2) or heterogeneous (He-O2) molecular pairs, and on the virial equation of state for gas mixtures. The experimental study is based on weight determination of samples of known volume of binary helium-oxygen mixtures, which are prepared in well-controlled pressure and temperature conditions. Our experimental results are in good agreement with theoretical predictions. 1) The helium compressibility factor ZHe increases linearly with pressure [ZHe = 1 + 0.0045 P (in MPa) at 30 degrees C]; and 2) in same temperature and pressure conditions (T = 303 K and P = 0.1 to 15 MPa), the same value for Z is valid for a helium-oxygen binary mixture and for pure helium. As derived from the equation of state of real gases, the capacitance coefficient is inversely related to Z (beta = 1/ZRT); therefore, for helium-oxygen mixtures, this coefficient would decrease with increasing pressure. A table is given for theoretical values of helium-oxygen capacitance coefficient, at pressures ranging from 0.1 to 15.0 MPa and at temperatures ranging from 25 degrees C to 37 degrees C.

Prediction of drug transport processes using simple parameters and PLS statistics. The use of ACD/logP and ACD/ChemSketch descriptors.

PubMed

Osterberg, T; Norinder, U

2001-01-01

A method of modelling and predicting biopharmaceutical properties using simple theoretically computed molecular descriptors and multivariate statistics has been investigated for several data sets related to solubility, IAM chromatography, permeability across Caco-2 cell monolayers, human intestinal perfusion, brain-blood partitioning, and P-glycoprotein ATPase activity. The molecular descriptors (e.g. molar refractivity, molar volume, index of refraction, surface tension and density) and logP were computed with ACD/ChemSketch and ACD/logP, respectively. Good statistical models were derived that permit simple computational prediction of biopharmaceutical properties. All final models derived had R(2) values ranging from 0.73 to 0.95 and Q(2) values ranging from 0.69 to 0.86. The RMSEP values for the external test sets ranged from 0.24 to 0.85 (log scale).

Theoretical analysis, design and development of a 27-MHz folded loop antenna as a potential applicator in hyperthermia treatment.

PubMed

Kouloulias, Vassilis; Karanasiou, Irene; Giamalaki, Melina; Matsopoulos, George; Kouvaris, John; Kelekis, Nikolaos; Uzunoglu, Nikolaos

2015-02-01

A hyperthermia system using a folded loop antenna applicator at 27 MHz for soft tissue treatment was investigated both theoretically and experimentally to evaluate its clinical value. The electromagnetic analysis of a 27-MHz folded loop antenna for use in human tissue was based on a customised software tool and led to the design and development of the proposed hyperthermia system. The system was experimentally validated using specific absorption rate (SAR) distribution estimations through temperature distribution measurements of a muscle tissue phantom after electromagnetic exposure. Various scenarios for optimal antenna positioning were also performed. Comparison of the theoretical and experimental analysis results shows satisfactory agreement. The SAR level of 50% reaches 8 cm depth in the tissue phantom. Thus, based on the maximum observed SAR values that were of the order of 100 W/kg, the antenna specified is suitable for deep tumour heating. Theoretical and experimental SAR distribution results as derived from this study are in agreement. The proposed folded loop antenna seems appropriate for use in hyperthermia treatment, achieving proper planning and local treatment of deeply seated affected areas and lesions.

The FERRUM Project: Experimental Transition Probabilities of [Fe II] and Astrophysical Applications

NASA Technical Reports Server (NTRS)

Hartman, H.; Derkatch, A.; Donnelly, M. P.; Gull, T.; Hibbert, A.; Johannsson, S.; Lundberg, H.; Mannervik, S.; Norlin, L. -O.; Rostohar, D.

2002-01-01

We report on experimental transition probabilities for thirteen forbidden [Fe II] lines originating from three different metastable Fe II levels. Radiative lifetimes have been measured of two metastable states by applying a laser probing technique on a stored ion beam. Branching ratios for the radiative decay channels, i.e. M1 and E2 transitions, are derived from observed intensity ratios of forbidden lines in astrophysical spectra and compared with theoretical data. The lifetimes and branching ratios are combined to derive absolute transition probabilities, A-values. We present the first experimental lifetime values for the two Fe II levels a(sup 4)G(sub 9/2) and b(sup 2)H(sub 11/2) and A-values for 13 forbidden transitions from a(sup 6)S(sub 5/2), a(sup 4)G(sub 9/2) and b(sup 4)D(sub 7/2) in the optical region. A discrepancy between the measured and calculated values of the lifetime for the b(sup 2)H(sub 11/2) level is discussed in terms of level mixing. We have used the code CIV3 to calculate transition probabilities of the a(sup 6)D-a(sup 6)S transitions. We have also studied observational branching ratios for lines from 5 other metastable Fe II levels and compared them to calculated values. A consistency in the deviation between calibrated observational intensity ratios and theoretical branching ratios for lines in a wider wavelength region supports the use of [Fe II] lines for determination of reddening.

Prediction of Anxiety Symptoms in Preschool-Aged Children: Examination of Maternal and Paternal Perspectives

ERIC Educational Resources Information Center

Edwards, Susan L.; Rapee, Ronald M.; Kennedy, Susan

2010-01-01

Background: Little is known about risk factors for anxiety in young children. The current study investigated the value of a set of theoretically derived risk factors to predict symptoms of anxiety in a sample of preschool-aged children. Methods: Mothers (n = 632) and fathers (n = 249) completed questionnaires twice, 12 months apart. Measures were…

Analysis of surface sputtering on a quantum statistical basis

NASA Technical Reports Server (NTRS)

Wilhelm, H. E.

1975-01-01

Surface sputtering is explained theoretically by means of a 3-body sputtering mechanism involving the ion and two surface atoms of the solid. By means of quantum-statistical mechanics, a formula for the sputtering ratio S(E) is derived from first principles. The theoretical sputtering rate S(E) was found experimentally to be proportional to the square of the difference between incident ion energy and the threshold energy for sputtering of surface atoms at low ion energies. Extrapolation of the theoretical sputtering formula to larger ion energies indicates that S(E) reaches a saturation value and finally decreases at high ion energies. The theoretical sputtering ratios S(E) for wolfram, tantalum, and molybdenum are compared with the corresponding experimental sputtering curves in the low energy region from threshold sputtering energy to 120 eV above the respective threshold energy. Theory and experiment are shown to be in good agreement.

Theoretical Analysis and Design of Ultrathin Broadband Optically Transparent Microwave Metamaterial Absorbers

PubMed Central

Deng, Ruixiang; Li, Meiling; Muneer, Badar; Zhu, Qi; Shi, Zaiying; Song, Lixin; Zhang, Tao

2018-01-01

Optically Transparent Microwave Metamaterial Absorber (OTMMA) is of significant use in both civil and military field. In this paper, equivalent circuit model is adopted as springboard to navigate the design of OTMMA. The physical model and absorption mechanisms of ideal lightweight ultrathin OTMMA are comprehensively researched. Both the theoretical value of equivalent resistance and the quantitative relation between the equivalent inductance and equivalent capacitance are derived for design. Frequency-dependent characteristics of theoretical equivalent resistance are also investigated. Based on these theoretical works, an effective and controllable design approach is proposed. To validate the approach, a wideband OTMMA is designed, fabricated, analyzed and tested. The results reveal that high absorption more than 90% can be achieved in the whole 6~18 GHz band. The fabricated OTMMA also has an optical transparency up to 78% at 600 nm and is much thinner and lighter than its counterparts. PMID:29324686

Theoretical Analysis and Design of Ultrathin Broadband Optically Transparent Microwave Metamaterial Absorbers.

PubMed

Deng, Ruixiang; Li, Meiling; Muneer, Badar; Zhu, Qi; Shi, Zaiying; Song, Lixin; Zhang, Tao

2018-01-11

Optically Transparent Microwave Metamaterial Absorber (OTMMA) is of significant use in both civil and military field. In this paper, equivalent circuit model is adopted as springboard to navigate the design of OTMMA. The physical model and absorption mechanisms of ideal lightweight ultrathin OTMMA are comprehensively researched. Both the theoretical value of equivalent resistance and the quantitative relation between the equivalent inductance and equivalent capacitance are derived for design. Frequency-dependent characteristics of theoretical equivalent resistance are also investigated. Based on these theoretical works, an effective and controllable design approach is proposed. To validate the approach, a wideband OTMMA is designed, fabricated, analyzed and tested. The results reveal that high absorption more than 90% can be achieved in the whole 6~18 GHz band. The fabricated OTMMA also has an optical transparency up to 78% at 600 nm and is much thinner and lighter than its counterparts.

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.

Antileishmanial activity study and theoretical calculations for 4-amino-1,2,4-triazole derivatives

NASA Astrophysics Data System (ADS)

Süleymanoğlu, Nevin; Ünver, Yasemin; Ustabaş, Reşat; Direkel, Şahin; Alpaslan, Gökhan

2017-09-01

4-amino-1,2,4-triazole derivatives; 4-amino-1-((5-mercapto-1,3,4-oxadiazole-2-yl)methyl)-3-(thiophene-2-ylmethyl)-1H-1,2,4-triazole-5(4H)-one (1) and 4-amino-1-((4-amino-5 mercapto-4H-1,2,4-triazole-3-yl)methyl)-3-(thiophene-2-ylmethyl)-1H-1,2,4-triazole-5(4H)-one (2) were studied theoretically by Density Functional Theory (DFT) method with 6-311++G(d,p) basis set, structural and some spectroscopic parameters were determined. Significant differences between the experimental and calculated values of vibrational frequencies and chemical shifts were explained by the presence of intermolecular (Ssbnd H⋯O and Ssbnd H⋯N type) hydrogen bonds in structures. The Molecular Electrostatic Potential (MEP) maps obtained at B3LYP/6-311G++(d,p) support the existence of hydrogen bonds. Compounds were tested against to Leishmania infantum promastigots by microdilution broth assay with Alamar Blue Dye. Antileishmanial activity of 4-amino-1,2,4-triazole derivative (2) is remarkable.

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.

Linear and nonlinear analysis of fluid slosh dampers

NASA Astrophysics Data System (ADS)

Sayar, B. A.; Baumgarten, J. R.

1982-11-01

A vibrating structure and a container partially filled with fluid are considered coupled in a free vibration mode. To simplify the mathematical analysis, a pendulum model to duplicate the fluid motion and a mass-spring dashpot representing the vibrating structure are used. The equations of motion are derived by Lagrange's energy approach and expressed in parametric form. For a wide range of parametric values the logarithmic decrements of the main system are calculated from theoretical and experimental response curves in the linear analysis. However, for the nonlinear analysis the theoretical and experimental response curves of the main system are compared. Theoretical predictions are justified by experimental observations with excellent agreement. It is concluded finally that for a proper selection of design parameters, containers partially filled with viscous fluids serve as good vibration dampers.

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.

Against the empirical viability of the Deutsch-Wallace-Everett approach to quantum mechanics

NASA Astrophysics Data System (ADS)

Dawid, Richard; Thébault, Karim P. Y.

2014-08-01

The subjective Everettian approach to quantum mechanics presented by Deutsch and Wallace fails to constitute an empirically viable theory of quantum phenomena. The decision theoretic implementation of the Born rule realized in this approach provides no basis for rejecting Everettian quantum mechanics in the face of empirical data that contradicts the Born rule. The approach of Greaves and Myrvold, which provides a subjective implementation of the Born rule as well but derives it from empirical data rather than decision theoretic arguments, avoids the problem faced by Deutsch and Wallace and is empirically viable. However, there is good reason to cast doubts on its scientific value.

Optimal Tuner Selection for Kalman Filter-Based Aircraft Engine Performance Estimation

NASA Technical Reports Server (NTRS)

Simon, Donald L.; Garg, Sanjay

2010-01-01

A linear point design methodology for minimizing the error in on-line Kalman filter-based aircraft engine performance estimation applications is presented. This technique specifically addresses the underdetermined estimation problem, where there are more unknown parameters than available sensor measurements. A systematic approach is applied to produce a model tuning parameter vector of appropriate dimension to enable estimation by a Kalman filter, while minimizing the estimation error in the parameters of interest. Tuning parameter selection is performed using a multi-variable iterative search routine which seeks to minimize the theoretical mean-squared estimation error. This paper derives theoretical Kalman filter estimation error bias and variance values at steady-state operating conditions, and presents the tuner selection routine applied to minimize these values. Results from the application of the technique to an aircraft engine simulation are presented and compared to the conventional approach of tuner selection. Experimental simulation results are found to be in agreement with theoretical predictions. The new methodology is shown to yield a significant improvement in on-line engine performance estimation accuracy

You have more capital than you think.

PubMed

Merton, Robert C

2005-11-01

Senior executives typically delegate the responsibility for managing a firm's derivatives portfolio to in-house financial experts and the company's financial advisers. That's a strategic blunder, argues this Nobel laureate, because the inventiveness of modern financial markets makes it possible for companies to double or even triple their capacity to invest in their strategic assets and competencies. Risks fall into two categories: either a company adds value by assuming them on behalf of its shareholders or it does not. By hedging or insuring against non-value-adding risks with derivative securities and contracts, thereby removing them from what the author calls the risk balance sheet, managers can release equity capital for assuming more value-adding risk. This is not just a theoretical possibility. One innovation-the interest rate swap, introduced about 20 years ago-has already enabled the banking industry to dramatically increase its capacity for adding value to each dollar of invested equity capital. With the range of derivative instruments growing, there is no reason why other companies could not similarly remove strategic risks, potentially creating billions of dollars in shareholder value. The possibilities are especially important for private companies that have no access to public equity markets and therefore cannot easily increase their equity capital by issuing more shares. The author describes how derivative contracts of various kinds are already being employed strategically to mitigate or eliminate various risks. He also shows how companies can use the risk balance sheet to identify risks they should not bear directly and to determine how much equity capacity they can release for assuming more value-adding risk.

Method and apparatus for sensor fusion

NASA Technical Reports Server (NTRS)

Krishen, Kumar (Inventor); Shaw, Scott (Inventor); Defigueiredo, Rui J. P. (Inventor)

1991-01-01

Method and apparatus for fusion of data from optical and radar sensors by error minimization procedure is presented. The method was applied to the problem of shape reconstruction of an unknown surface at a distance. The method involves deriving an incomplete surface model from an optical sensor. The unknown characteristics of the surface are represented by some parameter. The correct value of the parameter is computed by iteratively generating theoretical predictions of the radar cross sections (RCS) of the surface, comparing the predicted and the observed values for the RCS, and improving the surface model from results of the comparison. Theoretical RCS may be computed from the surface model in several ways. One RCS prediction technique is the method of moments. The method of moments can be applied to an unknown surface only if some shape information is available from an independent source. The optical image provides the independent information.

The role of polarization coulomb field scattering in the electron mobility of AlGaN/AlN/GaN heterostructure field-effect transistors

NASA Astrophysics Data System (ADS)

Liu, Yan; Lin, Zhaojun; Zhao, Jingtao; Yang, Ming; Shi, Wenjing; Lv, Yuanjie; Feng, Zhihong

2016-04-01

The electron mobility for the prepared AlGaN/AlN/GaN heterostructure field-effect transistor (HFET) with the ratio of the gate length to the drain-to-source distance being less than 1/2 has been studied by comparing the measured electron mobility with the theoretical value. The measured electron mobility is derived from the measured capacitance-voltage (C-V) and current-voltage (I-V) characteristics, and the theoretical mobility is determined by using Matthiessen's law, involving six kinds of important scattering mechanisms. For the prepared device at room temperature, longitudinal optical phonon scattering (LO scattering) was found to have a remarkable effect on the value of the electron mobility, and polarization Coulomb field scattering (PCF scattering ) was found to be important to the changing trend of the electron mobility versus the two-dimensional electron gas (2DEG) density.

A biomimetic high-capacity phenazine-based anolyte for aqueous organic redox flow batteries

NASA Astrophysics Data System (ADS)

Hollas, Aaron; Wei, Xiaoliang; Murugesan, Vijayakumar; Nie, Zimin; Li, Bin; Reed, David; Liu, Jun; Sprenkle, Vincent; Wang, Wei

2018-06-01

Aqueous soluble organic (ASO) redox-active materials have recently attracted significant attention as alternatives to traditional transition metal ions in redox flow batteries (RFB). However, reported reversible capacities of ASO are often substantially lower than their theoretical values based on the reported maximum solubilities. Here, we describe a phenazine-based ASO compound with an exceptionally high reversible capacity that exceeds 90% of its theoretical value. By strategically modifying the phenazine molecular structure, we demonstrate an increased solubility from near-zero with pristine phenazine to as much as 1.8 M while also shifting its redox potential by more than 400 mV. An RFB based on a phenazine derivative (7,8-dihydroxyphenazine-2-sulfonic acid) at its near-saturation concentration exhibits an operating voltage of 1.4 V with a reversible anolyte capacity of 67 Ah l-1 and a capacity retention of 99.98% per cycle over 500 cycles.

Novel aldehyde and thiosemicarbazone derivatives: Synthesis, spectroscopic characterization, structural studies and molecular docking studies

NASA Astrophysics Data System (ADS)

Karakurt, Tuncay; Tahtaci, Hakan; Subasi, Nuriye Tuna; Er, Mustafa; Ağar, Erbil

2016-12-01

In this study our purpose is that, synthesis and characterization of compounds containing the aldehyde and thiosemicarbazone groups and comparison of the theoretical results with the experimental results. The structures of all synthesized compounds were elucidated by IR, 1H NMR, 13C NMR, elemental analyses techniques. The structure of compound (4) (C9H8N4O2S) was also elucidated by X-ray diffraction analysis. In addition, the theoretical IR spectrum, 1H NMR and 13C NMR chemical shift values, frontier molecular orbital values (FMO) of these molecules were analyzed by using Becke-3- Lee-Yang-Parr (B3LYP) method with LanL2DZ basis set. Finally, molecular docking studies were performed on synthesized compounds using the 4DKI beta-lactam protein structure to determine the potential binding mode of inhibitors.

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.

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.

Formation of Nitrogen Bubbles During Solidification of Duplex Stainless Steels

NASA Astrophysics Data System (ADS)

Dai, Kaiju; Wang, Bo; Xue, Fei; Liu, Shanshan; Huang, Junkai; Zhang, Jieyu

2018-04-01

The nucleation and growth of nitrogen bubbles for duplex stainless steels are of great significance for the formation mechanism of bubbles during solidification. In the current study, numerical method and theoretical analysis of formula derivation were used to study the formation of nitrogen bubbles during solidification. The critical sizes of the bubble for homogeneous nucleation and heterogeneous nucleation at the solid-liquid interface during solidification were derived theoretically by the classical nucleation theory. The results show that the calculated values for the solubility of nitrogen in duplex stainless steel are in good agreement with the experimental values which are quoted by references: for example, when the temperature T = 1823 K and the nitrogen partial pressure P_{{N2 }} = 40P^{Θ} , the calculated value (0.8042 wt pct) for the solubility of Fe-12Cr alloy nitrogen in molten steel is close to the experimental value (0.780 wt pct). Moreover, the critical radii for homogeneous nucleation and heterogeneous nucleation are identical during solidification. On the one hand, with the increasing temperature or the melt depth, the critical nucleation radius of bubbles at the solid-liquid interface increases, but the bubble growth rate decreases. On the other hand, with the decreasing initial content of nitrogen or the cooling rate, the critical nucleation radius of bubbles at the solid-liquid interface increases, but the bubble growth rate decreases. Furthermore, when the melt depth is greater than the critical depth, which is determined by the technological conditions, the change in the Gibbs free energy for the nucleation is not conducive enough to form new bubbles.

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.

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.

Multiscale analysis of the CMB temperature derivatives

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

Marcos-Caballero, A.; Martínez-González, E.; Vielva, P., E-mail: marcos@ifca.unican.es, E-mail: martinez@ifca.unican.es, E-mail: vielva@ifca.unican.es

2017-02-01

We study the Planck CMB temperature at different scales through its derivatives up to second order, which allows one to characterize the local shape and isotropy of the field. The problem of having an incomplete sky in the calculation and statistical characterization of the derivatives is addressed in the paper. The analysis confirms the existence of a low variance in the CMB at large scales, which is also noticeable in the derivatives. Moreover, deviations from the standard model in the gradient, curvature and the eccentricity tensor are studied in terms of extreme values on the data. As it is expected,more » the Cold Spot is detected as one of the most prominent peaks in terms of curvature, but additionally, when the information of the temperature and its Laplacian are combined, another feature with similar probability at the scale of 10{sup o} is also observed. However, the p -value of these two deviations increase above the 6% when they are referred to the variance calculated from the theoretical fiducial model, indicating that these deviations can be associated to the low variance anomaly. Finally, an estimator of the directional anisotropy for spinorial quantities is introduced, which is applied to the spinors derived from the field derivatives. An anisotropic direction whose probability is <1% is detected in the eccentricity tensor.« less

Structure of indazole N1-oxide derivatives studied by X-ray, theoretical methods, 1H, 13C, 15N NMR and EI/MS

NASA Astrophysics Data System (ADS)

Gerpe, Alejandra; Piro, Oscar E.; Cerecetto, Hugo; González, Mercedes

2007-12-01

A series of indazole N1-oxide derivatives has been spectroscopically studied in solution using 1H, 13C, and 15N NMR based on pulsed field gradient selected PFG 1H sbnd X (X = 13C and 15N) gHMQC and gHMBC experiments. Some indazoles were prepared using a new methodology to compare its spectral and structural data with the indazole N1-oxide parent compounds. The 13C resonances of the indazole N1-oxide carbon 3 and 7a demonstrate the N-oxide push-electron capability. The 15N resonances of the indazole N-oxide, nitrogen 1, are near to 30 ppm more shielded than the corresponding values in the indazole heterocycle (deoxygenated form). Moreover, the structures of one indazole and one indazole N-oxide were unambiguously confirmed by X-ray crystallography. The solid state structures were contrasted with the theoretical ones obtained in vacuo at different calculus level. The aromaticity of the derivatives was studied analyzing the H sbnd H coupling constants of indazole's aromatic hydrogens and measuring C sbnd C distances in the solid state. The fragmentation that takes place in EI/MS was gathered for all the indazole N-oxide derivatives and the general fragmentation pattern analyzed.

Delta13C values of grasses as a novel indicator of pollution by fossil-fuel-derived greenhouse gas CO2 in urban areas.

PubMed

Lichtfouse, Eric; Lichtfouse, Michel; Jaffrézic, Anne

2003-01-01

A novel fossil fuel pollution indicator based on the 13C/12C isotopic composition of plants has been designed. This bioindicator is a promising tool for future mapping of the sequestration of fossil fuel CO2 into urban vegetation. Theoretically, plants growing in fossil-fuel-CO2-contaminated areas, such as major cities, industrial centers, and highway borders, should assimilate a mixture of global atmospheric CO2 of delta13C value of -8.02 per thousand and of fossil fuel CO2 of average delta13C value of -27.28 per thousand. This isotopic difference should, thus, be recorded in plant carbon. Indeed, this study reveals that grasses growing near a major highway in Paris, France, have strikingly depleted delta13C values, averaging at -35.08 per thousand, versus rural grasses that show an average delta13C value of -30.59 per thousand. A simple mixing model was used to calculate the contributions of fossil-fuel-derived CO2 to the plant tissue. Calculation based on contaminated and noncontaminated isotopic end members shows that urban grasses assimilate up to 29.1% of fossil-fuel-CO2-derived carbon in their tissues. The 13C isotopic composition of grasses thus represents a promising new tool for the study of the impact of fossil fuel CO2 in major cities.

Dispositional logic

NASA Technical Reports Server (NTRS)

Le Balleur, J. C.

1988-01-01

The applicability of conventional mathematical analysis (based on the combination of two-valued logic and probability theory) to problems in which human judgment, perception, or emotions play significant roles is considered theoretically. It is shown that dispositional logic, a branch of fuzzy logic, has particular relevance to the common-sense reasoning typical of human decision-making. The concepts of dispositionality and usuality are defined analytically, and a dispositional conjunctive rule and dispositional modus ponens are derived.

Characterization, photophysical and DFT calculation study on 2-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline ligand.

PubMed

Jayabharathi, Jayaraman; Thanikachalam, Venugopal; Venkatesh Perumal, Marimuthu

2012-09-01

The synthesized imidazole derivative 2-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-1H-imidazo[4,5-f][1,10] phenanthroline (dfpmpip) has been characterized using IR, mass, (1)H, (13)C NMR and elemental analysis. The photophysical properties of dfpmpip have been studied using UV-visible and fluorescence spectroscopy in different solvents. The solvent effect on the absorption and fluorescence bands has been analyzed by a multi-component linear regression. Theoretically calculated bond lengths, bond angles and dihedral angles are found to be slightly higher than that of X-ray Diffraction (XRD) values of its parent compound. The charge distribution has been calculated from the atomic charges by non-linear optical (NLO) and natural bond orbital (NBO) analysis. Since the synthesized imidazole derivative has the largest μ(g)β(0) value, the reported imidazole can be used as potential NLO material. The energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels and the molecular electrostatic potential (MEP) energy surface studies evidenced the existence of intramolecular charge transfer (ICT) within the molecule. Theoretical calculations regarding the chemical potential (μ), hardness (η) and electrophilicity index (ω) have also been calculated. Copyright © 2012 Elsevier B.V. All rights reserved.

Magnetostriction and magnetoelastic quantum oscillations in P-type lead telluride

NASA Technical Reports Server (NTRS)

Thompson, T. E.; Aron, P. R.; Chandrasekhar, B. S.; Langenberg, D. N.

1972-01-01

A detailed experimental and theoretical study of quantum oscillations in the magnetostriction and Young's modulus of p-PbTe is presented. The valance band of PbTe is approximated by a spheroidal, nonparabolic model in which the effects of strain on the valance band parameters are described by a deformation potential model. Using appropriate thermodynamic derivatives of the modified Lifshitz-Kosevich expression for the oscillatory parts of the electronic free energy, it is shown that both types of oscillations arise mainly from relative shifts of the valance band maxima due to shear strains, accompanied by intervalley charge transfer. Band parameters derived from the periods, phases, and spin splitting of the oscillations are in generally good agreement with values reported by other workers. A detailed comparison is made of the experimentally observed oscillation amplitudes with those predicted by theory, and satisfactory agreement is found. The ratio of the amplitudes of the two effects yields a value of the valance band deformation potential in good agreement with a value found from piezoresistance experiments by Burke.

Probabilistic dual heuristic programming-based adaptive critic

NASA Astrophysics Data System (ADS)

Herzallah, Randa

2010-02-01

Adaptive critic (AC) methods have common roots as generalisations of dynamic programming for neural reinforcement learning approaches. Since they approximate the dynamic programming solutions, they are potentially suitable for learning in noisy, non-linear and non-stationary environments. In this study, a novel probabilistic dual heuristic programming (DHP)-based AC controller is proposed. Distinct to current approaches, the proposed probabilistic (DHP) AC method takes uncertainties of forward model and inverse controller into consideration. Therefore, it is suitable for deterministic and stochastic control problems characterised by functional uncertainty. Theoretical development of the proposed method is validated by analytically evaluating the correct value of the cost function which satisfies the Bellman equation in a linear quadratic control problem. The target value of the probabilistic critic network is then calculated and shown to be equal to the analytically derived correct value. Full derivation of the Riccati solution for this non-standard stochastic linear quadratic control problem is also provided. Moreover, the performance of the proposed probabilistic controller is demonstrated on linear and non-linear control examples.

The Anomalous Accretion Disk of the Cataclysmic Variable RW Sextantis

NASA Astrophysics Data System (ADS)

Linnell, Albert P.; Godon, P.; Hubeny, I.; Sion, E. M.; Szkody, P.

2011-01-01

The standard model for stable Cataclysmic Variable (CV) accretion disks (Frank, King and Raine 1992) derives an explicit analytic expression for the disk effective temperature as function of radial distance from the white dwarf (WD). That model specifies that the effective temperature, Teff(R), varies with R as ()0.25, where () represents a combination of parameters including R, the mass transfer rate M(dot), and other parameters. It is well known that fits of standard model synthetic spectra to observed CV spectra find almost no instances of agreement. We have derived a generalized expression for the radial temperature gradient, which preserves the total disk luminosity as function of M(dot) but permits a different exponent from the theoretical value of 0.25, and have applied it to RW Sex (Linnell et al.,2010,ApJ, 719,271). We find an excellent fit to observed FUSE and IUE spectra for an exponent of 0.125, curiously close to 1/2 the theoretical value. Our annulus synthetic spectra, combined to represent the accretion disk, were produced with program TLUSTY, were non-LTE and included H, He, C, Mg, Al, Si, and Fe as explicit ions. We illustrate our results with a plot showing the failure to fit RW Sex for a range of M(dot) values, our model fit to the observations, and a chi2 plot showing the selection of the exponent 0.125 as the best fit for the M(dot) range shown. (For the final model parameters see the paper cited.)

Energy-transfer processes in Yb:Tm-doped KY3F10, LiYF4, and BaY2F8 single crystals for laser operation at 1.5 and 2.3 μm

NASA Astrophysics Data System (ADS)

Braud, A.; Girard, S.; Doualan, J. L.; Thuau, M.; Moncorgé, R.; Tkachuk, A. M.

2000-02-01

Energy-transfer processes have been quantitatively studied in various Tm:Yb-doped fluoride crystals. A comparison between the three host crystals which have been examined (KY3F10, LiYF4, and BaY2F8) shows clearly that the efficiency of the Yb-->Tm energy transfers is larger in KY3F10 than in LiYF4 or BaY2F8. The dependence of the energy-transfer parameters upon the codopant concentrations has been experimentally measured and compared with the results calculated on the basis of migration-assisted energy-transfer models. Using these energy-transfer parameters and a rate equation model, we have performed a theoretical calculation of the laser thresholds for the 3H4-->3F4 and 3H4-->3H5 laser transitions of the Tm ion around 1.5 and 2.3 μm, respectively. Laser experiments performed at 1.5 μm in Yb:Tm:LiYF4 then led to laser threshold values in good agreement with those derived theoretically. Based on these results, optimized values for the Yb and Tm dopant concentrations for typical values of laser cavity and pump modes were finally derived to minimize the threshold pump powers for the laser transitions around 1.5 and 2.3 μm.

Spreading dynamics of a SIQRS epidemic model on scale-free networks

NASA Astrophysics Data System (ADS)

Li, Tao; Wang, Yuanmei; Guan, Zhi-Hong

2014-03-01

In order to investigate the influence of heterogeneity of the underlying networks and quarantine strategy on epidemic spreading, a SIQRS epidemic model on the scale-free networks is presented. Using the mean field theory the spreading dynamics of the virus is analyzed. The spreading critical threshold and equilibria are derived. Theoretical results indicate that the critical threshold value is significantly dependent on the topology of the underlying networks and quarantine rate. The existence of equilibria is determined by threshold value. The stability of disease-free equilibrium and the permanence of the disease are proved. Numerical simulations confirmed the analytical results.

Explicit robust schemes for implementation of a class of principal value-based constitutive models: Symbolic and numeric implementation

NASA Technical Reports Server (NTRS)

Arnold, S. M.; Saleeb, A. F.; Tan, H. Q.; Zhang, Y.

1993-01-01

The issue of developing effective and robust schemes to implement a class of the Ogden-type hyperelastic constitutive models is addressed. To this end, special purpose functions (running under MACSYMA) are developed for the symbolic derivation, evaluation, and automatic FORTRAN code generation of explicit expressions for the corresponding stress function and material tangent stiffness tensors. These explicit forms are valid over the entire deformation range, since the singularities resulting from repeated principal-stretch values have been theoretically removed. The required computational algorithms are outlined, and the resulting FORTRAN computer code is presented.

Remote sensing reflectance and inherent optical properties of oceanic waters derived from above-water measurements

NASA Astrophysics Data System (ADS)

Lee, Zhongping; Carder, Kendall L.; Steward, Robert G.; Peacock, Thomas G.; Davis, Curtiss O.; Mueller, James L.

1997-02-01

Remote-sensing reflectance and inherent optical properties of oceanic properties of oceanic waters are important parameters for ocean optics. Due to surface reflectance, Rrs or water-leaving radiance is difficult to measure from above the surface. It usually is derived by correcting for the reflected skylight in the measured above-water upwelling radiance using a theoretical Fresnel reflectance value. As it is difficult to determine the reflected skylight, there are errors in the Q and E derived Rrs, and the errors may get bigger for high chl_a coastal waters. For better correction of the reflected skylight,w e propose the following derivation procedure: partition the skylight into Rayleigh and aerosol contributions, remove the Rayleigh contribution using the Fresnel reflectance, and correct the aerosol contribution using an optimization algorithm. During the process, Rrs and in-water inherent optical properties are derived at the same time. For measurements of 45 sites made in the Gulf of Mexico and Arabian Sea with chl_a concentrations ranging from 0.07 to 49 mg/m3, the derived Rrs and inherent optical property values were compared with those from in-water measurements. These results indicate that for the waters studied, the proposed algorithm performs quite well in deriving Rrs and in- water inherent optical properties from above-surface measurements for clear and turbid waters.

A novel series of 1, 4-Dihydropyridine (DHP) derivatives bearing thiazolidin-4-one: From synthesis to structure

NASA Astrophysics Data System (ADS)

Bade, Tahseen S.; Ebrahimi, Hossein Pasha; Alsalim, Tahseen A.; Titinchi, Salam J. J.; Abbo, Hanna S.; Bolandnazar, Zeinab; Ebrahimi, Amirpasha

2017-06-01

A novel series of 1, 4-Dihydropyridine (DHP) thiazolidin-4-one compounds derived from dihydropyridine hydrazones Schiff bases with thioglycolic acid were synthesized through an efficient Hantzsch reaction and experimentally characterized by spectral methods using IR, 1H NMR, 13C NMR, and mass spectroscopic methods. Herein, DHPs were synthesized by an improved Hantzsch procedure in the excellent yields by three different conditions including reflux condensation, fusion, and the microwave irradiation. An additional comparison of applied methodology routes was used to confirm the advantages including short reaction time, good yields, and operational simplicity. Furthermore, the structural and electronic properties of the studied molecules were theoretically investigated by performing density functional theory (DFT) to access reliable results to the experimental values. The molecular geometry, HOMO, and LUMO of the studied compounds were calculated. The theoretical 13C chemical shift results were also calculated using the gauge independent atomic orbital (GIAO) approach and their respective linear correlations were obtained.

Probability Weighting Functions Derived from Hyperbolic Time Discounting: Psychophysical Models and Their Individual Level Testing.

PubMed

Takemura, Kazuhisa; Murakami, Hajime

2016-01-01

A probability weighting function (w(p)) is considered to be a nonlinear function of probability (p) in behavioral decision theory. This study proposes a psychophysical model of probability weighting functions derived from a hyperbolic time discounting model and a geometric distribution. The aim of the study is to show probability weighting functions from the point of view of waiting time for a decision maker. Since the expected value of a geometrically distributed random variable X is 1/p, we formulized the probability weighting function of the expected value model for hyperbolic time discounting as w(p) = (1 - k log p)(-1). Moreover, the probability weighting function is derived from Loewenstein and Prelec's (1992) generalized hyperbolic time discounting model. The latter model is proved to be equivalent to the hyperbolic-logarithmic weighting function considered by Prelec (1998) and Luce (2001). In this study, we derive a model from the generalized hyperbolic time discounting model assuming Fechner's (1860) psychophysical law of time and a geometric distribution of trials. In addition, we develop median models of hyperbolic time discounting and generalized hyperbolic time discounting. To illustrate the fitness of each model, a psychological experiment was conducted to assess the probability weighting and value functions at the level of the individual participant. The participants were 50 university students. The results of individual analysis indicated that the expected value model of generalized hyperbolic discounting fitted better than previous probability weighting decision-making models. The theoretical implications of this finding are discussed.

Synthesis, spectroscopic, crystal structure, biological activities and theoretical studies of 2-[(2E)-2-(2-chloro-6-fluorobenzylidene)hydrazinyl]pyridine

NASA Astrophysics Data System (ADS)

Dilek Özçelik, Nefise; Tunç, Tuncay; Çatak Çelik, Raziye; Erzengin, Mahmut; Özışık, Hacı

2017-05-01

We report in this paper the synthesis, spectroscopic, crystal structure, biological activities and theoretical results of the title compound. The crystal structure was defined by the X-ray diffraction (XRD) method. In addition, this newly synthesized hydrazone derivative was also subjected to its possible antioxidant activity with free radical scavenging ability of 2,2-diphenyl-1-picrylhydrazyl (DPPH) radicals using butylated hydroxytoluene (BHT) as standard antioxidant. The structural calculations were performed by the density functional theory using the B3LYP method with 6-311++G(2d,2p) basis set. The calculated values were compared with experimental results.

Reddening, distance modulus and age of the globular cluster NGC 6121 (M4) from the properties of RR Lyrae variables

NASA Astrophysics Data System (ADS)

Caputo, F.; Castellani, V.; Quarta, M. L.

1985-02-01

It is shown that pulsational properties of RR Lyrae variables in globular clusters can be used to put theoretical constraints on the values of cluster reddening and distance modulus. By requiring that the HR diagram location of pulsators agrees with the period distribution observed and with the theoretical boundaries of the instability strip, reddening and distance modulus of the globular cluster M4 are derived as a (slow) function of the pulsator masses. Thus, a best guess is presented for the cluster age (t = 12.2 billion years), some evidence for a non-canonical evolutionary having been taken into account.

Property Values as a Measure of Neighborhoods: An Application of Hedonic Price Theory.

PubMed

Leonard, Tammy; Powell-Wiley, Tiffany M; Ayers, Colby; Murdoch, James C; Yin, Wenyuan; Pruitt, Sandi L

2016-07-01

Researchers measuring relationships between neighborhoods and health have begun using property appraisal data as a source of information about neighborhoods. Economists have developed a rich tool kit to understand how neighborhood characteristics are quantified in appraisal values. This tool kit principally relies on hedonic (implicit) price models and has much to offer regarding the interpretation and operationalization of property appraisal data-derived neighborhood measures, which goes beyond the use of appraisal data as a measure of neighborhood socioeconomic status. We develop a theoretically informed hedonic-based neighborhood measure using residuals of a hedonic price regression applied to appraisal data in a single metropolitan area. We describe its characteristics, reliability in different types of neighborhoods, and correlation with other neighborhood measures (i.e., raw neighborhood appraisal values, census block group poverty, and observed property characteristics). We examine the association between all neighborhood measures and body mass index. The hedonic-based neighborhood measure was correlated in the expected direction with block group poverty rate and observed property characteristics. The neighborhood measure and average raw neighborhood appraisal value, but not census block group poverty, were associated with individual body mass index. We draw theoretically consistent methodology from the economics literature on hedonic price models to demonstrate how to leverage the implicit valuation of neighborhoods contained in publicly available appraisal data. Consistent measurement and application of the hedonic-based neighborhood measures in epidemiology will improve understanding of the relationships between neighborhoods and health. Researchers should proceed with a careful use of appraisal values utilizing theoretically informed methods such as this one.

Simple radiative transfer model for relationships between canopy biomass and reflectance

NASA Technical Reports Server (NTRS)

Park, J. K.; Deering, D. W.

1982-01-01

A modified Kubelka-Munk model has been utilized to derive useful equations for the analysis of apparent canopy reflectance. Based on the solution to the model simple working equations were formulated by employing reflectance characteristic parameters. The relationships derived show the asymptotic nature of reflectance data that is typically observed in remote sensing studies of plant biomass. They also establish the range of expected apparent canopy reflectance values for specific plant canopy types. The usefulness of the simplified equations was demonstrated by the exceptionally close fit of the theoretical curves to two separately acquired data sets for alfalfa and shortgrass prairie canopies.

A comprehensive study of the optoelectronic properties of donor-acceptor based derivatives of 1,3,4-oxadiazole

NASA Astrophysics Data System (ADS)

Joshi, Ankita; Ramachandran, C. N.

2017-07-01

A variety of 1,3,4-oxadiazole derivatives based on electron- donor pyrrole and -acceptor nitro groups are modelled. Various isomers of pyrole-oxadiazole-nitro unit and its dimer linked to substituted and unsubstituted phenyl group are studied using the dispersion corrected density functional theoretical method. The electron density distribution in frontier orbitals of the phenyl-spacer compounds bearing amino and phenylamino groups indicates the possibility of intramolecular charge transfer. The isomers of phenyl-spacer compounds absorb in visible region of electromagnetic spectrum. The compounds show high values of light harvesting efficiency, despite the weak anchoring nature of nitro groups.

The Mimetic Finite Element Method and the Virtual Element Method for elliptic problems with arbitrary regularity.

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

Manzini, Gianmarco

2012-07-13

We develop and analyze a new family of virtual element methods on unstructured polygonal meshes for the diffusion problem in primal form, that use arbitrarily regular discrete spaces V{sub h} {contained_in} C{sup {alpha}} {element_of} N. The degrees of freedom are (a) solution and derivative values of various degree at suitable nodes and (b) solution moments inside polygons. The convergence of the method is proven theoretically and an optimal error estimate is derived. The connection with the Mimetic Finite Difference method is also discussed. Numerical experiments confirm the convergence rate that is expected from the theory.

The Mexican American Cultural Values scales for Adolescents and Adults

PubMed Central

Knight, George P.; Gonzales, Nancy A.; Saenz, Delia S.; Bonds, Darya D.; Germán, Miguelina; Deardorff, Julianna; Roosa, Mark W.; Updegraff, Kimberly A.

2009-01-01

This research evaluates the properties of a measure of culturally linked values of Mexican Americans in early adolescence and adulthood. The items measure were derived from qualitative data provided by focus groups in which Mexican Americans’ (adolescents, mothers and fathers) perceptions of key values were discussed. The focus groups and a preliminary item refinement resulted in the fifty-item Mexican American Cultural Values Scales (identical for adolescents and adults) that includes nine value subscales. Analyses of data from two large previously published studies sampling Mexican American adolescents, mothers, and fathers provided evidence of the expected two correlated higher order factor structures, reliability, and construct validity of the subscales of the Mexican American Cultural Values Scales as indicators of values that are frequently associated with Mexican/Mexican American culture. The utility of this measure for use in longitudinal research, and in resolving some important theoretical questions regarding dual cultural adaptation, are discussed. PMID:20644653

Design and Analyze a New Measuring Lift Device for Fin Stabilizers Using Stiffness Matrix of Euler-Bernoulli Beam

PubMed Central

Liang, Lihua; Sun, Mingxiao; Shi, Hongyu; Luan, Tiantian

2017-01-01

Fin-angle feedback control is usually used in conventional fin stabilizers, and its actual anti-rolling effect is difficult to reach theoretical design requirements. Primarily, lift of control torque is a theoretical value calculated by static hydrodynamic characteristics of fin. However, hydrodynamic characteristics of fin are dynamic while fin is moving in waves. As a result, there is a large deviation between actual value and theoretical value of lift. Firstly, the reasons of deviation are analyzed theoretically, which could avoid a variety of interference factors and complex theoretical derivations. Secondly, a new device is designed for direct measurement of actual lift, which is composed of fin-shaft combined mechanism and sensors. This new device can make fin-shaft not only be the basic function of rotating fin, but also detect actual lift. Through analysis using stiffness matrix of Euler-Bernoulli beam, displacement of shaft-core end is measured instead of lift which is difficult to measure. Then quantitative relationship between lift and displacement is defined. Three main factors are analyzed with quantitative relationship. What is more, two installation modes of sensors and a removable shaft-end cover are proposed according to hydrodynamic characteristics of fin. Thus the new device contributes to maintenance and measurement. Lastly, the effectiveness and accuracy of device are verified by contrasting calculation and simulation on the basis of actual design parameters. And the new measuring lift method can be proved to be effective through experiments. The new device is achieved from conventional fin stabilizers. Accordingly, the reliability of original equipment is inherited. The alteration of fin stabilizers is minor, which is suitable for engineering application. In addition, the flexural properties of fin-shaft are digitized with analysis of stiffness matrix. This method provides theoretical support for engineering application by carrying out finite element analysis with computers. PMID:28046122

Probabilistic choice models in health-state valuation research: background, theories, assumptions and applications.

PubMed

Arons, Alexander M M; Krabbe, Paul F M

2013-02-01

Interest is rising in measuring subjective health outcomes, such as treatment outcomes that are not directly quantifiable (functional disability, symptoms, complaints, side effects and health-related quality of life). Health economists in particular have applied probabilistic choice models in the area of health evaluation. They increasingly use discrete choice models based on random utility theory to derive values for healthcare goods or services. Recent attempts have been made to use discrete choice models as an alternative method to derive values for health states. In this article, various probabilistic choice models are described according to their underlying theory. A historical overview traces their development and applications in diverse fields. The discussion highlights some theoretical and technical aspects of the choice models and their similarity and dissimilarity. The objective of the article is to elucidate the position of each model and their applications for health-state valuation.

Antiplasmodial Drugs in the Gas Phase: A CID and DFT Study of Quinolon-4( 1H)-Imine Derivatives

NASA Astrophysics Data System (ADS)

Amorim Madeira, Paulo J.; Sitoe, Ana Raquel Fernandes; Gonçalves, Daniel; Rodrigues, Tiago; Guedes, Rita C.; Lopes, Francisca; Moreira, Rui; Bronze, M. Rosário

2014-09-01

The gas-phase behavior of 12 quinolon-4( 1H)-imine derivatives with antiplasmodial activity was investigated using electrospray ionization tandem mass spectrometry together with collision induced dissociation and density functional theory (DFT) calculations. The most probable protonation site was predicted by calculating the proton affinity (PA) values for each possible protonation site and it was found to be the imine nitrogen for all compounds under study. Fragmentation pathways of the protonated molecules were proposed and the assignment of product ion structures was performed taking into account theoretical calculations. The nature of the quinoline substituent was found to influence the gas-phase behavior of the compounds under study. The data acquired allowed to bracket the proton affinity of the quinolin-4-imine scaffold, which can be a useful starting point to choose appropriate references for determining PA values of this scaffold.

Reaction Cross Sections for 8He and 14B on Proton target for the Separation of Proton and Neutron Density Distributions

NASA Astrophysics Data System (ADS)

Tanaka, Masaomi; Fukuda, Mitsunori; Nishimura, Daiki; Suzuki, Shinji; Takechi, Maya; Mihara, Mototsugu; Matsuta, Kensaku; Morita, Yusuke; Kamisho, Yasuto; Ohno, Junichi; Kanbe, Ryosuke; Yamaoka, Shintaro; Watanabe, Kota; Ohtsubo, Takashi; Izumikawa, Takuji; Nagashima, Masayuki; Honma, Akira; Murooka, Daiki; Suzuki, Takashi; Yamaguchi, Takayuki; Kohno, Junpei; Yamaki, Sayaka; Matsunaga, Satoshi; Kinno, Shunpei; Taguchi, Yoshimasa; Kitagawa, Atsushi; Fukuda, Shigekazu; Sato, Shinji

We utilized the proton-neutron asymmetry of nucleon-nucleon total cross sections in the intermediate energy region (σ pn ne σ pp( nn )) to obtain the information of proton and neutron distributions respectively. We have measured reaction cross sections (σR) for 14B and 8He on proton targets as isospin asymmetric targets in addition to symmetric ones. Proton and neutron density distributions were derived respectively through the χ2-fitting procedure with the modified Glauber calculation. The result suggests a necessity for 14B of a long tail, and also a necessity for 8He of a neutron tail. Root-mean-square proton, neutron and matter radii for 14B and 8He are also derived. Each radius is consistent with some of the other experimental values and also with some of the several theoretical values.

Isotopic abundances of Hg in mercury stars inferred from the Hg II line at 3984 A

NASA Technical Reports Server (NTRS)

White, R. E.; Vaughan, A. H., Jr.; Preston, G. W.; Swings, J. P.

1976-01-01

Wavelengths of the Hg II absorption feature at 3984 A in 30 Hg stars are distributed uniformly from the value for the terrestrial mix to a value that corresponds to nearly pure Hg-204. The wavelengths are correlated loosely with effective temperatures inferred from Q(UBV). Relative isotopic abundances derived from partially resolved profiles of the 3984-A line in iota CrB, chi Lup, and HR 4072 suggest that mass-dependent fractionation has occurred in all three stars. It is supposed that such fractionation occurs in all Hg stars, and a scheme whereby isotopic compositions can be inferred from a comparison of stellar wavelengths and equivalent widths with those calculated for a family of fractionated isotopic mixes. Theoretical profiles calculated for the derived isotopic composition agree well with high-resolution interferometric profiles obtained for three of the stars.

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.

Axisymmetric Eigenmodes of Spheroidal Pure Electron Plasmas

NASA Astrophysics Data System (ADS)

Kawai, Yosuke; Saitoh, Haruhiko; Yoshida, Zensho; Kiwamoto, Yasuhito

2010-11-01

The axisymmetric electrostatic eigenmodes of spheroidal pure electron plasmas have been studied experimentally. It is confirmed that the observed spheroidal plasma attains a theoretically expected equilibrium density distribution, with the exception of a low-density halo distribution surrounding the plasma. When the eigenmode frequency observed for the plasma is compared with the frequency predicted by the dispersion relation derived under ideal conditions wherein the temperature is zero and the boundary is located at an infinite distance from the plasma, it is observed that the absolute value of the observed frequency is systematically higher than the theoretical prediction. Experimental examinations and numerical calculations indicate that the upward shift of the eigenmode frequency cannot be accounted for solely by the finite temperature effect, but is significantly affected by image charges induced on the conducting boundary and the resulting distortion of the density profile from the theoretical expectation.

Dispositional logic

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

Zadeh, L.A.

1988-01-01

The applicability of conventional mathematical analysis (based on the combination of two-valued logic and probability theory) to problems in which human judgment, perception, or emotions play significant roles is considered theoretically. It is shown that dispositional logic, a branch of fuzzy logic, has particular relevance to the common-sense reasoning typical of human decision-making. The concepts of dispositionality and usuality are defined analytically, and a dispositional conjunctive rule and dispositional modus ponens are derived. 7 references.

Regarding the Charmed-Strange Member of the 23 S 1 Meson State

PubMed Central

Feng, Xue-Chao; Chen, Jing

2013-01-01

By employing the mass relations derived from the mass matrix and Regge trajectory, we investigate the masses of charmed and charmed-strange members of the 23 S 1 meson. The masses are compared with the values predicted by other theoretical approaches and experimental data. The results may be useful for the discovery of the unobserved meson and the determination of the quantum number of the newly discovered states. PMID:24250272

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.

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.

Efficient algorithms for analyzing the singularly perturbed boundary value problems of fractional order

NASA Astrophysics Data System (ADS)

Sayevand, K.; Pichaghchi, K.

2018-04-01

In this paper, we were concerned with the description of the singularly perturbed boundary value problems in the scope of fractional calculus. We should mention that, one of the main methods used to solve these problems in classical calculus is the so-called matched asymptotic expansion method. However we shall note that, this was not achievable via the existing classical definitions of fractional derivative, because they do not obey the chain rule which one of the key elements of the matched asymptotic expansion method. In order to accommodate this method to fractional derivative, we employ a relatively new derivative so-called the local fractional derivative. Using the properties of local fractional derivative, we extend the matched asymptotic expansion method to the scope of fractional calculus and introduce a reliable new algorithm to develop approximate solutions of the singularly perturbed boundary value problems of fractional order. In the new method, the original problem is partitioned into inner and outer solution equations. The reduced equation is solved with suitable boundary conditions which provide the terminal boundary conditions for the boundary layer correction. The inner solution problem is next solved as a solvable boundary value problem. The width of the boundary layer is approximated using appropriate resemblance function. Some theoretical results are established and proved. Some illustrating examples are solved and the results are compared with those of matched asymptotic expansion method and homotopy analysis method to demonstrate the accuracy and efficiency of the method. It can be observed that, the proposed method approximates the exact solution very well not only in the boundary layer, but also away from the layer.

Coding stimulus amplitude by correlated neural activity

NASA Astrophysics Data System (ADS)

Metzen, Michael G.; Ávila-Åkerberg, Oscar; Chacron, Maurice J.

2015-04-01

While correlated activity is observed ubiquitously in the brain, its role in neural coding has remained controversial. Recent experimental results have demonstrated that correlated but not single-neuron activity can encode the detailed time course of the instantaneous amplitude (i.e., envelope) of a stimulus. These have furthermore demonstrated that such coding required and was optimal for a nonzero level of neural variability. However, a theoretical understanding of these results is still lacking. Here we provide a comprehensive theoretical framework explaining these experimental findings. Specifically, we use linear response theory to derive an expression relating the correlation coefficient to the instantaneous stimulus amplitude, which takes into account key single-neuron properties such as firing rate and variability as quantified by the coefficient of variation. The theoretical prediction was in excellent agreement with numerical simulations of various integrate-and-fire type neuron models for various parameter values. Further, we demonstrate a form of stochastic resonance as optimal coding of stimulus variance by correlated activity occurs for a nonzero value of noise intensity. Thus, our results provide a theoretical explanation of the phenomenon by which correlated but not single-neuron activity can code for stimulus amplitude and how key single-neuron properties such as firing rate and variability influence such coding. Correlation coding by correlated but not single-neuron activity is thus predicted to be a ubiquitous feature of sensory processing for neurons responding to weak input.

Problems of comparing blood glucose molality and molarity determined with an Omni, an EML 105 and an Ebio analyser.

PubMed

Haeckel, Rainer; Hänecke, Petra

2003-07-01

The comparability between glucose concentrations measured in various sample systems is still a matter of debate. Decision limits are usually determined in venous plasma and then converted to either blood or to the aqueous compartment (activity). The conversion factors recommended have not yet been generally accepted. In the present study, glucose concentrations were determined in blood and plasma with an Ebio analyser (molarity) and in the aqueous compartment with both an EML 105 and an Omni (molality). All analytical results were referred to the same aqueous standard solution. The Ebio results agreed with reference method values in control materials. Concentrations determined in the various sample systems from patients (molarity) correlated well with the molality values measured either with the EML or the Omni. However, the mean values of the EML were not consistent with those derived theoretically by considering the different water content. With the Omni, only molality values in whole blood appeared plausible, but not in plasma, although the two sample systems should provide identical molality values. The EML results were almost identical in whole blood and plasma. Theoretically, glucose molality would be the ideal diagnostic quantity. However, no diagnostic advantage of molality determined in whole blood with the Omni vs. molarity values could be detected in a group of 40 non-diabetic and 27 diabetic subjects.

Synthesis, spectroscopic analysis and theoretical study of new pyrrole-isoxazoline derivatives

NASA Astrophysics Data System (ADS)

Rawat, Poonam; Singh, R. N.; Baboo, Vikas; Niranjan, Priydarshni; Rani, Himanshu; Saxena, Rajat; Ahmad, Sartaj

2017-02-01

In the present work, we have efficiently synthesized the pyrrole-isoxazoline derivatives (4a-d) by cyclization of substituted 4-chalconylpyrrole (3a-d) with hydroxylamine hydrochloride. The reactivity of substituted 4-chalconylpyrrole (3a-d), towards nucleophiles hydroxylamine hydrochloride was evaluated on the basis of electrophilic reactivity descriptors (fk+, sk+, ωk+) and they were found to be high at unsaturated β carbon of chalconylpyrrole indicating its more proneness to nucleophilic attack and thereby favoring the formation of reported new pyrrole-isoxazoline compounds (4a-d). The structures of newly synthesized pyrrole-isoxazoline derivatives were derived from IR, 1H NMR, Mass, UV-Vis and elemental analysis. All experimental spectral data corroborate well with the calculated spectral data. The FT-IR analysis shows red shifts in vN-H and vC = O stretching due to dimer formation through intermolecular hydrogen bonding. On basis set superposition error correction, the intermolecular interaction energy for (4a-d) is found to be 10.10, 9.99, 10.18, 11.01 and 11.19 kcal/mol respectively. The calculated first hyperpolarizability (β0) values of (4a-d) molecules are in the range of 7.40-9.05 × 10-30 esu indicating their suitability for non-linear optical (NLO) applications. Experimental spectral results, theoretical data, analysis of chalcone intermediates and pyrrole-isoxazolines find usefulness in advancement of pyrrole-azole chemistry.

How to derive biological information from the value of the normalization constant in allometric equations.

PubMed

Kaitaniemi, Pekka

2008-04-09

Allometric equations are widely used in many branches of biological science. The potential information content of the normalization constant b in allometric equations of the form Y = bX(a) has, however, remained largely neglected. To demonstrate the potential for utilizing this information, I generated a large number of artificial datasets that resembled those that are frequently encountered in biological studies, i.e., relatively small samples including measurement error or uncontrolled variation. The value of X was allowed to vary randomly within the limits describing different data ranges, and a was set to a fixed theoretical value. The constant b was set to a range of values describing the effect of a continuous environmental variable. In addition, a normally distributed random error was added to the values of both X and Y. Two different approaches were then used to model the data. The traditional approach estimated both a and b using a regression model, whereas an alternative approach set the exponent a at its theoretical value and only estimated the value of b. Both approaches produced virtually the same model fit with less than 0.3% difference in the coefficient of determination. Only the alternative approach was able to precisely reproduce the effect of the environmental variable, which was largely lost among noise variation when using the traditional approach. The results show how the value of b can be used as a source of valuable biological information if an appropriate regression model is selected.

Quantitative Studies of the Optical and UV Spectra of Galactic Early B Supergiants

NASA Technical Reports Server (NTRS)

Searle, S. C.; Prinja, R. K.; Massa, D.; Ryans, R.

2008-01-01

We undertake an optical and ultraviolet spectroscopic analysis of a sample of 20 Galactic B0-B5 supergiants of luminosity classes Ia, Ib, Iab, and II. Fundamental stellar parameters are obtained from optical diagnostics and a critical comparison of the model predictions to observed UV spectral features is made. Methods. Fundamental parameters (e.g., T(sub eff), log L(sub *), mass-loss rates and CNO abundances) are derived for individual stars using CMFGEN, a nLTE, line-blanketed model atmosphere code. The impact of these newly derived parameters on the Galactic B supergiant Ten scale, mass discrepancy, and wind-momentum luminosity relation is examined. Results. The B supergiant temperature scale derived here shows a reduction of about 1000-3000 K compared to previous results using unblanketed codes. Mass-loss rate estimates are in good agreement with predicted theoretical values, and all of the 20 BO-B5 supergiants analysed show evidence of CNO processing. A mass discrepancy still exists between spectroscopic and evolutionary masses, with the largest discrepancy occuring at log (L/(solar)L approx. 5.4. The observed WLR values calculated for B0-B0.7 supergiants are higher than predicted values, whereas the reverse is true for B1-B5 supergiants. This means that the discrepancy between observed and theoretical values cannot be resolved by adopting clumped (i.e., lower) mass-loss rates as for O stars. The most surprising result is that, although CMFGEN succeeds in reproducing the optical stellar spectrum accurately, it fails to precisely reproduce key UV diagnostics, such as the N v and C IV P Cygni profiles. This problem arises because the models are not ionised enough and fail to reproduce the full extent of the observed absorption trough of the P Cygni profiles. Conclusions. Newly-derived fundamental parameters for early B supergiants are in good agreement with similar work in the field. The most significant discovery, however, is the failure of CMFGEN to predict the correct ionisation fraction for some ions. Such findings add further support to revising the current standard model of massive star winds, as our understanding of these winds is incomplete without a precise knowledge of the ionisation structure and distribution of clumping in the wind. Key words. techniques: spectroscopic - stars: mass-loss - stars: supergiants - stars: abundances - stars: atmospheres - stars: fundamental parameters

Europium s-process Signature at Close-to-solar Metallicity in Stardust SiC Grains from Asymptotic Giant Branch Stars

NASA Astrophysics Data System (ADS)

Ávila, Janaína N.; Ireland, Trevor R.; Lugaro, Maria; Gyngard, Frank; Zinner, Ernst; Cristallo, Sergio; Holden, Peter; Rauscher, Thomas

2013-05-01

Individual mainstream stardust silicon carbide (SiC) grains and a SiC-enriched bulk sample from the Murchison carbonaceous meteorite have been analyzed by the Sensitive High Resolution Ion Microprobe-Reverse Geometry for Eu isotopes. The mainstream grains are believed to have condensed in the outflows of ~1.5-3 M ⊙ carbon-rich asymptotic giant branch (AGB) stars with close-to-solar metallicity. The 151Eu fractions [fr(151Eu) = 151Eu/(151Eu+153Eu)] derived from our measurements are compared with previous astronomical observations of carbon-enhanced metal-poor stars enriched in elements made by slow neutron captures (the s-process). Despite the difference in metallicity between the parent stars of the grains and the metal-poor stars, the fr(151Eu) values derived from our measurements agree well with fr(151Eu) values derived from astronomical observations. We have also compared the SiC data with theoretical predictions of the evolution of Eu isotopic ratios in the envelope of AGB stars. Because of the low Eu abundances in the SiC grains, the fr(151Eu) values derived from our measurements show large uncertainties, in most cases being larger than the difference between solar and predicted fr(151Eu) values. The SiC aggregate yields a fr(151Eu) value within the range observed in the single grains and provides a more precise result (fr(151Eu) = 0.54 ± 0.03, 95% conf.), but is approximately 12% higher than current s-process predictions. The AGB models can match the SiC data if we use an improved formalism to evaluate the contribution of excited nuclear states in the calculation of the 151Sm(n, γ) stellar reaction rate.

Intelligence and homosexuality.

PubMed

Kanazawa, Satoshi

2012-09-01

The origin of preferences and values is an unresolved theoretical problem in behavioural sciences. The Savanna-IQ Interaction Hypothesis, derived from the Savanna Principle and a theory of the evolution of general intelligence, suggests that more intelligent individuals are more likely to acquire and espouse evolutionarily novel preferences and values than less intelligent individuals, but general intelligence has no effect on the acquisition and espousal of evolutionarily familiar preferences and values. Ethnographies of traditional societies suggest that exclusively homosexual behaviour was probably rare in the ancestral environment, so the Hypothesis would predict that more intelligent individuals are more likely to identify themselves as homosexual and engage in homosexual behaviour. Analyses of three large, nationally representative samples (two of which are prospectively longitudinal) from two different nations confirm the prediction.

A piecewise mass-spring-damper model of the human breast.

PubMed

Cai, Yiqing; Chen, Lihua; Yu, Winnie; Zhou, Jie; Wan, Frances; Suh, Minyoung; Chow, Daniel Hung-Kay

2018-01-23

Previous models to predict breast movement whilst performing physical activities have, erroneously, assumed uniform elasticity within the breast. Consequently, the predicted displacements have not yet been satisfactorily validated. In this study, real time motion capture of the natural vibrations of a breast that followed, after raising and allowing it to fall freely, revealed an obvious difference in the vibration characteristics above and below the static equilibrium position. This implied that the elastic and viscous damping properties of a breast could vary under extension or compression. Therefore, a new piecewise mass-spring-damper model of a breast was developed with theoretical equations to derive values for its spring constants and damping coefficients from free-falling breast experiments. The effective breast mass was estimated from the breast volume extracted from a 3D body scanned image. The derived spring constant (k a  = 73.5 N m -1 ) above the static equilibrium position was significantly smaller than that below it (k b  = 658 N m -1 ), whereas the respective damping coefficients were similar (c a  = 1.83 N s m -1 , c b  = 2.07 N s m -1 ). These values were used to predict the nipple displacement during bare-breasted running for validation. The predicted and experimental results had a 2.6% or less root-mean-square-error of the theoretical and experimental amplitudes, so the piecewise mass-spring-damper model and equations were considered to have been successfully validated. This provides a theoretical basis for further research into the dynamic, nonlinear viscoelastic properties of different breasts and the prediction of external forces for the necessary breast support during different sports activities. Copyright © 2017 Elsevier Ltd. All rights reserved.

Critical thickness ratio for buckled and wrinkled fruits and vegetables

NASA Astrophysics Data System (ADS)

Dai, Hui-Hui; Liu, Yang

2014-11-01

This work aims at establishing the geometrical constraint for buckled and wrinkled shapes by modeling a fruit/vegetable with exocarp and sarcocarp as a hyperelastic layer-substrate structure subjected to uniaxial compression. A careful analysis on the derived bifurcation condition leads to the finding of a critical thickness ratio which separates the buckling and wrinkling modes, and remarkably, which is independent of the material stiffnesses. More specifically, it is found that if the thickness ratio is smaller than this critical value a fruit/vegetable should be in a buckled shape (under a sufficient stress); if a fruit/vegetable is in a wrinkled shape the thickness ratio is always larger than this critical value. To verify the theoretical prediction, we consider four types of buckled fruits/vegetables and four types of wrinkled fruits/vegetables with three samples in each type. The geometrical parameters for the 24 samples are measured and it is found that indeed all the data fall into the theoretically predicted buckling or wrinkling domains.

QSAR Analysis of 2-Amino or 2-Methyl-1-Substituted Benzimidazoles Against Pseudomonas aeruginosa

PubMed Central

Podunavac-Kuzmanović, Sanja O.; Cvetković, Dragoljub D.; Barna, Dijana J.

2009-01-01

A set of benzimidazole derivatives were tested for their inhibitory activities against the Gram-negative bacterium Pseudomonas aeruginosa and minimum inhibitory concentrations were determined for all the compounds. Quantitative structure activity relationship (QSAR) analysis was applied to fourteen of the abovementioned derivatives using a combination of various physicochemical, steric, electronic, and structural molecular descriptors. A multiple linear regression (MLR) procedure was used to model the relationships between molecular descriptors and the antibacterial activity of the benzimidazole derivatives. The stepwise regression method was used to derive the most significant models as a calibration model for predicting the inhibitory activity of this class of molecules. The best QSAR models were further validated by a leave one out technique as well as by the calculation of statistical parameters for the established theoretical models. To confirm the predictive power of the models, an external set of molecules was used. High agreement between experimental and predicted inhibitory values, obtained in the validation procedure, indicated the good quality of the derived QSAR models. PMID:19468332

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.

Wall interference in a two-dimensional-flow wind tunnel, with consideration of the effect of compressibility

NASA Technical Reports Server (NTRS)

Allen, H Julian; Vincenti, Walter G

1944-01-01

Theoretical tunnel-wall corrections are derived for an airfoil of finite thickness and camber in a two-dimensional-flow wind tunnel. The theory takes account of the effects of the wake of the airfoil and of the compressibility of the fluid, and is based upon the assumption that the chord of the airfoil is small in comparison with the height of the tunnel. Consideration is given to the phenomenon of choking at high speeds and its relation to the tunnel-wall corrections. The theoretical results are compared with the small amount of low-speed experimental data available and the agreement is seen to be satisfactory, even for relatively large values of the chord-height ratio.

The Abundances of Methane and Ortho/Para Hydrogen in Uranus and Neptune: Implications of New Laboratory 4-0 H(sub 2) Quadrapole Line Parameters

NASA Technical Reports Server (NTRS)

Baines, K.; Mickelson, M.; Larson, L.; Ferguson, D.

1994-01-01

The tropospheric methane molar fraction (f(sub ch4,t)) and the ortho/para hydrogen ratio are derived for Uranus and Neptune based on new determinations of spectroscopic parameters for key hydrogen features as reported by Ferguson et al. (1993, J. Mol. Spec 160, 315-325). For each planet, the relatively weak laboratory linestrengths (approximately 30% and 15% less than the theoretical 4-0 S(0) and S(1) linestrengths, respectively) results, when compared to analyses adopting theoretical values, in a 30% decrease in the tropospheric methane ratio and a comparable increase in the pressure level of the optically-thick cloudtop marking the bottom of the visible atmosphere (P(sub cld)).

What can we learn from Einstein and Arrhenius about the optimal flow of our blood?

PubMed

Schuster, Stefan; Stark, Heiko

2014-01-01

The oxygen flow in humans and other higher animals depends on the erythrocyte-to-blood volume ratio, the hematocrit. Since it is physiologically favourable when the flow of oxygen transport is maximum it can be assumed that this situation has been achieved during evolution. If the hematocrit was too low, too few erythrocytes could transport oxygen. If it was too high, the blood would be very viscous, so that oxygen supply would again be reduced. The theoretical optimal hematocrit can be calculated by considering the dependence of blood viscosity on the hematocrit. Different approaches to expressing this dependence have been proposed in the literature. Here, we discuss early approaches in hydrodynamics proposed by Einstein and Arrhenius and show that especially the Arrhenius equation is very appropriate for this purpose. We show that despite considerable simplifications such as neglecting the deformation, orientation and aggregation of erythrocytes, realistic hematocrit values of about 40% can be derived based on optimality considerations. Also the prediction that the ratio between the viscosities of the blood and blood plasma at high shear rates nearly equals Euler's constant (2.718) is in good agreement with observed values. Finally, we discuss possible extensions of the theory. For example, we derive the theoretical optimal hematocrit for persevering divers among marine mammals to be 65%, in excellent agreement with the values observed in several species. These considerations are very important for human and animal physiology since oxygen transport is an important factor for medicine and physical performance. © 2013 Elsevier B.V. All rights reserved.

Spectrophotometric, voltammetric and cytotoxicity studies of 2-hydroxy-5-methoxyacetophenone thiosemicarbazone and its N(4)-substituted derivatives: A combined experimental-computational study

NASA Astrophysics Data System (ADS)

Akgemci, Emine Guler; Saf, Ahmet Ozgur; Tasdemir, Halil Ugur; Türkkan, Ercan; Bingol, Haluk; Turan, Suna Ozbas; Akkiprik, Mustafa

2015-02-01

In this study, 2-hydroxy-5-methoxyacetophenone thiosemicarbazone (HMAT) and its novel N(4) substituted derivatives were synthesized and characterized by different techniques. The optical band gap of the compounds and the energy of HOMO were experimentally examined by UV-vis spectra and cyclic voltammetry measurements, respectively. Furthermore, the conformational spaces of the compounds were scanned with molecular mechanics method. The geometry optimization, HOMO and LUMO energies, the energy gap of the HOMO-LUMO, dipole moment of the compounds were theoretically calculated by the density functional theory B3LYP/6-311++G(d,p) level. The minimal electronic excitation energy and maximum wavelength calculations of the compounds were also performed by TD-DFT//B3LYP/6-311++G(d,p) level of theory. Theoretically calculated values were compared with the related experimental values. The combined results exhibit that all compounds have good electron-donor properties which affect anti-proliferative activity. The cytotoxic effects of the compounds were also evaluated against HeLa (cervical carcinoma), MCF-7 (breast carcinoma) and PC-3 (prostatic carcinoma) cell lines using the standard MTT assay. All tested compounds showed antiproliferative effect having IC50 values in different range. In comparison with that of HMAT, it was obtained that while ethyl group on 4(N)-substituted position decreased in potent anti-proliferative effect, the phenyl group on the position increased in anti-proliferative effect for the tested cancer cell line. Considering the molecular energy parameters, the cytotoxicity activities of the compounds were discussed.

Wet-chemical fabrication of a single leakage-channel grating coupler

NASA Astrophysics Data System (ADS)

Weisenbach, Lori; Zelinski, Brian J. J.; Roncone, Ronald L.; Burke, James J.

1995-04-01

We demonstrate the fabrication of a unique optical device, the single leakage-channel grating coupler, using sol-gel techniques. Design specifications are outlined to establish the material criteria for the sol-gel compositions. Material choice and preparation are described. We evaluate the characteristics and performance of the single leakage-channel grating coupler by comparing the predicted and the measured branching ratios. The branching ratio of the solution-derived device is within 3% of the theoretically predicted value.

The Evaluation of the Earth's Dynamical Flattening Based on the IAU Precession-nutation and VLBI Observations

NASA Astrophysics Data System (ADS)

Capitaine, Nicole; Liu, Jia-Cheng

2014-12-01

The dynamical flattening H_{d} is a fundamental Earth's parameter and a crucial scale factor in constructing the precession-nutation models. Its value has generally been derived from astronomical observations of the luni-solar precession in longitude at epoch, or from geophysical determinations of the Earth's moment of inertia. It should be noted that the observed precession rates in longitude and obliquity result from several theoretical contributions, some of them, as well as the nutation amplitudes, being also dependent on H_{d}. This paper discusses the rigorous procedure to be used for deriving H_{d} from the best available astronomical observations. We use the IAU 2006/2000 precession-nutation and VLBI observations of the celestial pole offsets spanning about 32 years in order to calculate the observed position of the CIP (Celestial intermediate pole) in the GCRS (Geocentric celestial reference system). Then, the value of H_{d} is evaluated by a least squares method with a careful consideration of the various theoretical contributions to the precession rates and of the largest terms of nutation. We compare the results with an indirect fit of H_{d} to the estimated corrections to the linear term in precession and the 18.6-yr nutation. We discuss the limit of accuracy, given the characteristics of the available observations and the uncertainties in the models, as well as the parameters on which H_{d} is dependent.

Two-photon absorption in oxazole derivatives: An experimental and quantum chemical study

NASA Astrophysics Data System (ADS)

Silva, D. L.; De Boni, L.; Correa, D. S.; Costa, S. C. S.; Hidalgo, A. A.; Zilio, S. C.; Canuto, S.; Mendonca, C. R.

2012-05-01

Experimental and theoretical studies on the two-photon absorption properties of two oxazole derivatives: 2,5-diphenyloxazole (PPO) and 2-(4-biphenylyl)-5-phenyl-1,3,4-oxadiazole (PBD) are presented. The two-photon absorption cross-section spectra were determined by means of the Z-scan technique, from 460 up to 650 nm, and reached peak values of 84 GM for PBD and 27 GM for PPO. Density Functional Theory and response function formalism are used to determine the molecular structures and the one- and two-photon absorption properties and to assist in the interpretation of the experimental results. The Polarizable Continuum Model in one-photon absorption calculations is used to estimate solvent effects.

DFT calculation of pKa’s for dimethoxypyrimidinylsalicylic based herbicides

NASA Astrophysics Data System (ADS)

Delgado, Eduardo J.

2009-03-01

Dimethoxypyrimidinylsalicylic derived compounds show potent herbicidal activity as a result of the inhibition of acetohydroxyacid synthase, the first common enzyme in the biosynthetic pathway of the branched-chain aminoacids (valine, leucine and isoleucine) in plants, bacteria and fungi. Despite its practical importance, this family of compounds have been poorly characterized from a physico-chemical point of view. Thus for instance, their pK a's have not been reported earlier neither experimentally nor theoretically. In this study, the acid-dissociation constants of 39 dimethoxypyrimidinylsalicylic derived herbicides are calculated by DFT methods at B3LYP/6-31G(d,p) level of theory. The calculated values are validated by two checking tests based on the Hammett equation.

The VALS: A new tool to measure people's general valued attributes of landscapes.

PubMed

Kendal, Dave; Ford, Rebecca M; Anderson, Nerida M; Farrar, Alison

2015-11-01

Research on values for natural areas has largely focussed on theoretical concerns such as distinguishing different kinds of values held by people. However practice, policymaking, planning and management is typically focused on more tangible valued attributes of the landscape such as biodiversity and recreation infrastructure that can be manipulated by management actions. There is a need for valid psychometric measures of such values that are suited to informing land management policies. A Valued Attributes of Landscape Scale (VALS) was developed, derived from a document analysis of values expressed in public land policy documents. The validity of the VALS was tested in an online survey comparing values across one of three randomly presented landscape contexts in Victoria, Australia: all publicly managed natural land, coastal areas, and large urban parks. A purposive snowball sample was used to recruit participants with a range of views and professional experience with land management, including members of the urban public. Factor analysis of responses (n = 646) separated concepts relating to natural attributes, social functions, the experience of being in natural areas, cultural attributes and productive uses. Relative importance of valued attribute factors was similar across all landscape contexts, although there were small but significant differences in the way people valued social functions (higher in urban parks) and productive uses (lower in urban parks). We conclude that the concept of valued attributes is useful for linking theoretical understandings of people's environmental values to the way values are considered by land managers, and that these attributes can be measured using the VALS instrument to produce data that should be useful for the policy and planning of natural resources. Copyright © 2015 Elsevier Ltd. All rights reserved.

On the ab initio evaluation of Hubbard parameters. II. The κ-(BEDT-TTF)2Cu[N(CN)2]Br crystal

NASA Astrophysics Data System (ADS)

Fortunelli, Alessandro; Painelli, Anna

1997-05-01

A previously proposed approach for the ab initio evaluation of Hubbard parameters is applied to BEDT-TTF dimers. The dimers are positioned according to four geometries taken as the first neighbors from the experimental data on the κ-(BEDT-TTF)2Cu[N(CN)2]Br crystal. RHF-SCF, CAS-SCF and frozen-orbital calculations using the 6-31G** basis set are performed with different values of the total charge, allowing us to derive all the relevant parameters. It is found that the electronic structure of the BEDT-TTF planes is adequately described by the standard Extended Hubbard Model, with the off-diagonal electron-electron interaction terms (X and W) of negligible size. The derived parameters are in good agreement with available experimental data. Comparison with previous theoretical estimates shows that the t values compare well with those obtained from Extended Hückel Theory (whereas the minimal basis set estimates are completely unreliable). On the other hand, the Uaeff values exhibit an appreciable dependence on the chemical environment.

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.

Residual zonal flows in tokamaks and stellarators at arbitrary wavelengths

NASA Astrophysics Data System (ADS)

Monreal, Pedro; Calvo, Iván; Sánchez, Edilberto; Parra, Félix I.; Bustos, Andrés; Könies, Axel; Kleiber, Ralf; Görler, Tobias

2016-04-01

In the linear collisionless limit, a zonal potential perturbation in a toroidal plasma relaxes, in general, to a non-zero residual value. Expressions for the residual value in tokamak and stellarator geometries, and for arbitrary wavelengths, are derived. These expressions involve averages over the lowest order particle trajectories, that typically cannot be evaluated analytically. In this work, an efficient numerical method for the evaluation of such expressions is reported. It is shown that this method is faster than direct gyrokinetic simulations performed with the Gene and EUTERPE codes. Calculations of the residual value in stellarators are provided for much shorter wavelengths than previously available in the literature. Electrons must be treated kinetically in stellarators because, unlike in tokamaks, kinetic electrons modify the residual value even at long wavelengths. This effect, that had already been predicted theoretically, is confirmed by gyrokinetic simulations.

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.

Particle Interactions Mediated by Dynamical Networks: Assessment of Macroscopic Descriptions

NASA Astrophysics Data System (ADS)

Barré, J.; Carrillo, J. A.; Degond, P.; Peurichard, D.; Zatorska, E.

2018-02-01

We provide a numerical study of the macroscopic model of Barré et al. (Multiscale Model Simul, 2017, to appear) derived from an agent-based model for a system of particles interacting through a dynamical network of links. Assuming that the network remodeling process is very fast, the macroscopic model takes the form of a single aggregation-diffusion equation for the density of particles. The theoretical study of the macroscopic model gives precise criteria for the phase transitions of the steady states, and in the one-dimensional case, we show numerically that the stationary solutions of the microscopic model undergo the same phase transitions and bifurcation types as the macroscopic model. In the two-dimensional case, we show that the numerical simulations of the macroscopic model are in excellent agreement with the predicted theoretical values. This study provides a partial validation of the formal derivation of the macroscopic model from a microscopic formulation and shows that the former is a consistent approximation of an underlying particle dynamics, making it a powerful tool for the modeling of dynamical networks at a large scale.

Experimental verification of theoretical equations for acoustic radiation force on compressible spherical particles in traveling waves.

PubMed

Johnson, Kennita A; Vormohr, Hannah R; Doinikov, Alexander A; Bouakaz, Ayache; Shields, C Wyatt; López, Gabriel P; Dayton, Paul A

2016-05-01

Acoustophoresis uses acoustic radiation force to remotely manipulate particles suspended in a host fluid for many scientific, technological, and medical applications, such as acoustic levitation, acoustic coagulation, contrast ultrasound imaging, ultrasound-assisted drug delivery, etc. To estimate the magnitude of acoustic radiation forces, equations derived for an inviscid host fluid are commonly used. However, there are theoretical predictions that, in the case of a traveling wave, viscous effects can dramatically change the magnitude of acoustic radiation forces, which make the equations obtained for an inviscid host fluid invalid for proper estimation of acoustic radiation forces. To date, experimental verification of these predictions has not been published. Experimental measurements of viscous effects on acoustic radiation forces in a traveling wave were conducted using a confocal optical and acoustic system and values were compared with available theories. Our results show that, even in a low-viscosity fluid such as water, the magnitude of acoustic radiation forces is increased manyfold by viscous effects in comparison with what follows from the equations derived for an inviscid fluid.

Experimental verification of theoretical equations for acoustic radiation force on compressible spherical particles in traveling waves

NASA Astrophysics Data System (ADS)

Johnson, Kennita A.; Vormohr, Hannah R.; Doinikov, Alexander A.; Bouakaz, Ayache; Shields, C. Wyatt; López, Gabriel P.; Dayton, Paul A.

2016-05-01

Acoustophoresis uses acoustic radiation force to remotely manipulate particles suspended in a host fluid for many scientific, technological, and medical applications, such as acoustic levitation, acoustic coagulation, contrast ultrasound imaging, ultrasound-assisted drug delivery, etc. To estimate the magnitude of acoustic radiation forces, equations derived for an inviscid host fluid are commonly used. However, there are theoretical predictions that, in the case of a traveling wave, viscous effects can dramatically change the magnitude of acoustic radiation forces, which make the equations obtained for an inviscid host fluid invalid for proper estimation of acoustic radiation forces. To date, experimental verification of these predictions has not been published. Experimental measurements of viscous effects on acoustic radiation forces in a traveling wave were conducted using a confocal optical and acoustic system and values were compared with available theories. Our results show that, even in a low-viscosity fluid such as water, the magnitude of acoustic radiation forces is increased manyfold by viscous effects in comparison with what follows from the equations derived for an inviscid fluid.

Particle Interactions Mediated by Dynamical Networks: Assessment of Macroscopic Descriptions.

PubMed

Barré, J; Carrillo, J A; Degond, P; Peurichard, D; Zatorska, E

2018-01-01

We provide a numerical study of the macroscopic model of Barré et al. (Multiscale Model Simul, 2017, to appear) derived from an agent-based model for a system of particles interacting through a dynamical network of links. Assuming that the network remodeling process is very fast, the macroscopic model takes the form of a single aggregation-diffusion equation for the density of particles. The theoretical study of the macroscopic model gives precise criteria for the phase transitions of the steady states, and in the one-dimensional case, we show numerically that the stationary solutions of the microscopic model undergo the same phase transitions and bifurcation types as the macroscopic model. In the two-dimensional case, we show that the numerical simulations of the macroscopic model are in excellent agreement with the predicted theoretical values. This study provides a partial validation of the formal derivation of the macroscopic model from a microscopic formulation and shows that the former is a consistent approximation of an underlying particle dynamics, making it a powerful tool for the modeling of dynamical networks at a large scale.

Finite grid radius and thickness effects on retarding potential analyzer measured suprathermal electron density and temperature

NASA Technical Reports Server (NTRS)

Knudsen, William C.

1992-01-01

The effect of finite grid radius and thickness on the electron current measured by planar retarding potential analyzers (RPAs) is analyzed numerically. Depending on the plasma environment, the current is significantly reduced below that which is calculated using a theoretical equation derived for an idealized RPA having grids with infinite radius and vanishingly small thickness. A correction factor to the idealized theoretical equation is derived for the Pioneer Venus (PV) orbiter RPA (ORPA) for electron gasses consisting of one or more components obeying Maxwell statistics. The error in density and temperature of Maxwellian electron distributions previously derived from ORPA data using the theoretical expression for the idealized ORPA is evaluated by comparing the densities and temperatures derived from a sample of PV ORPA data using the theoretical expression with and without the correction factor.

Tables for pressure of air on coming to rest from various speeds

NASA Technical Reports Server (NTRS)

Zahm, A F; Louden, F A

1930-01-01

In Technical Report no. 247 of the National Advisory Committee for Aeronautics theoretical formulas are given from which was computed a table for the pressure of air on coming to rest from various speeds, such as those of aircraft and propeller blades. In that report, the table gave incompressible and adiabatic stop pressures of air for even-speed intervals in miles per hour and for some even-speed intervals in knots per hour. Table II of the present report extends the above-mentioned table by including the stop pressures of air for even-speed intervals in miles per hour, feet per-second, knots per hour, kilometers per hour, and meters per second. The pressure values in table II are also more exact than values given in the previous table. To furnish the aeronautical engineer with ready numerical formulas for finding the pressure of air on coming to rest, table I has been derived for the standard values specified below it. This table first presents the theoretical pressure-speed formulas and their working forms in C. G. S. Units as given in NACA Technical Report No. 247, then furnishes additional working formulas for several special units of speed. (author)

Surface Tension of Liquid Alkali, Alkaline, and Main Group Metals: Theoretical Treatment and Relationship Investigations

NASA Astrophysics Data System (ADS)

Aqra, Fathi; Ayyad, Ahmed

2011-09-01

An improved theoretical method for calculating the surface tension of liquid metals is proposed. A recently derived equation that allows an accurate estimate of surface tension to be made for the large number of elements, based on statistical thermodynamics, is used for a means of calculating reliable values for the surface tension of pure liquid alkali, alkaline earth, and main group metals at the melting point, In order to increase the validity of the model, the surface tension of liquid lithium was calculated in the temperature range 454 K to 1300 K (181 °C to 1027 °C), where the calculated surface tension values follow a straight line behavior given by γ = 441 - 0.15 (T-Tm) (mJ m-2). The calculated surface excess entropy of liquid Li (- dγ/ dT) was found to be 0.15 mJ m-2 K-1, which agrees well with the reported experimental value (0.147 mJ/m2 K). Moreover, the relations of the calculated surface tension of alkali metals to atomic radius, heat of fusion, and specific heat capacity are described. The results are in excellent agreement with the existing experimental data.

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.

A 4-term energy level scheme for the high-spin ferrous hemoproteins: evidence for the 5E eta, and 5B2 terms as the ground multiplets in hemoproteins with a histidine and a cysteine protein-derived heme ligand, respectively.

PubMed

Oganesyan, V S; Sharonov, Y A

1997-03-01

We have carried out analysis of the electronic level scheme of the high-spin ferrous hemoproteins by simultaneous fit of the adjustable parameters of a 4-term theoretical model to low-temperature magnetic circular dichroism (MCD), room temperature absorption spectra and available magnetic susceptibility and or Mössbauer data of myoglobin, horseradish peroxidase and cytochrome P450. The high reliability of the ligand field parameter values obtained for deoxymyoglobin is confirmed by good agreement between the predicted and observed magnetic field dependences of MCD and magnetization not used in the fit procedure. In addition, an energy gap between the ground and first excited singlets, estimated to be 4.2 cm-1, agrees well with the value of approximately 4 cm-1 derived from the far-infrared magnetic resonance. Our computer and explicit theoretical analyses give strong evidence that large distinctions in the shape, intensity and temperature behaviour of the MCD of Mb and HRP from those of cytochrome P450 can be described only if the ground manifold in these proteins is 5E eta and 5B2, respectively. The changes in relative energies of the one-electron 3d-orbitals on substitution of an imidazole of histidine for a sulphur anion of cysteine as a protein-derived heme iron ligand are rationalized by the lower ionization potential of the negatively charged sulphur ligand and the higher pi-orbital overlap of its lone pair orbitals with the iron d pi-orbitals compared to the imidazole ligand.

Validation of normalized pulse volume in the outer ear as a simple measure of sympathetic activity using warm and cold pressor tests: towards applications in ambulatory monitoring.

PubMed

Lee, Jihyoung; Matsumura, Kenta; Yamakoshi, Takehiro; Rolfe, Peter; Tanaka, Naoto; Kim, Kyungho; Yamakoshi, Ken-ichi

2013-03-01

Normalized pulse volume (NPV) derived from the ear has the potential to be a practical index for monitoring daily life stress. However, ear NPV has not yet been validated. Therefore, we compared NPV derived from an index finger using transmission photoplethysmography as a reference, with NPV derived from a middle finger and four sites of the ear using reflection photoplethysmography during baseline and while performing cold and warm water immersion in ten young and six middle-aged subjects. The results showed that logarithmically-transformed NPV (lnNPV) during cold water immersion as compared with baseline values was significantly lower, only at the index finger, the middle finger and the bottom of the ear-canal. Furthermore, lnNPV reactivities (ΔlnNPV; the difference between baseline and test values) from an index finger were significantly related to ΔlnNPV from the middle finger and the bottom of the ear-canal (young: r = 0.90 and 0.62, middle-aged: r = 0.80 and 0.58, respectively). In conclusion, these findings show that reflection and transmission photoplethysmography are comparable methods to derive NPV in accordance with our theoretical prediction. NPV derived from the bottom of the ear-canal is a valid approach, which could be useful for evaluating daily life stress.

Consistent Pl Analysis of Aqueous Uranium-235 Critical Assemblies

NASA Technical Reports Server (NTRS)

Fieno, Daniel

1961-01-01

The lethargy-dependent equations of the consistent Pl approximation to the Boltzmann transport equation for slowing down neutrons have been used as the basis of an IBM 704 computer program. Some of the effects included are (1) linearly anisotropic center of mass elastic scattering, (2) heavy element inelastic scattering based on the evaporation model of the nucleus, and (3) optional variation of the buckling with lethargy. The microscopic cross-section data developed for this program covered 473 lethargy points from lethargy u = 0 (10 Mev) to u = 19.8 (0.025 ev). The value of the fission neutron age in water calculated here is 26.5 square centimeters; this value is to be compared with the recent experimental value given as 27.86 square centimeters. The Fourier transform of the slowing-down kernel for water to indium resonance energy calculated here compared well with the Fourier transform of the kernel for water as measured by Hill, Roberts, and Fitch. This method of calculation has been applied to uranyl fluoride - water solution critical assemblies. Theoretical results established for both unreflected and fully reflected critical assemblies have been compared with available experimental data. The theoretical buckling curve derived as a function of the hydrogen to uranium-235 atom concentration for an energy-independent extrapolation distance was successful in predicting the critical heights of various unreflected cylindrical assemblies. The critical dimensions of fully water-reflected cylindrical assemblies were reasonably well predicted using the theoretical buckling curve and reflector savings for equivalent spherical assemblies.

Thermophysical fundamentals of cyclonic recirculating heating devices

NASA Astrophysics Data System (ADS)

Karpov, S. V.; Zagoskin, A. A.

2017-10-01

This report presents the results of experimental and theoretical research of aerodynamics and convective heat transfer in cyclone devices with the new system of external recirculation of heating gas under the influence of radial pressure gradient in a heat carrier’s swirling turbulent flow. The dynamic problem of tangential velocity distribution in a clearance volume is solved at various re-circulation ratio values including limiting quantities (kr = 0; 1) and variations in cyclonic combustion chamber’s design parameters and operating conditions (Rer); the integrated calculation ratios for fundamental aerodynamic characteristics of a recirculation device are derived. The first experimental and numerical studies of convective heat transfer on internal and external surfaces of a hollow shaft in a swirling recirculation flow are derived through the instrumentality of OpenFOAM, these studies are also conducted for a setting of several cylindrical solid inserts. The external surface heat problem of a hollow cylindrical insert is solved with integral and digital methods; generalized similarity equations for the internal and external surfaces extended in range of Reynolds number are derived. The experimental data is in reasonable agreement with the derived curves and the results of mathematic modelling of convective heat transfer. Calculation recommendations for optimal selection of kr values at various ratios of their geometric characteristics and products utilization rate are obtained.

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

Theoretical foundations for a quantitative approach to paleogenetics. I, II.

NASA Technical Reports Server (NTRS)

Holmquist, R.

1972-01-01

It is shown that by neglecting the phenomena of multiple hits, back mutation, and chance coincidence errors larger than 100% can be introduced in the calculated value of the average number of nucleotide base differences to be expected between two homologous polynucleotides. Mathematical formulas are derived to correct quantitatively for these effects. It is pointed out that the effects change materially the quantitative aspects of phylogenics, such as the length of the legs of the trees. A number of problems are solved without approximation.-

Quantum Theory of Jaynes' Principle, Bayes' Theorem, and Information

NASA Astrophysics Data System (ADS)

Haken, Hermann

2014-12-01

After a reminder of Jaynes' maximum entropy principle and of my quantum theoretical extension, I consider two coupled quantum systems A,B and formulate a quantum version of Bayes' theorem. The application of Feynman's disentangling theorem allows me to calculate the conditional density matrix ρ (A|B) , if system A is an oscillator (or a set of them), linearly coupled to an arbitrary quantum system B. Expectation values can simply be calculated by means of the normalization factor of ρ (A|B) that is derived.

Decentralized adaptive control

NASA Technical Reports Server (NTRS)

Oh, B. J.; Jamshidi, M.; Seraji, H.

1988-01-01

A decentralized adaptive control is proposed to stabilize and track the nonlinear, interconnected subsystems with unknown parameters. The adaptation of the controller gain is derived by using model reference adaptive control theory based on Lyapunov's direct method. The adaptive gains consist of sigma, proportional, and integral combination of the measured and reference values of the corresponding subsystem. The proposed control is applied to the joint control of a two-link robot manipulator, and the performance in computer simulation corresponds with what is expected in theoretical development.

Gas-phase behaviour of Ru(II) cyclopentadienyl-derived complexes with N-coordinated ligands by electrospray ionization mass spectrometry: fragmentation pathways and energetics.

PubMed

Madeira, Paulo J Amorim; Morais, Tânia S; Silva, Tiago J L; Florindo, Pedro; Garcia, M Helena

2012-08-15

The gas-phase behaviour of six Ru(II) cyclopentadienyl-derived complexes with N-coordinated ligands, compounds with antitumor activities against several cancer lines, was studied. This was performed with the intent of establishing fragmentation pathways and to determine the Ru-L(N) and Ru-L(P) ligand bond dissociation energies. Such knowledge can be an important tool for the postulation of the mechanisms of action of these anticancer drugs. Two types of instruments equipped with electrospray ionisation were used (ion trap and a Fourier transform ion cyclotron resonance (FTICR) mass spectrometer). The dissociation energies were determined using energy-variable collision-induced dissociation measurements in the ion trap. The FTICR instrument was used to perform MS(n) experiments on one of the compounds and to obtain accurate mass measurements. Theoretical calculations were performed at the density functional theory (DFT) level using two different functionals (B3LYP and M06L) to estimate the dissociation energies of the complexes under study. The influence of the L(N) on the bond dissociation energy (D) of RuCp compounds with different nitrogen ligands was studied. The lability order of L(N) was: imidazole<1-butylimidazole<5-phenyl-1H-tetrazole<1-benzylimidazole. Both the functionals used gave the following ligand lability order: imidazole<1-benzylimidazole<5-phenyl-1H-tetrazole<1-butylimidazole. It is clear that there is an inversion between 1-benzylimidazole and 1-butylimidazole for the experimental and theoretical lability orders. The M06L functional afforded values of D closer to the experimental values. The type of phosphane (L(P) ) influenced the dissociation energies, with values of D being higher for Ru-L(N) with 1-butylimidazole when the phosphane was 1,2-bis(diphenylphosphino)ethane. The Ru-L(P) bond dissociation energy for triphenylphosphane was independent of the type of complex. The D values of Ru-L(N) and Ru-L(P) were determined for all six compounds and compared with the values calculated by the DFT method. For the imidazole-derived ligands the energy trend was rationalized in terms of the increasing extension of the σ-donation/π-backdonation effect. The bond dissociation energy of Ru-PPh(3) was independent of the fragmentations. Copyright © 2012 John Wiley & Sons, Ltd.

Solvation thermodynamics and the physical-chemical meaning of the constant in Abraham solvation equations.

PubMed

van Noort, Paul C M

2012-04-01

Abraham solvation equations find widespread use in environmental chemistry. Until now, the intercept in these equations was determined by fitting experimental data. To simplify the determination of the coefficients in Abraham solvation equations, this study derives theoretical expressions for the value of the intercept for various partition processes. To that end, a modification of the description of the Ben-Naim standard state into the van der Waals volume is proposed. Differences between predicted and fitted values of the Abraham solvation equation intercept for the enthalpy of solvation, the entropy of solvation, solvent-water partitioning, air-solvent partitioning, partitioning into micelles, partitioning into lipid membranes and lipids, and chromatographic retention indices are comparable to experimental uncertainties in these values. Copyright © 2011 Elsevier Ltd. All rights reserved.

Quantum chemical calculations and molecular docking studies of 5-(4-chlorobenzylidene)thiazolidine-2,4-dione(CTD) and its mannich product 5-(4-chlorobenzylidene)-3-(morpholinomethyl)thiazolidine-2,4-dione (CMTD)

NASA Astrophysics Data System (ADS)

Fatma, Shaheen; Bishnoi, Abha; Verma, Anil Kumar; Singh, Vineeta; Srivastava, Krishna

2018-04-01

This work presents the synthesis of 5-(4-chlorobenzylidene)thiazolidine-2,4-dione (CTD) by Claisen condensation of thiazolidine-2,4-dione and mannich product of CTD, 5-(4-chlorobenzylidene)-3-(morpholinomethyl)thiazolidine-2,4-dione (CMTD). The static first hyperpolarizability values for thiazolidine-2,4-dione derivatives have been calculated as 10.28 × 10-30 esu for CTD and 19.42 × 10-30 esu for CMTD. The gradual increase in hyperpolarizability values of synthesized thiazolidine-2,4-dione derivatives from CTD to CMTD is due to the blockage of sbnd NH group on CTD by mannich reaction. The structures of these compounds have been derived by spectroscopic(IR, UV, Mass, 1H and 13C NMR) analysis as well as with the help of theoretical studies. The high values of first static hyperpolarizability indicate that the synthesized derivatives are suitable as non-linear optical (NLO) material. CTD with MIC value of 12.5 μg/mL can be developed as an alternative drug for the treatment of enteric fever. Calculated frontier orbital gap values suggest that the CMTD is a soft molecule with high chemical reactivity and is more polarizable as compared to the CTD. Molecular electrostatic potential is calculated for the optimized geometry of the molecules to estimate their chemical reactivity. The inhibitor CTD forms a stable complex with 3-dehydroquinase enzyme of Salmonella typhi. It is evident from the ligand receptor interactions and a binding affinity value of -5.88 kcal/mol and an inhibition constant of 49.22 μM. This is further confirmed by the experimental biological data. The molecular docking studies are supportive of the antibacterial activity of CTD exhibiting high inhibition constant and binding energy.

Simultaneous spreading and evaporation: recent developments.

PubMed

Semenov, Sergey; Trybala, Anna; Rubio, Ramon G; Kovalchuk, Nina; Starov, Victor; Velarde, Manuel G

2014-04-01

The recent progress in theoretical and experimental studies of simultaneous spreading and evaporation of liquid droplets on solid substrates is discussed for pure liquids including nanodroplets, nanosuspensions of inorganic particles (nanofluids) and surfactant solutions. Evaporation of both complete wetting and partial wetting liquids into a nonsaturated vapour atmosphere are considered. However, the main attention is paid to the case of partial wetting when the hysteresis of static contact angle takes place. In the case of complete wetting the spreading/evaporation process proceeds in two stages. A theory was suggested for this case and a good agreement with available experimental data was achieved. In the case of partial wetting the spreading/evaporation of a sessile droplet of pure liquid goes through four subsequent stages: (i) the initial stage, spreading, is relatively short (1-2 min) and therefore evaporation can be neglected during this stage; during the initial stage the contact angle reaches the value of advancing contact angle and the radius of the droplet base reaches its maximum value, (ii) the first stage of evaporation is characterised by the constant value of the radius of the droplet base; the value of the contact angle during the first stage decreases from static advancing to static receding contact angle; (iii) during the second stage of evaporation the contact angle remains constant and equal to its receding value, while the radius of the droplet base decreases; and (iv) at the third stage of evaporation both the contact angle and the radius of the droplet base decrease until the drop completely disappears. It has been shown theoretically and confirmed experimentally that during the first and second stages of evaporation the volume of droplet to power 2/3 decreases linearly with time. The universal dependence of the contact angle during the first stage and of the radius of the droplet base during the second stage on the reduced time has been derived theoretically and confirmed experimentally. The theory developed for pure liquids is applicable also to nanofluids, where a good agreement with the available experimental data has been found. However, in the case of evaporation of surfactant solutions the process deviates from the theoretical predictions for pure liquids at concentration below critical wetting concentration and is in agreement with the theoretical predictions at concentrations above it. Crown Copyright © 2013. All rights reserved.

Anxiety: towards a decision-theoretic perspective.

PubMed

Shechter, M; Zeidner, M

1990-05-01

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

Theoretical model of droplet wettability on a low-surface-energy solid under the influence of gravity.

PubMed

Yonemoto, Yukihiro; Kunugi, Tomoaki

2014-01-01

The wettability of droplets on a low surface energy solid is evaluated experimentally and theoretically. Water-ethanol binary mixture drops of several volumes are used. In the experiment, the droplet radius, height, and contact angle are measured. Analytical equations are derived that incorporate the effect of gravity for the relationships between the droplet radius and height, radius and contact angle, and radius and liquid surface energy. All the analytical equations display good agreement with the experimental data. It is found that the fundamental wetting behavior of the droplet on the low surface energy solid can be predicted by our model which gives geometrical information of the droplet such as the contact angle, droplet radius, and height from physical values of liquid and solid.

Study of crash energy absorption characteristics of inversion tube on passenger vehicle

NASA Astrophysics Data System (ADS)

Liu, Jiandong; Liu, Tao; Yao, Shengjie; Zhao, Rutao

2017-09-01

This article studied the energy absorption characteristics of the inversion tube and acquired the inversion tube design key dimensions under theoretical conditions by performing formula derivation in the quasi-static and dynamic state based on the working principle of the inversion tube: free inversion. The article further adopted HyperMesh and LS-Dyna to perform simulation and compared the simulation result with the theoretical calculating value for comparison. The design was applied in the full-vehicle model to perform 50km/h front fullwidth crash simulation. The findings showed that the deformation mode of the inversion tube in the full-vehicle crash was consistent with the design mode, and the inversion tube absorbed 33.0% of total energy, thereby conforming to the vehicle safety design requirements.

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.

A density functional theory study on the thermodynamic and dynamic properties of anthraquinone analogue cathode materials for rechargeable lithium ion batteries.

PubMed

Yang, Shu-Jing; Qin, Xiao-Ya; He, Rongxing; Shen, Wei; Li, Ming; Zhao, Liu-Bin

2017-05-21

Organic redox compounds have become the emerging electrode materials for rechargeable lithium ion batteries. The high electrochemical performance provides organic electrode materials with great opportunities to be applied in electric energy storage devices. Among the different types of organic materials, conjugated carbonyl compounds are the most promising type at present, because only they can simultaneously achieve, high energy density, high cycling stability, and high power density. In this research, a series of heteroatom substituted anthraquinone (AQ) derivatives were designed theoretically so that the high theoretical capacity of AQ remained. The discharge and charge mechanism as well as the thermodynamic and dynamic properties of AQ and its derivatives were investigated using first-principles density functional theory. Using heteroatom substitution, both the thermodynamic and dynamic properties of AQ as cathode materials could be largely improved. Among these conjugated carboxyl compounds, BDOZD and BDIOZD with a simultaneously high theoretical capacity and high working potential exhibit the largest energy density of about 780 W h kg -1 , which is 41% larger than that of AQ. The PQD with the smallest value of λ gives the largest charge transfer rate constant, which is about four times as large as the prototype molecule, AQ. The most interesting finding is that the lithium ion transfer plays a very important role in influencing both the discharge potential and electrochemical charge transfer rate. The present study illustrates that theoretical calculations provide a highly effective way to discover potential materials for use with rechargeable lithium ion batteries.

[Activities of the Department of Electrical Engineering, Howard University

NASA Technical Reports Server (NTRS)

Yalamanchili, Raj C.

1997-01-01

Theoretical derivations, computer analysis and test data are provided to demonstrate that the cavity model is a feasible one to analyze thin-substrate, rectangular-patch microstrip antennas. Seven separate antennas were tested. Most of the antennas were designed to resonate at L-band frequencies (1-2 GHz). One antenna was designed to resonate at an S-band (2-4 GHz) frequency of 2.025 GHz. All dielectric substrates were made of Duroid, and were of varying thicknesses and relative dielectric constant values. Theoretical derivations to calculate radiated free space electromagnetic fields and antenna input impedance were performed. MATHEMATICA 2.2 software was used to generate Smith Chart input impedance plots, normalized relative power radiation plots and to perform other numerical manipulations. Network Analyzer tests were used to verify the data from the computer programming (such as input impedance and VSWR). Finally, tests were performed in an anechoic chamber to measure receive-mode polar power patterns in the E and H planes. Agreement between computer analysis and test data is presented. The antenna with the thickest substrate (e(sub r) = 2.33,62 mils thick) showed the worst match to theoretical impedance data. This is anticipated due to the fact that the cavity model generally loses accuracy when the dielectric substrate thickness exceeds 5% of the antenna's free space wavelength. A method of reducing computer execution time for impedance calculations is also presented.

Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethyl cyclopropene V. 3,3-Dimethyl-1-(trimethylgermyl)cyclopropene

NASA Astrophysics Data System (ADS)

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

2004-02-01

3,3-Dimethyl-1-(trimethylgermyl)cyclopropene ( I) was synthesised using a standard procedure. The IR and Raman spectra of I in the liquid phase were measured. The molecular geometry of I was optimised completely at the HF/6-31G* level. The HF/6-31G*//HF/6-31G* force field was calculated and scaled using the set of scale factors transferred from those determined previously for scaling the theoretical force fields of 3,3-dimethylbutene-1 and 1-methyl-, 1,2-dimethyl-, and 3,3-dimethylcyclopropene. The assignments of the observed vibrational bands were performed using the theoretical frequencies calculated from the scaled HF/6-31G*//HF/6-31G* force field and the ab initio values of the IR intensities, Raman cross-sections and depolarisation ratios. The theoretical spectra are given. The completely optimised structural parameters of I and its vibrational frequencies are compared with corresponding data of related molecules.

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.

M sub shell X-ray emission cross section measurements for Pt, Au, Hg, Pb, Th and U at 8 and 10 keV synchrotron photons

NASA Astrophysics Data System (ADS)

Kaur, Gurpreet; Gupta, Sheenu; Tiwari, M. K.; Mittal, Raj

2014-02-01

M sub shell X-ray emission cross sections of Pt, Au, Hg, Pb, Th and U at 8 and 10 keV photon energies have been determined with linearly polarized photon beam from Indus-2 synchrotron source. The measured cross sections have been reported for the first time and were used to check the available theoretical Dirac-Hartree-Slater (DHS) and Dirac-Fock (DF) values reported in literature and also the presently derived Non Relativistic Hartree-Slater (NRHS), DF and DHS values for Mξ, Mδ, Mα, Mβ, Mγ, Mm1 and Mm2 group of X-rays.

Electron transfer of quinone self-assembled monolayers on a gold electrode.

PubMed

Nagata, Morio; Kondo, Masaharu; Suemori, Yoshiharu; Ochiai, Tsuyoshi; Dewa, Takehisa; Ohtsuka, Toshiaki; Nango, Mamoru

2008-06-15

Dialkyl disulfide-linked naphthoquinone, (NQ-Cn-S)2, and anthraquinone, (AQ-Cn-S)2, derivatives with different spacer alkyl chains (Cn: n=2, 6, 12) were synthesized and these quinone derivatives were self-assembled on a gold electrode. The formation of self-assembled monolayers (SAMs) of these derivatives on a gold electrode was confirmed by infrared reflection-absorption spectroscopy (IR-RAS). Electron transfer between the derivatives and the gold electrode was studied by cyclic voltammetry. On the cyclic voltammogram a reversible redox reaction between quinone (Q) and hydroquinone (QH2) was clearly observed under an aqueous condition. The formal potentials for NQ and AQ derivatives were -0.48 and -0.58 V, respectively, that did not depend on the spacer length. The oxidation and reduction peak currents were strongly dependent on the spacer alkyl chain length. The redox behavior of quinone derivatives depended on the pH condition of the buffer solution. The pH dependence was in agreement with a theoretical value of E 1/2 (mV)=E'-59pH for 2H+/2e(-) process in the pH range 3-11. In the range higher than pH 11, the value was estimated with E 1/2 (mV)=E'-30pH , which may correspond to H+/2e(-) process. The tunneling barrier coefficients (beta) for NQ and AQ SAMs were determined to be 0.12 and 0.73 per methylene group (CH2), respectively. Comparison of the structures and the alkyl chain length of quinones derivatives on these electron transfers on the electrode is made.

Compositional variation in the Hadley Apennine region

NASA Technical Reports Server (NTRS)

Clark, P. E.; Hawke, B. R.

1982-01-01

Orbital geochemical data in the Hadley Apennine region are related to typical rock compositions and used in determining the distribution of soils derived from the rock types found in this region. Orbital XRF Mg/Si and Al/Si intensities are the orbital data that are used primarily. These data are corrected for spurious interorbit variation using a modification of a previously developed method. The corrected values are than converted to % MgO and % Al2O3, respectively, from theoretical considerations, and as such are compared with similar concentrations for typical lunar rocks and soils of the Apollo 15 landing site. The relationship of the XRF values to Fe, Ti, and Th concentrations, derived from gamma-ray observations, is also considered. It is established that the orbital geochemistry data for this region are consistent with the presence of a mixture of ANT suite and Fra Mauro basalt components frequently dominated by a KREEP basalt component toward the west and by a mafic pyroclastic component toward the east.

A derivation of the stable cavitation threshold accounting for bubble-bubble interactions.

PubMed

Guédra, Matthieu; Cornu, Corentin; Inserra, Claude

2017-09-01

The subharmonic emission of sound coming from the nonlinear response of a bubble population is the most used indicator for stable cavitation. When driven at twice their resonance frequency, bubbles can exhibit subharmonic spherical oscillations if the acoustic pressure amplitude exceeds a threshold value. Although various theoretical derivations exist for the subharmonic emission by free or coated bubbles, they all rest on the single bubble model. In this paper, we propose an analytical expression of the subharmonic threshold for interacting bubbles in a homogeneous, monodisperse cloud. This theory predicts a shift of the subharmonic resonance frequency and a decrease of the corresponding pressure threshold due to the interactions. For a given sonication frequency, these results show that an optimal value of the interaction strength (i.e. the number density of bubbles) can be found for which the subharmonic threshold is minimum, which is consistent with recently published experiments conducted on ultrasound contrast agents. Copyright © 2017 Elsevier B.V. All rights reserved.

A case study using kinematic quantities derived from a triangle of VHF Doppler wind profilers

NASA Technical Reports Server (NTRS)

Carlson, Catherine A.; Forbes, Gregory S.

1989-01-01

Horizontal divergence, relative vorticity, kinematic vertical velocity, and geostrophic and ageostrophic winds are computed from Colorado profiler network data to investigate an upslope snowstorm in northeastern Colorado. Horizontal divergence and relative vorticity are computed using the Gauss and Stokes theorems, respectively. Kinematic vertical velocities are obtained from the surface to 9 km by vertically integrating the continuity equation. The geostrophic and ageostrophic winds are computed by applying a finite differencing technique to evaluate the derivatives in the horizontal equations of motion. Comparison of the synoptic-scale data with the profiler network data reveals that the two datasets are generally consistent. Also, the profiler-derived quantities exhibit coherent vertical and temporal patterns consistent with conceptual and theoretical flow fields of various meteorological phenomena. It is suggested that the profiler-derived quantities are of potential use to weather forecasters in that they enable the dynamic and kinematic interpretation of weather system structure to be made and thus have nowcasting and short-term forecasting value.

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.

A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

NASA Astrophysics Data System (ADS)

Luis, Josep M.; Duran, Miquel; Andrés, José L.

1997-08-01

An analytic method to evaluate nuclear contributions to electrical properties of polyatomic molecules is presented. Such contributions control changes induced by an electric field on equilibrium geometry (nuclear relaxation contribution) and vibrational motion (vibrational contribution) of a molecular system. Expressions to compute the nuclear contributions have been derived from a power series expansion of the potential energy. These contributions to the electrical properties are given in terms of energy derivatives with respect to normal coordinates, electric field intensity or both. Only one calculation of such derivatives at the field-free equilibrium geometry is required. To show the useful efficiency of the analytical evaluation of electrical properties (the so-called AEEP method), results for calculations on water and pyridine at the SCF/TZ2P and the MP2/TZ2P levels of theory are reported. The results obtained are compared with previous theoretical calculations and with experimental values.

Photon time-interval statistics applied to the analysis of laser heterodyne signal with photon counter

NASA Astrophysics Data System (ADS)

Liu, Lisheng; Zhang, Heyong; Guo, Jin; Zhao, Shuai; Wang, Tingfeng

2012-08-01

In this paper, we report a mathematical derivation of probability density function (PDF) of time-interval between two successive photoelectrons of the laser heterodyne signal, and give a confirmation of the theoretical result by both numerical simulation and an experiment. The PDF curve of the beat signal displays a series of fluctuations, the period and amplitude of which are respectively determined by the beat frequency and the mixing efficiency. The beat frequency is derived from the frequency of fluctuations accordingly when the PDF curve is measured. This frequency measurement method still works while the traditional Fast Fourier Transform (FFT) algorithm hardly derives the correct peak value of the beat frequency in the condition that we detect 80 MHz beat signal with 8 Mcps (counts per-second) photons count rate, and this indicates an advantage of the PDF method.

Regional Recovery of the Disturbing Gravitational Potential from Satellite Observations of First-, Second- and Third-order Radial Derivatives of the Disturbing Gravitational Potential

NASA Astrophysics Data System (ADS)

Novak, P.; Pitonak, M.; Sprlak, M.

2015-12-01

Recently realized gravity-dedicated satellite missions allow for measuring values of scalar, vectorial (Gravity Recovery And Climate Experiment - GRACE) and second-order tensorial (Gravity field and steady-state Ocean Circulation Explorer - GOCE) parameters of the Earth's gravitational potential. Theoretical aspects related to using moving sensors for measuring elements of a third-order gravitational tensor are currently under investigation, e.g. the gravity-dedicated satellite mission OPTIMA (OPTical Interferometry for global Mass change detection from space) should measure third-order derivatives of the Earth's gravitational potential. This contribution investigates regional recovery of the disturbing gravitational potential on the Earth's surface from satellite observations of first-, second- and third-order radial derivatives of the disturbing gravitational potential. Synthetic measurements along a satellite orbit at the altitude of 250 km are synthetized from the global gravitational model EGM2008 and polluted by the Gaussian noise. The process of downward continuation is stabilized by the Tikhonov regularization. Estimated values of the disturbing gravitational potential are compared with the same quantity synthesized directly from EGM2008. Finally, this contribution also discusses merging a regional solution into a global field as a patchwork.

Possibilities of the regional gravity field recovery from first-, second- and third-order radial derivatives of the disturbing gravitational potential measured on moving platforms

NASA Astrophysics Data System (ADS)

Pitonak, Martin; Sprlak, Michal; Novak, Pavel; Tenzer, Robert

2016-04-01

Recently realized gravity-dedicated satellite missions allow for measuring values of scalar, vectorial (Gravity Recovery And Climate Experiment - GRACE) and second-order tensorial (Gravity field and steady-state Ocean Circulation Explorer - GOCE) parameters of the Earth's gravitational potential. Theoretical aspects related to using moving sensors for measuring elements of the third-order gravitational tensor are currently under investigation, e.g., the gravity field-dedicated satellite mission OPTIMA (OPTical Interferometry for global Mass change detection from space) should measure third-order derivatives of the Earth's gravitational potential. This contribution investigates regional recovery of the disturbing gravitational potential on the Earth's surface from satellite and aerial observations of the first-, second- and third-order radial derivatives of the disturbing gravitational potential. Synthetic measurements along a satellite orbit at the altitude of 250 km and along an aircraft track at the altitude of 10 km are synthetized from the global gravitational model EGM2008 and polluted by the Gaussian noise. The process of downward continuation is stabilized by the Tikhonov regularization. Estimated values of the disturbing gravitational potential are compared with the same quantity synthesized directly from EGM2008.

IQ and the values of nations.

PubMed

Kanazawa, Satoshi

2009-07-01

The origin of values and preferences is an unresolved theoretical question in behavioural and social sciences. The Savanna-IQ Interaction Hypothesis, derived from the Savanna Principle and a theory of the evolution of general intelligence, suggests that more intelligent individuals may be more likely to acquire and espouse evolutionarily novel values and preferences (such as liberalism and atheism and, for men, sexual exclusivity) than less intelligent individuals, but that general intelligence may have no effect on the acquisition and espousal of evolutionarily familiar values. Macro-level analyses show that nations with higher average intelligence are more liberal (have greater highest marginal individual tax rate and, as a result, lower income inequality), less religious (a smaller proportion of the population believes in God or considers themselves religious) and more monogamous. The average intelligence of a population appears to be the strongest predictor of its level of liberalism, atheism and monogamy.

Predictive capabilities of statistical learning methods for lung nodule malignancy classification using diagnostic image features: an investigation using the Lung Image Database Consortium dataset

NASA Astrophysics Data System (ADS)

Hancock, Matthew C.; Magnan, Jerry F.

2017-03-01

To determine the potential usefulness of quantified diagnostic image features as inputs to a CAD system, we investigate the predictive capabilities of statistical learning methods for classifying nodule malignancy, utilizing the Lung Image Database Consortium (LIDC) dataset, and only employ the radiologist-assigned diagnostic feature values for the lung nodules therein, as well as our derived estimates of the diameter and volume of the nodules from the radiologists' annotations. We calculate theoretical upper bounds on the classification accuracy that is achievable by an ideal classifier that only uses the radiologist-assigned feature values, and we obtain an accuracy of 85.74 (+/-1.14)% which is, on average, 4.43% below the theoretical maximum of 90.17%. The corresponding area-under-the-curve (AUC) score is 0.932 (+/-0.012), which increases to 0.949 (+/-0.007) when diameter and volume features are included, along with the accuracy to 88.08 (+/-1.11)%. Our results are comparable to those in the literature that use algorithmically-derived image-based features, which supports our hypothesis that lung nodules can be classified as malignant or benign using only quantified, diagnostic image features, and indicates the competitiveness of this approach. We also analyze how the classification accuracy depends on specific features, and feature subsets, and we rank the features according to their predictive power, statistically demonstrating the top four to be spiculation, lobulation, subtlety, and calcification.

Limb darkening and exoplanets - II. Choosing the best law for optimal retrieval of transit parameters

NASA Astrophysics Data System (ADS)

Espinoza, Néstor; Jordán, Andrés

2016-04-01

Very precise measurements of exoplanet transit light curves both from ground- and space-based observatories make it now possible to fit the limb-darkening coefficients in the transit-fitting procedure rather than fix them to theoretical values. This strategy has been shown to give better results, as fixing the coefficients to theoretical values can give rise to important systematic errors which directly impact the physical properties of the system derived from such light curves such as the planetary radius. However, studies of the effect of limb-darkening assumptions on the retrieved parameters have mostly focused on the widely used quadratic limb-darkening law, leaving out other proposed laws that are either simpler or better descriptions of model intensity profiles. In this work, we show that laws such as the logarithmic, square-root and three-parameter law do a better job that the quadratic and linear laws when deriving parameters from transit light curves, both in terms of bias and precision, for a wide range of situations. We therefore recommend to study which law to use on a case-by-case basis. We provide code to guide the decision of when to use each of these laws and select the optimal one in a mean-square error sense, which we note has a dependence on both stellar and transit parameters. Finally, we demonstrate that the so-called exponential law is non-physical as it typically produces negative intensities close to the limb and should therefore not be used.

A measurement of energy correlations and a determination of αs( M2Z 0) e +e - annihilations at √ s=91 GeV

NASA Astrophysics Data System (ADS)

Akrawy, M. Z.; Alexander, G.; Allison, J.; Allport, P. P.; Anderson, K. J.; Armitage, J. C.; Arnison, G. T. J.; Ashton, P.; Azuelos, G.; Baines, J. T. M.; Ball, A. H.; Banks, J.; Barker, G. J.; Barlow, R. J.; Batley, J. R.; Beck, A.; Becker, J.; Behnke, T.; Bell, K. W.; Bella, G.; Bethke, S.; Biebel, O.; Binder, U.; Bloodworth, I. J.; Bock, P.; Breuker, H.; Brown, R. M.; Brun, R.; Buijs, A.; Burckhart, H. J.; Capiluppi, P.; Carnegie, R. K.; Carter, A. A.; Carter, J. R.; Chang, C. Y.; Charlton, D. G.; Chrin, J. T. M.; Clarke, P. E. L.; Cohen, I.; Collins, W. J.; Conboy, J. E.; Couch, M.; Coupland, M.; Cuffiani, M.; Dado, S.; Dallavalle, G. M.; Debu, P.; Deninno, M. M.; Dieckmann, A.; Dittmar, M.; Dixit, M. S.; Duchovni, E.; Duerdoth, I. P.; Dumas, D. J. P.; El Mamouni, H.; Elcombe, P. A.; Estabrooks, P. G.; Etzion, E.; Fabbri, F.; Farthouat, P.; Fischer, H. M.; Fong, D. G.; French, M. T.; Fukunaga, C.; Gaidot, A.; Ganel, O.; Gary, J. W.; Gascon, J.; Geddes, N. I.; Gee, C. N. P.; Geich-Gimbel, C.; Gensler, S. W.; Gentit, F. X.; Giacomelli, G.; Gibson, V.; Gibson, W. R.; Gillies, J. D.; Goldberg, J.; Goodrick, M. J.; Gorn, W.; Granite, D.; Gross, E.; Grunhaus, J.; Hagedorn, H.; Hagemann, J.; Hansroul, M.; Hargrove, C. K.; Harrus, I.; Hart, J.; Hattersley, P. M.; Hauschild, M.; Hawkes, C. M.; Heflin, E.; Hemingway, R. J.; Heuer, R. D.; Hill, J. C.; Hillier, S. J.; Ho, C.; Hobbs, J. D.; Hobson, P. R.; Hochman, D.; Holl, B.; Homer, R. J.; Hou, S. R.; Howarth, C. P.; Hughes-Jones, R. E.; Humbert, R.; Igo-Kemenes, P.; Ihssen, H.; Imrie, D. C.; Janissen, L.; Jawahery, A.; Jeffreys, P. W.; Jeremie, H.; Jimack, M.; Jobes, M.; Jones, R. W. L.; Jovanovic, P.; Karlen, D.; Kawagoe, K.; Kawamoto, T.; Kellogg, R. G.; Kennedy, B. W.; Kleinwort, C.; Klem, D. E.; Knop, G.; Kobayashi, T.; Kokott, T. P.; Köpke, L.; Kowalewski, R.; Kreutzmann, H.; Kroll, J.; Kuwano, M.; Kyberd, P.; Lafferty, G. D.; Lamarche, F.; Larson, W. J.; Layter, J. G.; Le Du, P.; Leblanc, P.; Lee, A. M.; Lehto, M. H.; Lellouch, D.; Lennert, P.; Lessard, L.; Levinson, L.; Lloyd, S. L.; Loebinger, F. K.; Lorah, J. M.; Lorazo, B.; Losty, M. J.; Ludwig, J.; Ma, J.; Macbeth, A. A.; Mannelli, M.; Marcellini, S.; Maringer, G.; Martin, A. J.; Martin, J. P.; Mashino, T.; Mättig, P.; Maur, U.; McMahon, T. J.; McNutt, J. R.; Meijers, F.; Menszner, D.; Merritt, F. S.; Mes, H.; Michelini, A.; Middleton, R. P.; Mikenberg, G.; Mildenberger, J.; Miller, D. J.; Milstene, C.; Minowa, M.; Mohr, W.; Montanari, A.; Mori, T.; Moss, M. W.; Murphy, P. G.; Murray, W. J.; Nellen, B.; Nguyen, H. H.; Nozaki, M.; O'Dowd, A. J. P.; O'Neale, S. W.; O'Neil, B. P.; Oakham, F. G.; Odorici, F.; Ogg, M.; Oh, H.; Oreglia, M. J.; Orito, S.; Pansart, J. P.; Patrick, G. N.; Pawley, S. J.; Pfister, P.; Pilcher, J. E.; Pinfold, J. L.; Plane, D. E.; Poli, B.; Pouladdej, A.; Prebys, E.; Pritchard, T. W.; Quast, G.; Raab, J.; Redmond, M. W.; Rees, D. L.; Regimbald, M.; Riles, K.; Roach, C. M.; Robins, S. A.; Rollnik, A.; Roney, J. M.; Rossberg, S.; Rossi, A. M.; Routenburg, P.; Runge, K.; Runolfsson, O.; Sanghera, S.; Sansum, R. A.; Sasaki, M.; Saunders, B. J.; Schaile, A. D.; Schaile, O.; Schappert, W.; Scharff-Hansen, P.; Schreiber, S.; Schwarz, J.; Shapira, A.; Shen, B. C.; Sherwood, P.; Simon, A.; Singh, P.; Siroli, G. P.; Skuja, A.; Smith, A. M.; Smith, T. J.; Snow, G. A.; Springer, R. W.; Sproston, M.; Stephens, K.; Stier, H. E.; Stroehmer, R.; Strom, D.; Takeda, H.; Takeshita, T.; Thackray, N. J.; Tsukamoto, T.; Turner, M. F.; Tysarczyk-Niemeyer, G.; van den plas, D.; VanDalen, G. J.; Vasseur, G.; Virtue, C. J.; von der Schmitt, H.; von Krogh, J.; Wagner, A.; Wahl, C.; Walker, J. P.; Ward, C. P.; Ward, D. R.; Watkins, P. M.; Watson, A. T.; Watson, N. K.; Weber, M.; Weisz, S.; Wells, P. S.; Wermes, N.; Weymann, M.; Wilson, G. W.; Wilson, J. A.; Wingerter, I.; Winterer, V.-H.; Wood, N. C.; Wotton, S.; Wuensch, B.; Wyatt, T. R.; Yaari, R.; Yang, Y.; Yekutieli, G.; Yoshida, T.; Zeuner, W.; Zorn, G. T.; OPAL Collaboration

1990-12-01

From an analysis of multi-hadron events from Z 0 decays, values of the strong coupling constant αs( M2Z 0)=0.131±0.006 (exp)±0.002(theor.) and αs( Mz02) = -0.009+0.007(exp.) -0.002+0.006(theor.) are derived from the energy-energy correlation distribution and its asymmetry, respectively, assuming the QCD renormalization scale μ= MZ0. The theoretical error accounts for differences between O( α2s) calculations. A two parameter fit Λ overlineMS and the renormalization scale μ leads to Λ overlineMS=216±85 MeV and {μ 2}/{s}=0.027±0.013 or to αs( M2Z 0)=0.117 +0.006-0.008(exp.) for the energy-energy correlation distribution. The energy-energy correlation asymmetry distribution is insensitive to a scale change: thus the α s value quoted above for this variable includes the theoretical uncertainty associated with the renormalization scale.

Complete passive vibration suppression using multi-layered piezoelectric element, inductor, and resistor

NASA Astrophysics Data System (ADS)

Yamada, Keisuke

2017-01-01

This paper describes passive technique for suppressing vibration in flexible structures using a multi-layered piezoelectric element, an inductor, and a resistor. The objective of using a multi-layered piezoelectric element is to increase its capacitance. A piezoelectric element with a large capacitance value does not require an active electrical circuit to simulate an inductor with a large inductance value. The effect of multi-layering of piezoelectric elements was theoretically analyzed through an equivalent transformation of a multi-layered piezoelectric element into a single-layered piezoelectric element. The governing equations were derived using this equivalent transformation. The effect of the resistances of the inductor and piezoelectric elements were considered because the sum of these resistances may exceed the optimum resistance. The performance of the passive vibration suppression using an LR circuit was compared to that of the method where a resistive circuit is used assuming that the sum of the resistances of the inductor and piezoelectric elements exceeds the optimum resistance. The effectiveness of the proposed method and theoretical analysis was verified through simulations and experiments.

Enhanced thermoelectric properties of graphene oxide patterned by nanoroads.

PubMed

Zhou, Si; Guo, Yu; Zhao, Jijun

2016-04-21

The thermoelectric properties of two-dimensional (2D) materials are of great interest for both fundamental science and device applications. Graphene oxide (GO), whose physical properties are highly tailorable by chemical and structural modifications, is a potential 2D thermoelectric material. In this report, we pattern nanoroads on GO sheets with epoxide functionalization, and investigate their ballistic thermoelectric transport properties based on density functional theory and the nonequilibrium Green's function method. These graphene oxide nanoroads (GONRDs) are all semiconductors with their band gaps tunable by the road width, edge orientation, and the structure of the GO matrix. These nanostructures show appreciable electrical conductance at certain doping levels and enhanced thermopower of 127-287 μV K(-1), yielding a power factor 4-22 times of the graphene value; meanwhile, the lattice thermal conductance is remarkably reduced to 15-22% of the graphene value; consequently, attaining the figure of merit of 0.05-0.75. Our theoretical results are not only helpful for understanding the thermoelectric properties of graphene and its derivatives, but also would guide the theoretical design and experimental fabrication of graphene-based thermoelectric devices of high performance.

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.

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

Diffusely scattered and transmitted elastic waves by random rough solid-solid interfaces using an elastodynamic Kirchhoff approximation

NASA Astrophysics Data System (ADS)

Shi, Fan; Lowe, Mike; Craster, Richard

2017-06-01

Elastic waves scattered by random rough interfaces separating two distinct media play an important role in modeling phonon scattering and impact upon thermal transport models, and are also integral to ultrasonic inspection. We introduce theoretical formulas for the diffuse field of elastic waves scattered by, and transmitted across, random rough solid-solid interfaces using the elastodynamic Kirchhoff approximation. The new formulas are validated by comparison with numerical Monte Carlo simulations, for a wide range of roughness (rms σ ≤λ /3 , correlation length λ0≥ wavelength λ ), demonstrating a significant improvement over the widely used small-perturbation approach, which is valid only for surfaces with small rms values. Physical analysis using the theoretical formulas derived here demonstrates that increasing the rms value leads to a considerable change of the scattering patterns for each mode. The roughness has different effects on the reflection and the transmission, with a strong dependence on the material properties. In the special case of a perfect match of the wave speed of the two solid media, the transmission is the same as the case for a flat interface. We pay particular attention to scattering in the specular direction, often used as an observable quantity, in terms of the roughness parameters, showing a peak at an intermediate value of rms; this rms value coincides with that predicted by the Rayleigh parameter.

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).

Stellar and wind parameters of massive stars from spectral analysis

NASA Astrophysics Data System (ADS)

Araya, Ignacio; Curé, Michel

2017-11-01

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 wide range of massive stars. Our stellar properties encompass the effective temperature, the surface gravity, the stellar radius, the micro-turbulence velocity, the rotational velocity and the Si abundance. For wind properties we consider the mass-loss rate, the terminal velocity and the line-force parameters α, k and δ (from the 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).

Novel tacrine/acridine anticholinesterase inhibitors with piperazine and thiourea linkers.

PubMed

Hamulakova, Slavka; Imrich, Jan; Janovec, Ladislav; Kristian, Pavol; Danihel, Ivan; Holas, Ondrej; Pohanka, Miroslav; Böhm, Stanislav; Kozurkova, Maria; Kuca, Kamil

2014-09-01

A new series of substituted tacrine/acridine and tacrine/tacrine dimers with aliphatic or alkylene-thiourea linkers was synthesized and the potential of these compounds as novel human acetylcholinesterase (hAChE) and human butyrylcholinesterase (hBChE) inhibitors with nanomolar inhibition activity was evaluated. The most potent AChE inhibitor was found to be homodimeric tacrine derivative 14a, which demonstrated an IC50 value of 2 nM; this value indicates an activity rate which is 250-times higher than that of tacrine 1 and 7500-times higher than 7-MEOTA 15, the compounds which were used as standards in the study. IC50 values of derivatives 1, 9, 10, 14b and 15 were compared with the dissociation constants of the enzyme-inhibitor complex, Ki1, and the enzyme-substrate-inhibitor complex, Ki2, for. A dual binding site is presumed for the synthesized compounds which possess two tacrines or tacrine and acridine as terminal moieties show evidence of dual site binding. DFT calculations of theoretical desolvation free energies, ΔΔGtheor, and docking studies elucidate these suggestions in more detail. Copyright © 2014 Elsevier B.V. All rights reserved.

Isolation and Characterization of Acetylated Derivative of Recombinant Insulin Lispro Produced in Escherichia coli.

PubMed

Szewczak, Joanna; Bierczyńska-Krzysik, Anna; Piejko, Marcin; Mak, Paweł; Stadnik, Dorota

2015-07-01

Insulin lispro is a rapid-acting insulin analogue produced by recombinant DNA technology. As a biosynthetic drug, the protein undergoes strict monitoring aiming for detection and characterization of impurities. The goal of this study was to isolate and identify a derivative of insulin lispro formed during biosynthesis. For this purpose, ion exchange chromatography in combination with endoproteinase Glu-C digestion, MALDI-TOF/TOF mass spectrometry and Edman sequencing were employed. Ion exchange chromatography analysis of related proteins in development batches of recombinant insulin lispro revealed the existence of unknown derivative in excess of the assumed limit. Its molecular mass was 42 Da higher than the theoretical mass of Lys(B31) insulin lispro--one of the expected process-related intermediates. Endoproteinase Glu-C cleavage enabled indication of the modified peptide. Tandem mass spectrometry (MS/MS) allowed to explore the location and type of the modification. The 42 amu shift was present in the mass of y-type ions, while b-type ions were in agreement with theoretical values. It suggested that the modification is present on B31 lysine. Further inquiry revealed the presence of two diagnostic ions for lysine acetylation at m/z 143.1 and 126.1. In addition, the peptide was isolated and sequenced by Edman degradation. Standards of phenylthiohydantoin derivatives of N-ε-acetyl-L-lysine and N-ε-trimethyl-L-lysine, not available commercially, were synthesized in the laboratory. The retention time of the modified residue confirmed its identity as N-ε-acetyl-L-lysine. The derivative of insulin lispro formed during biosynthesis of the drug was identified to be N-ε-acetyl-L-lysine (B31) insulin lispro.

AAPI college students' willingness to seek counseling: the role of culture, stigma, and attitudes.

PubMed

Choi, Na-Yeun; Miller, Matthew J

2014-07-01

This study tested 4 theoretically and empirically derived structural equation models of Asian, Asian American, and Pacific Islanders' willingness to seek counseling with a sample of 278 college students. The models represented competing hypotheses regarding the manner in which Asian cultural values, European American cultural values, public stigma, stigma by close others, self-stigma, and attitudes toward seeking professional help related to willingness to seek counseling. We found that Asian and European American cultural values differentially related to willingness to seek counseling indirectly through specific indirect pathways (public stigma, stigma by close others, self-stigma, and attitudes toward seeking professional help). Our results also showed that the magnitude of model-implied relationships did not vary as a function of generational status. Study limitations, future directions for research, and implications for counseling are discussed.

Thermal equation of state of TiC: A synchrotron x-ray diffraction study

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

Yu Xiaohui; National Lab for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100080; Department of Physics, University of Science and Technology of China, Hefei 230026

2010-06-15

The pressure-volume-temperature measurements were carried out for titanium carbide (TiC) at pressures and temperatures up to 8.1 GPa and 1273 K using energy-dispersive synchrotron x-ray diffraction. Thermoelastic parameters were derived for TiC based on a modified high-temperature Birch-Murnaghan equation of state and a thermal pressure approach. With the pressure derivative of the bulk modulus, K{sub 0}{sup '}, fixed at 4.0, we obtain: the ambient bulk modulus K{sub 0}=268(6) GPa, which is comparable to previously reported value; temperature derivative of bulk modulus at constant pressure ({partial_derivative}K{sub T}/{partial_derivative}T){sub P}=-0.026(9) GPa K{sup -1}, volumetric thermal expansivity {alpha}{sub T}(K{sup -1})=a+bT with a=1.62(12)x10{sup -5} K{supmore » -1} and b=1.07(17)x10{sup -8} K{sup -2}, pressure derivative of thermal expansion ({partial_derivative}{alpha}/{partial_derivative}P){sub T}=(-3.62{+-}1.14)x10{sup -7} GPa{sup -1} K{sup -1}, and temperature derivative of bulk modulus at constant volume ({partial_derivative}K{sub T}/{partial_derivative}T){sub V}=-0.015(8) GPa K{sup -1}. These results provide fundamental thermophysical properties for TiC for the first time and are important to theoretical and computational modeling of transition metal carbides.« less

Antioxidant activity of omega-3 derivatives and their delivery via nanocages and nanocones: DFT and experimental in vivo investigation.

PubMed

Najafi, Houshang; Changizi-Ashtiyani, Saeed; Najafi, Meysam

2017-10-28

The antioxidant properties of omega-3 were investigated via experimental in vivo and theoretical methods. For experimental evaluation, oxidative stress was induced by 30 min bilateral renal ischemia and 24 h of reperfusion in male Sprague Dawley rats. The oxidative stress was evaluated through measuring malondialdehyde (MDA) and ferric reducing/antioxidant power (FRAP) levels in renal tissue. In theoretical methods, the reaction enthalpies of antioxidant mechanisms of omega-3 were calculated and the effects of NHMe, OMe, OH, Cl, and Me substituents on its antioxidant activity were investigated. Moreover, the omega-3 delivery potential by carbon and boron nitride nanocages and naocones were evaluated. The experimental results showed that omega-3 administration decreases MDA and increases FRAP levels after their changes by ischemia/reperfusion. Theoretical results indicated that NHMe and OMe substituents can significantly improve the antioxidant activity of omega-3. Also, boron nitride nanocone (BNNC) has higher |∆E ad | values, so it has higher potential for omega-3 delivery. Taken together, the new findings presented here indicate that omega-3 has anti-oxidative properties and NHMe and OMe substituents can improve its antioxidant activity. Moreover, adsorption of omega-3 on the surface of the studied nanostructures was exothermic, and BNNC with higher |∆Ead| values has higher potential for omega-3 delivery. Graphical abstract The interaction and adsorption of BNNC with omega-3 is exothermic and experimentally possible from the energetic viewpoint, so the BNNC with higher |∆E ad | and |∆G ad | values has higher potential for omega-3 delivery.

Effect of an angular trajectory kick in a high-gain free-electron laser

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

Baxevanis, Panagiotis; Huang, Zhirong; Stupakov, Gennady

In a free-electron laser, a transverse momentum offset (or “kick”) results in an oscillation of the centroid of the electron beam about the undulator axis. Studying the influence of this effect on the free-electron laser (FEL) interaction is important both from a tolerance point of view and for its potential diagnostic applications. In this paper, we present a self-consistent theoretical analysis of a high-gain FEL driven by such a “kicked” beam. In particular, we derive a solution to the three-dimensional, linearized initial value problem of the FEL through an orthogonal expansion technique and also describe a variational method for calculatingmore » the average FEL growth rate. Lastly, our results are benchmarked with genesis simulations and provide a robust theoretical background for a comparison with previous analytical results.« less

Effect of an angular trajectory kick in a high-gain free-electron laser

DOE PAGES

Baxevanis, Panagiotis; Huang, Zhirong; Stupakov, Gennady

2017-04-18

In a free-electron laser, a transverse momentum offset (or “kick”) results in an oscillation of the centroid of the electron beam about the undulator axis. Studying the influence of this effect on the free-electron laser (FEL) interaction is important both from a tolerance point of view and for its potential diagnostic applications. In this paper, we present a self-consistent theoretical analysis of a high-gain FEL driven by such a “kicked” beam. In particular, we derive a solution to the three-dimensional, linearized initial value problem of the FEL through an orthogonal expansion technique and also describe a variational method for calculatingmore » the average FEL growth rate. Lastly, our results are benchmarked with genesis simulations and provide a robust theoretical background for a comparison with previous analytical results.« less

Relations between temperature coefficients of permittivity and elastic compliances in PZT ceramics near the morphotropic phase boundary.

PubMed

Boudys, M

1991-01-01

Variations of temperature coefficients of permittivity epsilon(33)(T), elastic compliances at constant electric fields s(11)(E), and constant polarization s(11)(P) with a Zr/Ti ratio of Pb(Zr(x)Ti(1-x))O(3) and Pb[(Sb(1/3)Mn(2/3))(0.05)Zr(x)Ti (0.95-x)]O(3) solid solutions, were investigated. Relations between temperature coefficients of epsilon(33)(T ), S(11)(E), and S(11) (P) were theoretically derived; a discrepancy was found between theoretical relations and experimental results. On the basis of the observed discrepancy, it is proposed that some extrinsic effects arising from the motion of interphase boundaries between the tetragonal and the rhombohedral phases which exist in grains contribute to values of both elastic compliances.

Measuring meaning in life following cancer

PubMed Central

Jim, Heather S.; Purnell, Jason Q.; Richardson, Susan A.; Golden-Kreutz, Deanna; Andersen, Barbara L.

2007-01-01

Meaning in life is a multi-faceted construct that has been conceptualized in diverse ways. It refers broadly to the value and purpose of life, important life goals, and for some, spirituality. We developed a measure of meaning in life derived from this conceptualization and designed to be a synthesis of relevant theoretical and empirical traditions. Two samples, all cancer patients, provided data for scale development and psychometric study. From exploratory and confirmatory factor analyses the Meaning in Life Scale (MiLS) emerged, and includes four aspects: Harmony and Peace, Life Perspective, Purpose and Goals, Confusion and Lessened Meaning, and Benefits of Spirituality. Supporting data for reliability (internal consistency, test–retest) and construct validity (convergent, discriminant, individual differences) are provided. The MiLS offers a theoretically based and psychometrically sound assessment of meaning in life suitable for use with cancer patients. PMID:16838197

A Fortran 77 computer code for damped least-squares inversion of Slingram electromagnetic anomalies over thin tabular conductors

NASA Astrophysics Data System (ADS)

Dondurur, Derman; Sarı, Coşkun

2004-07-01

A FORTRAN 77 computer code is presented that permits the inversion of Slingram electromagnetic anomalies to an optimal conductor model. Damped least-squares inversion algorithm is used to estimate the anomalous body parameters, e.g. depth, dip and surface projection point of the target. Iteration progress is controlled by maximum relative error value and iteration continued until a tolerance value was satisfied, while the modification of Marquardt's parameter is controlled by sum of the squared errors value. In order to form the Jacobian matrix, the partial derivatives of theoretical anomaly expression with respect to the parameters being optimised are calculated by numerical differentiation by using first-order forward finite differences. A theoretical and two field anomalies are inserted to test the accuracy and applicability of the present inversion program. Inversion of the field data indicated that depth and the surface projection point parameters of the conductor are estimated correctly, however, considerable discrepancies appeared on the estimated dip angles. It is therefore concluded that the most important factor resulting in the misfit between observed and calculated data is due to the fact that the theory used for computing Slingram anomalies is valid for only thin conductors and this assumption might have caused incorrect dip estimates in the case of wide conductors.

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.

Estimation of ion competition via correlated responsivity offset in linear ion trap mass spectrometry analysis: theory and practical use in the analysis of cyanobacterial hepatotoxin microcystin-LR in extracts of food additives.

PubMed

Urban, Jan; Hrouzek, Pavel; Stys, Dalibor; Martens, Harald

2013-01-01

Responsivity is a conversion qualification of a measurement device given by the functional dependence between the input and output quantities. A concentration-response-dependent calibration curve represents the most simple experiment for the measurement of responsivity in mass spectrometry. The cyanobacterial hepatotoxin microcystin-LR content in complex biological matrices of food additives was chosen as a model example of a typical problem. The calibration curves for pure microcystin and its mixtures with extracts of green alga and fish meat were reconstructed from the series of measurement. A novel approach for the quantitative estimation of ion competition in ESI is proposed in this paper. We define the correlated responsivity offset in the intensity values using the approximation of minimal correlation given by the matrix to the target mass values of the analyte. The estimation of the matrix influence enables the approximation of the position of a priori unknown responsivity and was easily evaluated using a simple algorithm. The method itself is directly derived from the basic attributes of the theory of measurements. There is sufficient agreement between the theoretical and experimental values. However, some theoretical issues are discussed to avoid misinterpretations and excessive expectations.

Estimation of Ion Competition via Correlated Responsivity Offset in Linear Ion Trap Mass Spectrometry Analysis: Theory and Practical Use in the Analysis of Cyanobacterial Hepatotoxin Microcystin-LR in Extracts of Food Additives

PubMed Central

Hrouzek, Pavel; Štys, Dalibor; Martens, Harald

2013-01-01

Responsivity is a conversion qualification of a measurement device given by the functional dependence between the input and output quantities. A concentration-response-dependent calibration curve represents the most simple experiment for the measurement of responsivity in mass spectrometry. The cyanobacterial hepatotoxin microcystin-LR content in complex biological matrices of food additives was chosen as a model example of a typical problem. The calibration curves for pure microcystin and its mixtures with extracts of green alga and fish meat were reconstructed from the series of measurement. A novel approach for the quantitative estimation of ion competition in ESI is proposed in this paper. We define the correlated responsivity offset in the intensity values using the approximation of minimal correlation given by the matrix to the target mass values of the analyte. The estimation of the matrix influence enables the approximation of the position of a priori unknown responsivity and was easily evaluated using a simple algorithm. The method itself is directly derived from the basic attributes of the theory of measurements. There is sufficient agreement between the theoretical and experimental values. However, some theoretical issues are discussed to avoid misinterpretations and excessive expectations. PMID:23586036

Experimental and theoretical investigation of the first-order hyperpolarizability of a class of triarylamine derivatives

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

Silva, Daniel L., E-mail: dlsilva.physics@gmail.com, E-mail: deboni@ifsc.usp.br; Instituto de Física, Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP; Fonseca, Ruben D.

2015-02-14

This paper reports on the static and dynamic first-order hyperpolarizabilities of a class of push-pull octupolar triarylamine derivatives dissolved in toluene. We have combined hyper-Rayleigh scattering experiment and the coupled perturbed Hartree-Fock method implemented at the Density Functional Theory (DFT) level of theory to determine the static and dynamic (at 1064 nm) first-order hyperpolarizability (β{sub HRS}) of nine triarylamine derivatives with distinct electron-withdrawing groups. In four of these derivatives, an azoaromatic unit is inserted and a pronounceable increase of the first-order hyperpolarizability is reported. Based on the theoretical results, the dipolar/octupolar character of the derivatives is determined. By using amore » polarizable continuum model in combination with the DFT calculations, it was found that although solvated in an aprotic and low dielectric constant solvent, due to solvent-induced polarization and the frequency dispersion effect, the environment substantially affects the first-order hyperpolarizability of all derivatives investigated. This statement is supported due to the solvent effects to be essential for the better agreement between theoretical results and experimental data concerning the dynamic first-order hyperpolarizability of the derivatives. The first-order hyperpolarizability of the derivatives was also modeled using the two- and three-level models, where the relationship between static and dynamic first hyperpolarizabilities is given by a frequency dispersion model. Using this approach, it was verified that the dynamic first hyperpolarizability of the derivatives is satisfactorily reproduced by the two-level model and that, in the case of the derivatives with an azoaromatic unit, the use of a damped few-level model is essential for, considering also the molecular size of such derivatives, a good quantitative agreement between theoretical results and experimental data to be observed.« less

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.

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.

Virtual Excitation and Multiple Scattering Correction Terms to the Neutron Index of Refraction for Hydrogen.

PubMed

Schoen, K; Snow, W M; Kaiser, H; Werner, S A

2005-01-01

The neutron index of refraction is generally derived theoretically in the Fermi approximation. However, the Fermi approximation neglects the effects of the binding of the nuclei of a material as well as multiple scattering. Calculations by Nowak introduced correction terms to the neutron index of refraction that are quadratic in the scattering length and of order 10(-3) fm for hydrogen and deuterium. These correction terms produce a small shift in the final value for the coherent scattering length of H2 in a recent neutron interferometry experiment.

Noncolocated Time-Reversal MUSIC: High-SNR Distribution of Null Spectrum

NASA Astrophysics Data System (ADS)

Ciuonzo, Domenico; Rossi, Pierluigi Salvo

2017-04-01

We derive the asymptotic distribution of the null spectrum of the well-known Multiple Signal Classification (MUSIC) in its computational Time-Reversal (TR) form. The result pertains to a single-frequency non-colocated multistatic scenario and several TR-MUSIC variants are here investigated. The analysis builds upon the 1st-order perturbation of the singular value decomposition and allows a simple characterization of null-spectrum moments (up to the 2nd order). This enables a comparison in terms of spectrums stability. Finally, a numerical analysis is provided to confirm the theoretical findings.

Synthesis, antimicrobial activity and advances in structure-activity relationships (SARs) of novel tri-substituted thiazole derivatives.

PubMed

Reddy, Guda Mallikarjuna; Garcia, Jarem Raul; Reddy, Vemulapati Hanuman; de Andrade, Ageo Meier; Camilo, Alexandre; Pontes Ribeiro, Renan Augusto; de Lazaro, Sergio Ricardo

2016-11-10

Trisubstituted thiazoles were synthesized and studied for their antimicrobial activity and supported by theoretical calculations. In addition, MIC, MBC and MFC were also tested. Moreover, the present study was analyzed to scrutinize comprehensive structure-activity relationships. In fact, LUMO orbital energy and orbital orientation was reliable to explain their antibacterial and antifungal assay. Amongst the tested compounds, tri-methyl-substituted thiazole compound showed higher antimicrobial activity and low MIC value due to highest LUMO energy. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

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.

A new proof of the generalized Hamiltonian–Real calculus

PubMed Central

Gao, Hua; Mandic, Danilo P.

2016-01-01

The recently introduced generalized Hamiltonian–Real (GHR) calculus comprises, for the first time, the product and chain rules that makes it a powerful tool for quaternion-based optimization and adaptive signal processing. In this paper, we introduce novel dual relationships between the GHR calculus and multivariate real calculus, in order to provide a new, simpler proof of the GHR derivative rules. This further reinforces the theoretical foundation of the GHR calculus and provides a convenient methodology for generic extensions of real- and complex-valued learning algorithms to the quaternion domain.

Effect of microstructural damage on ply stresses in laminated composites

NASA Technical Reports Server (NTRS)

Allen, D. H.; Nottorf, E. W.; Harris, C. E.

1988-01-01

The mechanisms involved in damage and failure of laminated orthotropic composites are investigated theoretically. The continuum model developed accounts for both matrix cracks and interply delamination using second-order tensor-valued internal-state variables based on the locally averaged microcrack dynamics. The derivation of the model is given in detail, and numerical results for sample problems are presented in extensive graphs and tables. The model is shown to be effective in predicting stresses at the ply level, and significant damage-induced decreases in laminate stress states are found.

Model for diffuse interstellar clouds: improvements to the theory of molecular hydrogen photodestruction and to the gas phase chemistry of carbon monoxide

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

Federman, S.R.

1979-01-01

A theoretical model has been developed to determine physical processes in conjunction with astrophysical observation. The calculations are based on isobaric, steady-state, plane-parallel conditions. In the model, the cloud is illuminated by ultraviolet radiation from one side. The density and temperature of the gas are derived by invoking energy conservation in terms of thermal balance. The derived values for density and temperature then are used to determine the abundances of approximately fifty atomic and molecular species, including important ionic species and simple carbon and oxygen bearing molecules. Except for molecular hydrogen formation on dust grains, binary gas phase reactions aremore » used to develop the chemistry of the model cloud. The theoretical model has been found to be appropriate for a particular range of physical parameters. The results of the steady-state calculations have been compared to ultraviolet observations, predominantly those made with the Copernicus satellite. The theory of molecular hydrogen photodestruction has been reexamined so that improvements to the model can be made. By analyzing the region where the atomic to molecuar hydrogen transition occurs, several processes have been found to contribute to dissociation.« less

One- and Two-Equation Models to Simulate Ion Transport in Charged Porous Electrodes

DOE PAGES

Gabitto, Jorge; Tsouris, Costas

2018-01-19

Energy storage in porous capacitor materials, capacitive deionization (CDI) for water desalination, capacitive energy generation, geophysical applications, and removal of heavy ions from wastewater streams are some examples of processes where understanding of ionic transport processes in charged porous media is very important. In this work, one- and two-equation models are derived to simulate ionic transport processes in heterogeneous porous media comprising two different pore sizes. It is based on a theory for capacitive charging by ideally polarizable porous electrodes without Faradaic reactions or specific adsorption of ions. A two-step volume averaging technique is used to derive the averaged transportmore » equations for multi-ionic systems without any further assumptions, such as thin electrical double layers or Donnan equilibrium. A comparison between both models is presented. The effective transport parameters for isotropic porous media are calculated by solving the corresponding closure problems. An approximate analytical procedure is proposed to solve the closure problems. Numerical and theoretical calculations show that the approximate analytical procedure yields adequate solutions. Lastly, a theoretical analysis shows that the value of interphase pseudo-transport coefficients determines which model to use.« less

One- and Two-Equation Models to Simulate Ion Transport in Charged Porous Electrodes

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

Gabitto, Jorge; Tsouris, Costas

Energy storage in porous capacitor materials, capacitive deionization (CDI) for water desalination, capacitive energy generation, geophysical applications, and removal of heavy ions from wastewater streams are some examples of processes where understanding of ionic transport processes in charged porous media is very important. In this work, one- and two-equation models are derived to simulate ionic transport processes in heterogeneous porous media comprising two different pore sizes. It is based on a theory for capacitive charging by ideally polarizable porous electrodes without Faradaic reactions or specific adsorption of ions. A two-step volume averaging technique is used to derive the averaged transportmore » equations for multi-ionic systems without any further assumptions, such as thin electrical double layers or Donnan equilibrium. A comparison between both models is presented. The effective transport parameters for isotropic porous media are calculated by solving the corresponding closure problems. An approximate analytical procedure is proposed to solve the closure problems. Numerical and theoretical calculations show that the approximate analytical procedure yields adequate solutions. Lastly, a theoretical analysis shows that the value of interphase pseudo-transport coefficients determines which model to use.« less

Marginal instability threshold condition of the aperiodic ordinary mode in equal-mass plasmas

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

Vafin, S.; Schlickeiser, R.; Yoon, P. H.

The purely growing ordinary (O) mode instability for counter-streaming bi-Maxwellian plasma particle distribution functions has recently received renewed attention due to its importance for the solar wind plasma. Here, the analytical marginal instability condition is derived for magnetized plasmas consisting of equal-mass charged particles, distributed in counter-streams with equal temperatures. The equal-mass composition assumption enormously facilitates the theoretical analysis due to the equality of the values of the electron and positron (positive and negative ion) plasma and gyrofrequencies. The existence of a new instability domain of the O-mode at small plasma beta values is confirmed, when the parallel counter-stream freemore » energy exceeds the perpendicular bi-Maxwellian free energy.« less

Explicit robust schemes for implementation of a class of principal value-based constitutive models: Theoretical development

NASA Technical Reports Server (NTRS)

Saleeb, A. F.; Arnold, S. M.

1991-01-01

The issue of developing effective and robust schemes to implement a class of the Ogden-type hyperelastic constitutive models is addressed. To this end, explicit forms for the corresponding material tangent stiffness tensors are developed, and these are valid for the entire deformation range; i.e., with both distinct as well as repeated principal-stretch values. Throughout the analysis the various implications of the underlying property of separability of the strain-energy functions are exploited, thus leading to compact final forms of the tensor expressions. In particular, this facilitated the treatment of complex cases of uncoupled volumetric/deviatoric formulations for incompressible materials. The forms derived are also amenable for use with symbolic-manipulation packages for systematic code generation.

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.

Hierarchical equations of motion method applied to nonequilibrium heat transport in model molecular junctions: Transient heat current and high-order moments of the current operator

NASA Astrophysics Data System (ADS)

Song, Linze; Shi, Qiang

2017-02-01

We present a theoretical approach to study nonequilibrium quantum heat transport in molecular junctions described by a spin-boson type model. Based on the Feynman-Vernon path integral influence functional formalism, expressions for the average value and high-order moments of the heat current operators are derived, which are further obtained directly from the auxiliary density operators (ADOs) in the hierarchical equations of motion (HEOM) method. Distribution of the heat current is then derived from the high-order moments. As the HEOM method is nonperturbative and capable of treating non-Markovian system-environment interactions, the method can be applied to various problems of nonequilibrium quantum heat transport beyond the weak coupling regime.

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).

Theoretical model of gravitational perturbation of current collector axisymmetric flow field

NASA Astrophysics Data System (ADS)

Walker, John S.; Brown, Samuel H.; Sondergaard, Neal A.

1989-03-01

Some designs of liquid metal collectors in homopolar motors and generators are essentially rotating liquid metal fluids in cylindrical channels with free surfaces and will, at critical rotational speeds, become unstable. The role of gravity in modifying this ejection instability is investigated. Some gravitational effects can be theoretically treated by perturbation techniques on the axisymmetric base flow of the liquid metal. This leads to a modification of previously calculated critical current collector ejection values neglecting gravity effects. The derivation of the mathematical model which determines the perturbation of the liquid metal base flow due to gravitational effects is documented. Since gravity is a small force compared with the centrifugal effects, the base flow solutions can be expanded in inverse powers of the Froude number and modified liquid flow profiles can be determined as a function of the azimuthal angle. This model will be used in later work to theoretically study the effects of gravity on the ejection point of the current collector. A rederivation of the hydrodynamic instability threshold of a liquid metal current collector is presented.

Theoretical model of gravitational perturbation of current collector axisymmetric flow field

NASA Astrophysics Data System (ADS)

Walker, John S.; Brown, Samuel H.; Sondergaard, Neal A.

1990-05-01

Some designs of liquid-metal current collectors in homopolar motors and generators are essentially rotating liquid-metal fluids in cylindrical channels with free surfaces and will, at critical rotational speeds, become unstable. An investigation at David Taylor Research Center is being performed to understand the role of gravity in modifying this ejection instability. Some gravitational effects can be theoretically treated by perturbation techniques on the axisymmetric base flow of the liquid metal. This leads to a modification of previously calculated critical-current-collector ejection values neglecting gravity effects. The purpose of this paper is to document the derivation of the mathematical model which determines the perturbation of the liquid-metal base flow due to gravitational effects. Since gravity is a small force compared with the centrifugal effects, the base flow solutions can be expanded in inverse powers of the Froude number and modified liquid-flow profiles can be determined as a function of the azimuthal angle. This model will be used in later work to theoretically study the effects of gravity on the ejection point of the current collector.

A comparison between two powder compaction parameters of plasticity: the effective medium A parameter and the Heckel 1/K parameter.

PubMed

Mahmoodi, Foad; Klevan, Ingvild; Nordström, Josefina; Alderborn, Göran; Frenning, Göran

2013-09-10

The purpose of the research was to introduce a procedure to derive a powder compression parameter (EM A) representing particle yield stress using an effective medium equation and to compare the EM A parameter with the Heckel compression parameter (1/K). 16 pharmaceutical powders, including drugs and excipients, were compressed in a materials testing instrument and powder compression profiles were derived using the EM and Heckel equations. The compression profiles thus obtained could be sub-divided into regions among which one region was approximately linear and from this region, the compression parameters EM A and 1/K were calculated. A linear relationship between the EM A parameter and the 1/K parameter was obtained with a strong correlation. The slope of the plot was close to 1 (0.84) and the intercept of the plot was small in comparison to the range of parameter values obtained. The relationship between the theoretical EM A parameter and the 1/K parameter supports the interpretation of the empirical Heckel parameter as being a measure of yield stress. It is concluded that the combination of Heckel and EM equations represents a suitable procedure to derive a value of particle plasticity from powder compression data. Copyright © 2013 Elsevier B.V. All rights reserved.

The abundances of methane and ortho/para hydrogen on Uranus and Neptune: Implications of New Laboratory 4-0 H2 quadrupole line parameters

NASA Technical Reports Server (NTRS)

Baines, Kevin H.; Mickelson, M. E.; Larson, Lee E.; Ferguson, David W.

1995-01-01

The tropospheric methane molar fraction (f(sub CH4, t) and the ortho/para hydrogen ratio are derived for Uranus and Neptune based on new determinations of spectroscopic parameters for key hydrogen features as reported by D. W./ Ferguson et al. (1993). For each planet, the relatively weak laboratory linestrengths (approximately 30 and 15% less than the theoretical 4-0 S(0) and S(1) linestrengths, respectively) results, when compared to analyses adopting theroetical values, in a approximately 30% decrease in the tropospheric methane ratio and a comparable increase in the pressure level of the optically thick cloudtop marking the bottom of the visible atmosphere (P(sub c/d)). The increase in the ratio of S(1)/S(0) linestrengths from 4.4 (theoretical) to approximately 5.9 (measured) results in a decrease in the range of viable ortho/para ratios; an equilibrium hydrogen distribution is now the best fit for both planets. The methane mixing ratios reported here are in agreement with the value of 0.023 derived by the Voyager Radio Occultation Experiment (G. F. Lindal, 1992) for Neptune, but slightly lower than the Voyager Uranus measurement of 0.023 reported by G. F. LIndel et al. (1987). The relative carbon-to-hydrogen abundances for Uranus and Neptune support planetary formation mechanisms involving the dissolution of carbon-bearing planetesimals in the atmospheres of both planets during their early stages of formation (e.g., J. B. Pollack et al., 1986).

The economic value of remote sensing of earth resources from space: An ERTS overview and the value of continuity of service. Volume 3: Intensive use of living resources, agriculture. Part 3: The integrated impact of improved (ERS) information on US agricultural commodities

NASA Technical Reports Server (NTRS)

Seidel, A. D.

1974-01-01

The economic value of information produced by an assumed operational version of an earth resources survey satellite of the ERTS class is assessed. The theoretical capability of an ERTS system to provide improved agricultural forecasts is analyzed and this analysis is used as a reasonable input to the econometric methods derived by ECON. An econometric investigation into the markets for agricultural commodities is summarized. An overview of the effort including the objectives, scopes, and architecture of the analysis, and the estimation strategy employed is presented. The results and conclusions focus on the economic importance of improved crop forecasts, U.S. exports, and government policy operations. Several promising avenues of further investigation are suggested.

Theoretical investigations of plasma processes in the ion bombardment thruster

NASA Technical Reports Server (NTRS)

Wilhelm, H. E.

1975-01-01

A physical model for a thruster discharge was developed, consisting of a spatially diverging plasma sustained electrically between a small ring cathode and a larger ring anode in a cylindrical chamber with an axial magnetic field. The associated boundary-value problem for the coupled partial differential equations with mixed boundary conditions, which describe the electric potential and the plasma velocity fields, was solved in closed form. By means of quantum-mechanical perturbation theory, a formula for the number S(E) of atoms sputtered on the average by an ion of energy E was derived from first principles. The boundary-value problem describing the diffusion of the sputtered atoms through the surrounding rarefied electron-ion plasma to the system surfaces of ion propulsion systems was formulated and treated analytically. It is shown that outer boundary-value problems of this type lead to a complex integral equation, which requires numerical resolution.

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

Average value of the shape and direction factor in the equation of refractive index

NASA Astrophysics Data System (ADS)

Zhang, Tao

2017-10-01

The theoretical calculation of the refractive indices is of great significance for the developments of new optical materials. The calculation method of refractive index, which was deduced from the electron-cloud-conductor model, contains the shape and direction factor 〈g〉. 〈g〉 affects the electromagnetic-induction energy absorbed by the electron clouds, thereby influencing the refractive indices. It is not yet known how to calculate 〈g〉 value of non-spherical electron clouds. In this paper, 〈g〉 value is derived by imaginatively dividing the electron cloud into numerous little volume elements and then regrouping them. This paper proves that 〈g〉 = 2/3 when molecules’ spatial orientations distribute randomly. The calculations of the refractive indices of several substances validate this equation. This result will help to promote the application of the calculation method of refractive index.

Experimental Determination of the Permeability in the Lacunar-Canalicular Porosity of Bone

PubMed Central

Gailani, Gaffar; Benalla, Mohammed; Mahamud, Rashal; Cowin, Stephen C.; Cardoso, Luis

2010-01-01

Permeability of the mineralized bone tissue is a critical element in understanding fluid flow occurring in the lacunar-canalicular porosity (PLC) compartment of bone and its role in bone nutrition and mechanotransduction. However, the estimation of bone permeability at the tissue level is affected by the influence of the vascular porosity (PV) in macroscopic samples containing several osteons. In this communication, both analytical and experimental approaches are proposed to estimate the lacunar-canalicular permeability in a single osteon. Data from an experimental stress-relaxation test in a single osteon is used to derive the PLC permeability by curve fitting to theoretical results from a compressible transverse isotropic poroelastic model of a porous annular disk under a ramp loading history (Cowin and Mehrabadi 2007; Gailani and Cowin 2008). The PLC tissue intrinsic permeability in the radial direction of the osteon was found to be dependent on the strain rate used and within the range of O(10−24)−O(10−25). The reported values of PLC permeability are in reasonable agreement with previously reported values derived using FEA and nanoindentation approaches. PMID:19831477

Dependence of the Brillouin gain spectrum on linear strain distribution for optical time-domain reflectometer-type strain sensors

NASA Astrophysics Data System (ADS)

Naruse, Hiroshi; Tateda, Mitsuhiro; Ohno, Hiroshige; Shimada, Akiyoshi

2002-12-01

We theoretically derive the shape of the Brillouin gain spectrum, that is, the Brillouin backscattered-light power spectrum, produced in an optical fiber under conditions of a strain distribution that changes linearly with a constant slope. The modeled measurement system is an optical time-domain reflectometer-type strain sensor system. The linear strain distribution is one of the fundamental distributions and is produced in, for example, a beam to which a concentrated load is applied. By analyzing a function that expresses the shape of the derived Brillouin gain spectrum, we show that the strain calculated from the frequency at which the spectrum has a peak value coincides with that at the center of the effective pulsed light. In addition, the peak value and the full width at half-maximum of the Brillouin gain spectrum are both influenced by the strain difference between the two ends of the effective pulse. We investigate this influence in detail and obtain the relationship between strain difference and strain measurement error.

ENDOR/ESR of Mn atoms and MnH molecules in solid argon

NASA Astrophysics Data System (ADS)

van Zee, R. J.; Garland, D. A.; Weltner, W., Jr.

1986-09-01

Mn atoms and MnH molecules, the latter formed by reaction between metal and hydrogen atoms, were trapped in solid argon and their ESR/ENDOR spectra measured at 4 K. At each pumping magnetic field two ENDOR lines were observed for 55Mn(I=5/2) atoms, corresponding to hyperfine transitions within the MS =±1/2 levels. Values of the hyperfine interaction constant and nuclear moment of 55Mn were derived from the six sets of data. For MnH, three sets of signals were detected: a proton ``matrix ENDOR'' line, transitions in the MS =0,±1 levels involving MI (55Mn)=1/2, 3/2, 5/2 levels, and proton transitions corresponding to νH and νH±aH. Analysis yielded the hyperfine constant aH =6.8(1) MHz and the nuclear quadrupole coupling constant Q'(55Mn)=-11.81(2) MHz. The latter compared favorably with a theoretical value derived earlier by Bagus and Schaefer. A higher term in the spin Hamiltonian appeared to be necessary to fit the proton hyperfine data.

K-shell absorption jump factors and jump ratios in elements between Tm ( Z = 69) and Os ( Z = 76) derived from new mass attenuation coefficient measurements

NASA Astrophysics Data System (ADS)

Kaya, Necati; Tıraşoğlu, Engin; Apaydın, Gökhan; Aylıkcı, Volkan; Cengiz, Erhan

2007-08-01

The K-shell absorption jump factors and jump ratios were derived from new mass attenuation coefficients measured using an energy dispersive X-ray fluorescence (EDXRF) spectrometer for Tm, Yb elements being Tm 2O 3, Yb 2O 3 compounds and pure Lu, Hf, Ta, W, Re and Os. The measurements, in the region 56-77 keV, were done in a transmission geometry utilizing the K α1 , K α2 , K β1 and K β2 X- rays from different secondary source targets (Yb, Ta, Os, W, Re and Ir, etc.) excited by the 123.6 keV γ-photons from an 57Co annular source and detected by an Ultra-LEGe solid state detector with a resolution of 150 eV at 5.9 keV. Experimental results have been compared with theoretically calculated values. The measured values of Tm, Yb, Lu, Hf, Ta, W, Re and Os are reported here for the first time.

Lung nodule malignancy classification using only radiologist-quantified image features as inputs to statistical learning algorithms: probing the Lung Image Database Consortium dataset with two statistical learning methods

PubMed Central

Hancock, Matthew C.; Magnan, Jerry F.

2016-01-01

Abstract. In the assessment of nodules in CT scans of the lungs, a number of image-derived features are diagnostically relevant. Currently, many of these features are defined only qualitatively, so they are difficult to quantify from first principles. Nevertheless, these features (through their qualitative definitions and interpretations thereof) are often quantified via a variety of mathematical methods for the purpose of computer-aided diagnosis (CAD). To determine the potential usefulness of quantified diagnostic image features as inputs to a CAD system, we investigate the predictive capability of statistical learning methods for classifying nodule malignancy. We utilize the Lung Image Database Consortium dataset and only employ the radiologist-assigned diagnostic feature values for the lung nodules therein, as well as our derived estimates of the diameter and volume of the nodules from the radiologists’ annotations. We calculate theoretical upper bounds on the classification accuracy that are achievable by an ideal classifier that only uses the radiologist-assigned feature values, and we obtain an accuracy of 85.74 (±1.14)%, which is, on average, 4.43% below the theoretical maximum of 90.17%. The corresponding area-under-the-curve (AUC) score is 0.932 (±0.012), which increases to 0.949 (±0.007) when diameter and volume features are included and has an accuracy of 88.08 (±1.11)%. Our results are comparable to those in the literature that use algorithmically derived image-based features, which supports our hypothesis that lung nodules can be classified as malignant or benign using only quantified, diagnostic image features, and indicates the competitiveness of this approach. We also analyze how the classification accuracy depends on specific features and feature subsets, and we rank the features according to their predictive power, statistically demonstrating the top four to be spiculation, lobulation, subtlety, and calcification. PMID:27990453

Lung nodule malignancy classification using only radiologist-quantified image features as inputs to statistical learning algorithms: probing the Lung Image Database Consortium dataset with two statistical learning methods.

PubMed

Hancock, Matthew C; Magnan, Jerry F

2016-10-01

In the assessment of nodules in CT scans of the lungs, a number of image-derived features are diagnostically relevant. Currently, many of these features are defined only qualitatively, so they are difficult to quantify from first principles. Nevertheless, these features (through their qualitative definitions and interpretations thereof) are often quantified via a variety of mathematical methods for the purpose of computer-aided diagnosis (CAD). To determine the potential usefulness of quantified diagnostic image features as inputs to a CAD system, we investigate the predictive capability of statistical learning methods for classifying nodule malignancy. We utilize the Lung Image Database Consortium dataset and only employ the radiologist-assigned diagnostic feature values for the lung nodules therein, as well as our derived estimates of the diameter and volume of the nodules from the radiologists' annotations. We calculate theoretical upper bounds on the classification accuracy that are achievable by an ideal classifier that only uses the radiologist-assigned feature values, and we obtain an accuracy of 85.74 [Formula: see text], which is, on average, 4.43% below the theoretical maximum of 90.17%. The corresponding area-under-the-curve (AUC) score is 0.932 ([Formula: see text]), which increases to 0.949 ([Formula: see text]) when diameter and volume features are included and has an accuracy of 88.08 [Formula: see text]. Our results are comparable to those in the literature that use algorithmically derived image-based features, which supports our hypothesis that lung nodules can be classified as malignant or benign using only quantified, diagnostic image features, and indicates the competitiveness of this approach. We also analyze how the classification accuracy depends on specific features and feature subsets, and we rank the features according to their predictive power, statistically demonstrating the top four to be spiculation, lobulation, subtlety, and calcification.

Radiative Susceptibility of Cloudy Atmospheres to Droplet Number Perturbations: 1. Theoretical Analysis and Examples from MODIS

NASA Technical Reports Server (NTRS)

Platnick, Steven; Oreopoulos, Lazaros

2008-01-01

Theoretical and satellite-based assessments of the sensitivity of broadband shortwave radiative fluxes in cloudy atmospheres to small perturbations in the cloud droplet number concentration (N) of liquid water clouds under constant water conditions are performed. Two approaches to study this sensitivity are adopted: absolute increases in N, for which the radiative response is referred to as absolute cloud susceptibility, and relative increases in N or relative cloud susceptibility. Estimating the former is more challenging as it requires an assumed value for either cloud liquid water content or geometrical thickness; both susceptibilities require an assumed relationship between the droplet volume and effective radius. Expanding upon previous susceptibility studies, present radiative calculations include the effect of AN perturbations on droplet asymmetry parameter and single-scattering albedo, in addition to extinction. Absolute cloud susceptibility has a strong nonlinear dependence on the droplet effective radius as expected, while relative cloud susceptibility is primarily dependent on optical thickness. Molecular absorption and reflecting surfaces both reduce the relative contribution of the cloud to the top-of-atmosphere (TOA) flux and therefore also reduce the TOA albedo susceptibility. Transmittance susceptibilities are negative with absolute values similar to albedo susceptibility, while atmospheric absorptance susceptibilities are about an order of magnitude smaller than albedo susceptibilities and can be either positive or negative. Observation-based susceptibility calculations are derived from MODIS pixel-level retrievals of liquid water cloud optical thickness, effective radius, and cloud top temperature; two data granule examples are shown. Susceptibility quantifies the aerosol indirect effect sensitivity in a way that can be easily computed from model fields. As such, susceptibilities derived from MODIS observations provide a higher-order test of model cloud properties used for indirect effect studies. MODIS-derived global distributions of cloud susceptibility and radiative forcing calculations are presented in a companion paper.

Theoretical Design of a Two-Photon Fluorescent Probe for Nitric Oxide with Enhanced Emission Induced by Photoninduced Electron Transfer.

PubMed

Zhang, Yujin; Leng, Jiancai; Hu, Wei

2018-04-25

In the present work, we systematically investigate the sensing abilities of two recently literature-reported two-photon fluorescent NO probes, i.e., the o-phenylenediamine derivative of Nile Red and the p-phenylenediamine derivative of coumarin. The recognition mechanisms of these probes are studied by using the molecular orbital classifying method, which demonstrates the photoinduced electron transfer process. In addition, we have designed two new probes by swapping receptor units present on fluorophores, i.e., the p-phenylenediamine derivative of Nile Red and the o-phenylenediamine derivative of coumarin. However, it illustrates that only the latter has ability to function as off-on typed fluorescent probe for NO. More importantly, calculations on the two-photon absorption properties of the probes demonstrate that both receptor derivatives of coumarin possess larger TPA cross-sections than Nile Red derivatives, which makes a better two photon fluorescent probe. Our theoretical investigations reveal that the underlying mechanism satisfactorily explain the experimental results, providing a theoretical basis on the structure-property relationships which is beneficial to developing new two-photon fluorescent probes for NO.

Ground and excited state dipole moments of some flavones using solvatochromic methods: An experimental and theoretical study

NASA Astrophysics Data System (ADS)

Kumar, Sanjay; Kapoor, Vinita; Bansal, Ritu; Tandon, H. C.

2018-03-01

The absorption and fluorescence characteristics of biologically active flavone derivatives 6-Hydroxy-7,3‧,4‧,5‧-tetramethoxyflavone (6HTMF) and 7-Hydroxy-6,3‧,4‧,5‧-tetramethoxyflavone (7HTMF) are studied at room temperature (298 K) in solvents of different polarities. Excited state dipole moments of these compounds have been determined using the solvatochromic shift method based on the microscopic solvent polarity parameter ETN . Dipole moments in excited state were found to be higher than those in the ground state in both the molecules. A reasonable agreement has been observed between experimental and theoretically calculated dipole moments (using AM1 method). Slightly large value of ground and excited state dipole moments of 7HTMF than 6HTMF are in conformity with predicted electrostatic potential maps. Our results would be helpful in understanding use of these compounds as tunable dye lasers, optical brighteners and biosensors.

Generalized non-Local Resistance Expression and its Application in F/N/F Spintronic Structure with Graphene Channel

NASA Astrophysics Data System (ADS)

Wei, Huazhou; Fu, Shiwei

We report our work on the spin transport properties in the F/N/F(ferromagnets/normal metal/ferromagnets) spintronic structure from a new theoretical perspective. A significant problem in the field is to explain the inferior measured order of magnitude for spin lifetime. Based on the known non-local resistance formula and the mechanism analysis of spin-flipping within the interfaces between F and N, we analytically derive a broadly applicable new non-local resistance expression and a generalized Hanle curve formula. After employing them in the F/N/F structure under different limits, especially in the case of graphene channel, we find that the fitting from experimental data would yield a longer spin lifetime, which approaches its theoretical predicted value in graphene. The authors acknowledge the financial support by China University of Petroleum-Beijing and the Key Laboratory of Optical Detection Technology for Oil and Gas in this institution.

Simultaneous determination of effective carrier lifetime and resistivity of Si wafers using the nonlinear nature of photocarrier radiometric signals

NASA Astrophysics Data System (ADS)

Sun, Qiming; Melnikov, Alexander; Wang, Jing; Mandelis, Andreas

2018-04-01

A rigorous treatment of the nonlinear behavior of photocarrier radiometric (PCR) signals is presented theoretically and experimentally for the quantitative characterization of semiconductor photocarrier recombination and transport properties. A frequency-domain model based on the carrier rate equation and the classical carrier radiative recombination theory was developed. The derived concise expression reveals different functionalities of the PCR amplitude and phase channels: the phase bears direct quantitative correlation with the carrier effective lifetime, while the amplitude versus the estimated photocarrier density dependence can be used to extract the equilibrium majority carrier density and thus, resistivity. An experimental ‘ripple’ optical excitation mode (small modulation depth compared to the dc level) was introduced to bypass the complicated ‘modulated lifetime’ problem so as to simplify theoretical interpretation and guarantee measurement self-consistency and reliability. Two Si wafers with known resistivity values were tested to validate the method.

Entanglement near the optical instability point in damped four wave mixing systems

NASA Astrophysics Data System (ADS)

Chiangga, S.; Temnuch, W.; Frank, T. D.

2018-06-01

Entanglement of electromagnetic field modes of signal and idler photons generated by four-wave mixing (FWM) devices is a quantum phenomenon that has been examined in various experimental and theoretical studies. The focus of this theoretical study is on two aspects of this phenomenon: the emergence of signal and idler photons due to an optical instability and the entanglement of the signal and idler modes above the instability threshold. For simple FWM devices that are subjected to damping it is shown that the signal and idler modes are entangled close to the point of optical instability at which the signal and idler photons emerges. The degree of entanglement as measured by a particular entanglement function proposed earlier in the literature assumes at the point of optical instability a unique value that is independent of the model parameters of the devices. The value is slightly higher than the value reported in a FWM experiment by Boyer et al (2008 Science 321 544). Numerical simulations suggest that the aforementioned entanglement function is U-shaped such that the degree of entanglement at the instability point is the maximal possible one and represents the optimal value. A similar U-shaped pattern was observed in an FWM experiment conducted by Lawrie et al (2016 Appl. Phys. Lett. 108 151107). Our semi-analytical findings are derived within the framework of the positive P representation of quantum optical processes and are compared with the aforementioned experimental observations by Boyer et al and Lawrie et al.

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

Analysis of the vibration regimes of vascular walls

NASA Astrophysics Data System (ADS)

Kudryashov, A. V.; Rozenblyum, L. A.; Khurlapova, T. V.; Yakhno, V. G.

1980-11-01

The theoretical description exposed here can be used for explaining the differences which are sometimes observed between the values of the diastolic pressure derived from direct measurements and those derived from indirect measurements. Nervous and emotional action may alter markedly the mechanical properties of the muscular layer of the wall. In this respect it is important to what side the hysteresis loop in the radiusstress curve will be shifted. If the hysteresis is shifted towards the region of high pressures, then tones will be recorded at higher pi — P l values and, hence, the error in an indirect measurement of the pressure will increase. From this point of view the phenomenon of an "infinite tone" is explained by the dependence of the hysteresis of the radius on the stress on the wall in the pressure range Pdiast

Thermal Equation of State of TiC: A Synchrotron X-ray Diffraction

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

Yu, X.; Lin, Z; Zhang, J

2010-01-01

The pressure-volume-temperature measurements were carried out for titanium carbide (TiC) at pressures and temperatures up to 8.1 GPa and 1273 K using energy-dispersive synchrotron x-ray diffraction. Thermoelastic parameters were derived for TiC based on a modified high-temperature Birch-Murnaghan equation of state and a thermal pressure approach. With the pressure derivative of the bulk modulus, K{prime}{sub 0}, fixed at 4.0, we obtain: the ambient bulk modulus K{sub 0} = 268(6) GPa, which is comparable to previously reported value; temperature derivative of bulk modulus at constant pressure ({partial_derivative}K{sub T}/{partial_derivative}T){sub P} = -0.026(9) GPa K{sup -1}, volumetric thermal expansivity {alpha}{sub T}(K{sup -1}) =more » a+b T with a = 1.62(12) x 10{sup -5} K{sup -1} and b = 1.07(17) x 10{sup -8}K{sup -2}, pressure derivative of thermal expansion ({partial_derivative}{sub {alpha}}/{partial_derivative}{sub P}){sub T} = (-3.62 {+-} 1.14) x 10{sup -7} GPa{sup -1} K{sup -1}, and temperature derivative of bulk modulus at constant volume ({partial_derivative}K{sub T}/{partial_derivative}T){sub V} = -0.015(8) GPa K{sup -1}. These results provide fundamental thermophysical properties for TiC for the first time and are important to theoretical and computational modeling of transition metal carbides.« less

Derivation and experimental verification of clock synchronization theory

NASA Technical Reports Server (NTRS)

Palumbo, Daniel L.

1994-01-01

The objective of this work is to validate mathematically derived clock synchronization theories and their associated algorithms through experiment. Two theories are considered, the Interactive Convergence Clock Synchronization Algorithm and the Mid-Point Algorithm. Special clock circuitry was designed and built so that several operating conditions and failure modes (including malicious failures) could be tested. Both theories are shown to predict conservative upper bounds (i.e., measured values of clock skew were always less than the theory prediction). Insight gained during experimentation led to alternative derivations of the theories. These new theories accurately predict the clock system's behavior. It is found that a 100% penalty is paid to tolerate worst case failures. It is also shown that under optimal conditions (with minimum error and no failures) the clock skew can be as much as 3 clock ticks. Clock skew grows to 6 clock ticks when failures are present. Finally, it is concluded that one cannot rely solely on test procedures or theoretical analysis to predict worst case conditions. conditions.

Empirical mass-loss rates for 25 O and early B stars, derived from Copernicus observations

NASA Technical Reports Server (NTRS)

Gathier, R.; Lamers, H. J. G. L. M.; Snow, T. P.

1981-01-01

Ultraviolet line profiles are fitted with theoretical line profiles in the cases of 25 stars covering a spectral type range from O4 to B1, including all luminosity classes. Ion column densities are compared for the determination of wind ionization, and it is found that the O VI/N V ratio is dependent on the mean density of the wind and not on effective temperature value, while the Si IV/N V ratio is temperature-dependent. The column densities are used to derive a mass-loss rate parameter that is empirically correlated against the mass-loss rate by means of standard stars with well-determined rates from IR or radio data. The empirical mass-loss rates obtained are compared with those derived by others and found to vary by as much as a factor of 10, which is shown to be due to uncertainties or errors in the ionization fractions of models used for wind ionization balance prediction.

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

Precision Half-life Measurement of 25Al

NASA Astrophysics Data System (ADS)

Long, Jacob; Ahn, Tan; Allen, Jacob; Bardayan, Daniel; Becchetti, Fredrich; Blankstein, Drew; Brodeur, Maxime; Burdette, Daniel; Frentz, Bryce; Hall, Matthew; Kelly, James; Kolata, James; O'Malley, Patrick; Schultz, Bradley; Strauss, Sabrina; Valverde, Adrian; TwinSol Collaboration

2017-09-01

In recent years, precision measurements have led to considerable advances in several areas of physics, including fundamental symmetry. Precise determination of ft values for superallowed mixed transitions between mirror nuclides could provide an avenue to test the theoretical corrections used to extract the Vud matrix element from superallowed pure Fermi transitions. Calculation of the ft value requires the half-life, branching ratio, and Q value. 25Al decay is of particular interest as its half-life is derived from a series of conflicting measurements, and the largest uncertainty on the ft value stems from the half-life uncertainty. The life-time was determined by the β counting of implanted 25Al on a Ta foil that was removed from the beam for counting. The 25Al beam was produced by a transfer reaction and separated by the TwinSol facility of the Nuclear Science Laboratory of the University of Notre Dame. The 25Al results will be presented with preliminary results of more recent half-life measurements. The National Science Foundation.

Lifetimes and Oscillator Strengths for Ultraviolet Transitions in P II, Cl II and Cl III

NASA Technical Reports Server (NTRS)

Cheng, S.; Federman, S. R.; Schectman, R. M.; Brown, M.; Irving, R. E.; Fritts, M. C.; Gibson, N. D.

2006-01-01

Oscillator strengths for transitions in P II, Cl II and Cl III are derived from lifetimes and branching factions measured with beam-foil techniques. The focus is on the multiplets with a prominent interstellar line at 1153 A in P II which is seen in spectra of hot stars, and the lines at 1071 A in Cl II and 1011 A in Cl III whose lines are seen in spectra of diffuse interstellar clouds and the Io torus acquired with the Far Ultraviolet Spectroscopic Explorer. These data represent the first complete set of experimental f-values for the lines in the multiplets. Our results for P II (lambda)1153 agree well with Curtis semi-empirical predictions, as well as the large scale computations by Hibbert and by Tayal. The data for Cl II (lambda)1071 also agree very well with the most recent theoretical effort and with Morton s newest recommendations. For Cl III, however, our f-values are significantly larger than those given by Morton; instead, they are more consistent with recent large-scale theoretical calculations. Extensive tests provide confirmation that LS coupling rules apply to the transitions for the multiplets in Cl II and Cl III.

Far-from-equilibrium bidirectional transport system with constrained entrances competing for pool of limited resources

NASA Astrophysics Data System (ADS)

Verma, Atul Kumar; Sharma, Natasha; Gupta, Arvind Kumar

2018-02-01

Motivated by the wide occurrence of limited resources in many real-life systems, we investigate two-lane totally asymmetric simple exclusion process with constrained entrances under finite supply of particles. We analyze the system within the framework of mean-field theory and examine various complex phenomena, including phase separation, phase transition, and symmetry breaking. Based on the theoretical analysis, we analytically derive the phase boundaries for various symmetric as well as asymmetric phases. It has been observed that the symmetry-breaking phenomenon initiates even for very small number of particles in the system. The phases with broken symmetry originates as shock-low density phase under limited resources, which is in contrast to the scenario with infinite number of particles. As expected, the symmetry breaking continues to persist even for higher values of system particles. Seven stationary phases are observed, with three of them exhibiting symmetry-breaking phenomena. The critical values of a total number of system particles, beyond which various symmetrical and asymmetrical phases appear and disappear are identified. Theoretical outcomes are supported by extensive Monte Carlo simulations. Finally, the size-scaling effect and symmetry-breaking phenomenon on the simulation results have also been examined based on particle density histograms.

A theoretical introduction to "combinatory SYBRGreen qPCR screening", a matrix-based approach for the detection of materials derived from genetically modified plants.

PubMed

Van den Bulcke, Marc; Lievens, Antoon; Barbau-Piednoir, Elodie; MbongoloMbella, Guillaume; Roosens, Nancy; Sneyers, Myriam; Casi, Amaya Leunda

2010-03-01

The detection of genetically modified (GM) materials in food and feed products is a complex multi-step analytical process invoking screening, identification, and often quantification of the genetically modified organisms (GMO) present in a sample. "Combinatory qPCR SYBRGreen screening" (CoSYPS) is a matrix-based approach for determining the presence of GM plant materials in products. The CoSYPS decision-support system (DSS) interprets the analytical results of SYBRGREEN qPCR analysis based on four values: the C(t)- and T(m) values and the LOD and LOQ for each method. A theoretical explanation of the different concepts applied in CoSYPS analysis is given (GMO Universe, "Prime number tracing", matrix/combinatory approach) and documented using the RoundUp Ready soy GTS40-3-2 as an example. By applying a limited set of SYBRGREEN qPCR methods and through application of a newly developed "prime number"-based algorithm, the nature of subsets of corresponding GMO in a sample can be determined. Together, these analyses provide guidance for semi-quantitative estimation of GMO presence in a food and feed product.

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.

Resistance formulas in hydraulics-based models for routing debris flows

USGS Publications Warehouse

Chen, Cheng-lung; Ling, Chi-Hai

1997-01-01

The one-dimensional, cross-section-averaged flow equations formulated for routing debris flows down a narrow valley are identical to those for clear-water flow, except for the differences in the values of the flow parameters, such as the momentum (or energy) correction factor, resistance coefficient, and friction slope. Though these flow parameters for debris flow in channels with cross-sections of arbitrary geometric shape can only be determined empirically, the theoretical values of such parameters for debris flow in wide channels exist. This paper aims to derive the theoretical resistance coefficient and friction slope for debris flow in wide channels using a rheological model for highly-concentrated, rapidly-sheared granular flows, such as the generalized viscoplastic fluid (GVF) model. Formulating such resistance coefficient or friction slope is equivalent to developing a generally applicable resistance formula for routing debris flows. Inclusion of a nonuniform term in the expression of the resistance formula proves useful in removing the customary assumption that the spatially varied resistance at any section is equal to what would take place with the same rate of flow passing the same section under conditions of uniformity. This in effect implies an improvement in the accuracy of unsteady debris-flow computation.

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.

Calculated Low-Speed Steady and Time-Dependent Aerodynamic Derivatives for Some Airfoils Using a Discrete Vortex Method

NASA Technical Reports Server (NTRS)

Riley, Donald R.

2015-01-01

This paper contains a collection of some results of four individual studies presenting calculated numerical values for airfoil aerodynamic stability derivatives in unseparated inviscid incompressible flow due separately to angle-of-attack, pitch rate, flap deflection, and airfoil camber using a discrete vortex method. Both steady conditions and oscillatory motion were considered. Variables include the number of vortices representing the airfoil, the pitch axis / moment center chordwise location, flap chord to airfoil chord ratio, and circular or parabolic arc camber. Comparisons with some experimental and other theoretical information are included. The calculated aerodynamic numerical results obtained using a limited number of vortices provided in each study compared favorably with thin airfoil theory predictions. Of particular interest are those aerodynamic results calculated herein (such as induced drag) that are not readily available elsewhere.

Second-harmonic generation and theoretical studies of protonation at the water/α-TiO 2 (1 1 0) interface

NASA Astrophysics Data System (ADS)

Fitts, Jeffrey P.; Machesky, Michael L.; Wesolowski, David J.; Shang, Xiaoming; Kubicki, James D.; Flynn, George W.; Heinz, Tony F.; Eisenthal, Kenneth B.

2005-08-01

The pH of zero net surface charge (pH pzc) of the α-TiO 2 (1 1 0) surface was characterized using second-harmonic generation (SHG) spectroscopy. The SHG response was monitored during a series of pH titrations conducted at three NaNO 3 concentrations. The measured pH pzc is compared with a pH pzc value calculated using the revised MUltiSIte Complexation (MUSIC) model of surface oxygen protonation. MUSIC model input parameters were independently derived from ab initio calculations of relaxed surface bond lengths for a hydrated surface. Model (pH pzc 4.76) and experiment (pH pzc 4.8 ± 0.3) agreement establishes the incorporation of independently derived structural parameters into predictive models of oxide surface reactivity.

Calculation and measurement of a neutral air flow velocity impacting a high voltage capacitor with asymmetrical electrodes

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

Malík, M., E-mail: michal.malik@tul.cz; Primas, J.; Kopecký, V.

2014-01-15

This paper deals with the effects surrounding phenomenon of a mechanical force generated on a high voltage asymmetrical capacitor (the so called Biefeld-Brown effect). A method to measure this force is described and a formula to calculate its value is also given. Based on this the authors derive a formula characterising the neutral air flow velocity impacting an asymmetrical capacitor connected to high voltage. This air flow under normal circumstances lessens the generated force. In the following part this velocity is measured using Particle Image Velocimetry measuring technique and the results of the theoretically calculated velocity and the experimentally measuredmore » value are compared. The authors found a good agreement between the results of both approaches.« less

High precision measurements of 26Naβ- decay

NASA Astrophysics Data System (ADS)

Grinyer, G. F.; Svensson, C. E.; Andreoiu, C.; Andreyev, A. N.; Austin, R. A.; Ball, G. C.; Chakrawarthy, R. S.; Finlay, P.; Garrett, P. E.; Hackman, G.; Hardy, J. C.; Hyland, B.; Iacob, V. E.; Koopmans, K. A.; Kulp, W. D.; Leslie, J. R.; MacDonald, J. A.; Morton, A. C.; Ormand, W. E.; Osborne, C. J.; Pearson, C. J.; Phillips, A. A.; Sarazin, F.; Schumaker, M. A.; Scraggs, H. C.; Schwarzenberg, J.; Smith, M. B.; Valiente-Dobón, J. J.; Waddington, J. C.; Wood, J. L.; Zganjar, E. F.

2005-04-01

High-precision measurements of the half-life and β-branching ratios for the β- decay of 26Na to 26Mg have been measured in β-counting and γ-decay experiments, respectively. A 4π proportional counter and fast tape transport system were employed for the half-life measurement, whereas the γ rays emitted by the daughter nucleus 26Mg were detected with the 8π γ-ray spectrometer, both located at TRIUMF's isotope separator and accelerator radioactive beam facility. The half-life of 26Na was determined to be T1/2=1.07128±0.00013±0.00021s, where the first error is statistical and the second systematic. The logft values derived from these experiments are compared with theoretical values from a full sd-shell model calculation.

Internal friction Q factor measurements in lunar rocks

NASA Technical Reports Server (NTRS)

Tittmann, B. R.

1978-01-01

In order to better interpret recently reported values for the variation of seismic Q as a function of depth below the lunar surface, we have developed apparatus and made laboratory measurements of Q as a function of hydrostatic pressure, temperature and frequency. Our measurements of the Q associated with shear deformations have demonstrated that the large difference in Q between well outgassed and volatile rich rocks persists to pressures corresponding to a depth of at least 50 km. Here we report new measurements of Q as a function of temperature, on the development of techniques to measure the Q associated with extensional deformations under hydrostatic pressure, on the derivation of theoretical relations between our laboratory Q values and the attenuation coefficient of seismic waves, and on the development of a model for mechanism of adsorption.

Theoretical and Statistical Derivation of a Screener for the Behavioral Assessment of Executive Functions in Children

ERIC Educational Resources Information Center

Garcia-Barrera, Mauricio A.; Kamphaus, Randy W.; Bandalos, Deborah

2011-01-01

The problem of valid measurement of psychological constructs remains an impediment to scientific progress, and the measurement of executive functions is not an exception. This study examined the statistical and theoretical derivation of a behavioral screener for the estimation of executive functions in children from the well-established Behavior…

A unifying theoretical and algorithmic framework for least squares methods of estimation in diffusion tensor imaging.

PubMed

Koay, Cheng Guan; Chang, Lin-Ching; Carew, John D; Pierpaoli, Carlo; Basser, Peter J

2006-09-01

A unifying theoretical and algorithmic framework for diffusion tensor estimation is presented. Theoretical connections among the least squares (LS) methods, (linear least squares (LLS), weighted linear least squares (WLLS), nonlinear least squares (NLS) and their constrained counterparts), are established through their respective objective functions, and higher order derivatives of these objective functions, i.e., Hessian matrices. These theoretical connections provide new insights in designing efficient algorithms for NLS and constrained NLS (CNLS) estimation. Here, we propose novel algorithms of full Newton-type for the NLS and CNLS estimations, which are evaluated with Monte Carlo simulations and compared with the commonly used Levenberg-Marquardt method. The proposed methods have a lower percent of relative error in estimating the trace and lower reduced chi2 value than those of the Levenberg-Marquardt method. These results also demonstrate that the accuracy of an estimate, particularly in a nonlinear estimation problem, is greatly affected by the Hessian matrix. In other words, the accuracy of a nonlinear estimation is algorithm-dependent. Further, this study shows that the noise variance in diffusion weighted signals is orientation dependent when signal-to-noise ratio (SNR) is low (

Theoretical determination of the hadronic g - 2 of the muon

NASA Astrophysics Data System (ADS)

Dominguez, C. A.; Schilcher, K.; Spiesberger, H.

2016-09-01

An approach is discussed on the determination of the leading order hadronic contribution to the muon anomaly, aμHAD, based entirely on theory. This method makes no use of e+e- annihilation data, a likely source of the current discrepancy between theory and experiment beyond the 3σ level. What this method requires is essentially knowledge of the first derivative of the vector current correlator at zero-momentum. In the heavy-quark sector, this is obtained from the well-known heavy-quark expansion in perturbative quantum chromodynamics (QCD), leading to values of aμHAD in the charm- and bottom-quark region which were fully confirmed by later lattice QCD (LQCD) results. In the light-quark sector, using recent preliminary LQCD results for the first derivative of the vector current correlator at zero-momentum leads to the value aμHAD = (729-871) × 10-10, which is significantly larger than values obtained from using e+e- data. A separate approach based on the operator product expansion (OPE), and designed to quench the contribution of these data, reduces the discrepancy by at least 40%. In addition, it exposes a tension between the OPE and e+e- data, thus suggesting the blame for the discrepancy on the latter.

[Application of general retention time formula for gradient liquid chromatography in the studies of ladder-like gradient elution].

PubMed

Sun, Xiaoli; Hao, Weiqiang; Wang, Junde; Di, Bin; Chen, Qiang; Zhuang, Wei; Yu, Qiang; Zhang, Peipei

2013-08-01

By not explicitly specifying the type of solvent strength model, the features of ladder-like gradient elution were studied based on the general retention time formula that was derived in our previous work. For the case where the solute is eluted at like gradient, we derived the expression that connects the mobile phase composition (phiR), at which the solute is eluted from the column, with the gradient slope (B). It was shown that phiR will increase with the increase of B in this case. For the case where the solute is eluted at the last isocratic segment of the ladder-like gradient, it was proven that the retention time (tR) will correlate linearly with the reciprocal of the gradient slope (1/B) when the initial and final mobile phase compositions are set to be constant. In experiments, by taking biphenyl as the sample, the values of retention time in isocratic and gradient elution were measured on a C18 column by using a mixture of methanol and water as the mobile phase. The experimental values were found to be well consistent with the theoretical values that were calculated from the expressions. These expressions will be helpful to understand the features of the ladder-like gradient in practice.

Synthesis of Some Novel Thiadiazole Derivative Compounds and Screening Their Antidepressant-Like Activities.

PubMed

Can, Nafiz Öncü; Can, Özgür Devrim; Osmaniye, Derya; Demir Özkay, Ümide

2018-03-21

Novel thiadiazole derivatives were synthesized through the reaction of acetylated 2-aminothiadiazole and piperazine derivatives. The chemical structures of the compounds were clarified by Infrared Spectroscopy (IR), ¹H Nuclear Magnetic Resonance Spectroscopy (¹H-NMR), 13 C Nuclear Magnetic Resonance Spectroscopy ( 13 C-NMR) and Electronspray Ionisation Mass Spectroscopy (ESI-MS) spectroscopic methods. Antidepressant-like activities were evaluated by the tail-suspension (TST) and modified forced swimming (MFST) methods. Besides, possible influence of the test compounds on motor activities of the animals were examined by activity cage tests. In the TST, administration of the compounds 2c , 2d , 2e , 2f , 2g and 2h significantly decreased the immobility time of mice regarding the control values. Further, in the MFST, the same compounds reduced the total number of immobility behaviors while increasing swimming performance. However, no change was observed in the total number of climbing behaviors. These data suggested that compounds 2c , 2d , 2e , 2f , 2g and 2h possess notable antidepressant-like activities. Reference drug fluoxetine (10 mg/kg) was also exhibited its antidepressant activity, as expected. No significant difference was seen between the locomotor activity values of the test groups signifying that observed antidepressant-like activities are specific. Theoretical calculation of absorption, distribution, metabolism, excretion (ADME) properties for the obtained compounds were performed and obtained data supported the antidepressant-like potential of these novel thiadiazole derivatives.

Slip Boundary Conditions for the Compressible Navier-Stokes Equations

NASA Astrophysics Data System (ADS)

Aoki, Kazuo; Baranger, Céline; Hattori, Masanari; Kosuge, Shingo; Martalò, Giorgio; Mathiaud, Julien; Mieussens, Luc

2017-11-01

The slip boundary conditions for the compressible Navier-Stokes equations are derived systematically from the Boltzmann equation on the basis of the Chapman-Enskog solution of the Boltzmann equation and the analysis of the Knudsen layer adjacent to the boundary. The resulting formulas of the slip boundary conditions are summarized with explicit values of the slip coefficients for hard-sphere molecules as well as the Bhatnagar-Gross-Krook model. These formulas, which can be applied to specific problems immediately, help to prevent the use of often used slip boundary conditions that are either incorrect or without theoretical basis.

Geometry of an outcrop-scale duplex in Devonian flysch, Maine

USGS Publications Warehouse

Bradley, D.C.; Bradley, L.M.

1994-01-01

We describe an outcrop-scale duplex consisting of 211 exposed repetitions of a single bed. The duplex marks an early Acadian (Middle Devonian) oblique thrust zone in the Lower Devonian flysch of northern Maine. Detailed mapping at a scale of 1:8 has enabled us to measure accurately parameters such as horse length and thickness, ramp angles and displacements; we compare these and derivative values with those of published descriptions of duplexes, and with theoretical models. Shortening estimates based on line balancing are consistently smaller than two methods of area balancing, suggesting that layer-parallel shortening preceded thrusting. ?? 1994.

Structural and electronic properties of GaAs and GaP semiconductors

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

Rani, Anita; Kumar, Ranjan

2015-05-15

The Structural and Electronic properties of Zinc Blende phase of GaAs and GaP compounds are studied using self consistent SIESTA-code, pseudopotentials and Density Functional Theory (DFT) in Local Density Approximation (LDA). The Lattice Constant, Equillibrium Volume, Cohesive Energy per pair, Compressibility and Band Gap are calculated. The band gaps calcultated with DFT using LDA is smaller than the experimental values. The P-V data fitted to third order Birch Murnaghan equation of state provide the Bulk Modulus and its pressure derivatives. Our Structural and Electronic properties estimations are in agreement with available experimental and theoretical data.

Mean intensity of the vortex Bessel-Gaussian beam in turbulent atmosphere

NASA Astrophysics Data System (ADS)

Lukin, Igor P.

2017-11-01

In this work the question of stability of the vortex Bessel-Gaussian optical beams formed in turbulent atmosphere is theoretically considered. The detailed analysis of features of spatial structure of distribution of mean intensity of vortex Bessel-Gaussian optical beams in turbulent atmosphere are analyzed. The quantitative criterion of possibility of formation of vortex Bessel-Gaussian optical beams in turbulent atmosphere is derived. It is shown that stability of the form of a vortex Bessel-Gaussian optical beam during propagation in turbulent atmosphere increases with increase of value of a topological charge of this optical beam.

Field assessment of noncontact stream gauging using portable surface velocity radars (SVR)

NASA Astrophysics Data System (ADS)

Welber, Matilde; Le Coz, Jérôme; Laronne, Jonathan B.; Zolezzi, Guido; Zamler, Daniel; Dramais, Guillaume; Hauet, Alexandre; Salvaro, Martino

2016-02-01

The applicability of a portable, commercially available surface velocity radar (SVR) for noncontact stream gauging was evaluated through a series of field-scale experiments carried out in a variety of sites and deployment conditions. Comparisons with various concurrent techniques showed acceptable agreement with velocity profiles, with larger uncertainties close to the banks. In addition to discharge error sources shared with intrusive velocity-area techniques, SVR discharge estimates are affected by flood-induced changes in the bed profile and by the selection of a depth-averaged to surface velocity ratio, or velocity coefficient (α). Cross-sectional averaged velocity coefficients showed smaller fluctuations and closer agreement with theoretical values than those computed on individual verticals, especially in channels with high relative roughness. Our findings confirm that α = 0.85 is a valid default value, with a preferred site-specific calibration to avoid underestimation of discharge in very smooth channels (relative roughness ˜ 0.001) and overestimation in very rough channels (relative roughness > 0.05). Theoretically derived and site-calibrated values of α also give accurate SVR-based discharge estimates (within 10%) for low and intermediate roughness flows (relative roughness 0.001 to 0.05). Moreover, discharge uncertainty does not exceed 10% even for a limited number of SVR positions along the cross section (particularly advantageous to gauge unsteady flood flows and very large floods), thereby extending the range of validity of rating curves.

Novel models on fluid's variable thermo-physical properties for extensive study on convection heat and mass transfer

NASA Astrophysics Data System (ADS)

Shang, De-Yi; Zhong, Liang-Cai

2017-01-01

Our novel models for fluid's variable physical properties are improved and reported systematically in this work for enhancement of theoretical and practical value on study of convection heat and mass transfer. It consists of three models, namely (1) temperature parameter model, (2) polynomial model, and (3) weighted-sum model, respectively for treatment of temperature-dependent physical properties of gases, temperature-dependent physical properties of liquids, and concentration- and temperature-dependent physical properties of vapour-gas mixture. Two related components are proposed, and involved in each model for fluid's variable physical properties. They are basic physic property equations and theoretical similarity equations on physical property factors. The former, as the foundation of the latter, is based on the typical experimental data and physical analysis. The latter is built up by similarity analysis and mathematical derivation based on the former basic physical properties equations. These models are available for smooth simulation and treatment of fluid's variable physical properties for assurance of theoretical and practical value of study on convection of heat and mass transfer. Especially, so far, there has been lack of available study on heat and mass transfer of film condensation convection of vapour-gas mixture, and the wrong heat transfer results existed in widespread studies on the related research topics, due to ignorance of proper consideration of the concentration- and temperature-dependent physical properties of vapour-gas mixture. For resolving such difficult issues, the present novel physical property models have their special advantages.

Calculation of the Intensity of Physical Time Fluctuations Using the Standard Solar Model and its Comparison with the Results of Experimental Measurements

NASA Astrophysics Data System (ADS)

Morozov, A. N.

2017-11-01

The article reviews the possibility of describing physical time as a random Poisson process. An equation allowing the intensity of physical time fluctuations to be calculated depending on the entropy production density within irreversible natural processes has been proposed. Based on the standard solar model the work calculates the entropy production density inside the Sun and the dependence of the intensity of physical time fluctuations on the distance to the centre of the Sun. A free model parameter has been established, and the method of its evaluation has been suggested. The calculations of the entropy production density inside the Sun showed that it differs by 2-3 orders of magnitude in different parts of the Sun. The intensity of physical time fluctuations on the Earth's surface depending on the entropy production density during the sunlight-to-Earth's thermal radiation conversion has been theoretically predicted. A method of evaluation of the Kullback's measure of voltage fluctuations in small amounts of electrolyte has been proposed. Using a simple model of the Earth's surface heat transfer to the upper atmosphere, the effective Earth's thermal radiation temperature has been determined. A comparison between the theoretical values of the Kullback's measure derived from the fluctuating physical time model and the experimentally measured values of this measure for two independent electrolytic cells showed a good qualitative and quantitative concurrence of predictions of both theoretical model and experimental data.

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.

Combinatorial compatibility as habit-controlling factor in lysozyme crystallization I. Monomeric and tetrameric F faces derived graph-theoretically

NASA Astrophysics Data System (ADS)

Strom, C. S.; Bennema, P.

1997-03-01

A series of two articles discusses possible morphological evidence for oligomerization of growth units in the crystallization of tetragonal lysozyme, based on a rigorous graph-theoretic derivation of the F faces. In the first study (Part I), the growth layers are derived as valid networks satisfying the conditions of F slices in the context of the PBC theory using the graph-theoretic method implemented in program FFACE [C.S. Strom, Z. Krist. 172 (1985) 11]. The analysis is performed in monomeric and alternative tetrameric and octameric formulations of the unit cell, assuming tetramer formation according to the strongest bonds. F (flat) slices with thickness Rdhkl ( {1}/{2} < R ≤ 1 ) are predicted theoretically in the forms 1 1 0, 0 1 1, 1 1 1. The relevant energies are established in the broken bond model. The relation between possible oligomeric specifications of the unit cell and combinatorially feasible F slice compositions in these orientations is explored.

Theoretical Bound of CRLB for Energy Efficient Technique of RSS-Based Factor Graph Geolocation

NASA Astrophysics Data System (ADS)

Kahar Aziz, Muhammad Reza; Heriansyah; Saputra, EfaMaydhona; Musa, Ardiansyah

2018-03-01

To support the increase of wireless geolocation development as the key of the technology in the future, this paper proposes theoretical bound derivation, i.e., Cramer Rao lower bound (CRLB) for energy efficient of received signal strength (RSS)-based factor graph wireless geolocation technique. The theoretical bound derivation is crucially important to evaluate whether the energy efficient technique of RSS-based factor graph wireless geolocation is effective as well as to open the opportunity to further innovation of the technique. The CRLB is derived in this paper by using the Fisher information matrix (FIM) of the main formula of the RSS-based factor graph geolocation technique, which is lied on the Jacobian matrix. The simulation result shows that the derived CRLB has the highest accuracy as a bound shown by its lowest root mean squared error (RMSE) curve compared to the RMSE curve of the RSS-based factor graph geolocation technique. Hence, the derived CRLB becomes the lower bound for the efficient technique of RSS-based factor graph wireless geolocation.

Observational Constraints on Submillimeter Dust Opacity

NASA Astrophysics Data System (ADS)

Shirley, Yancy L.; Huard, Tracy L.; Pontoppidan, Klaus M.; Wilner, David J.; Stutz, Amelia M.; Bieging, John H.; Evans, Neal J., II

2011-02-01

Infrared extinction maps and submillimeter dust continuum maps are powerful probes of the density structure in the envelope of star-forming cores. We make a direct comparison between infrared and submillimeter dust continuum observations of the low-mass Class 0 core, B335, to constrain the ratio of submillimeter to infrared opacity (κsmm/κir) and the submillimeter opacity power-law index (κ vprop λ-β). Using the average value of theoretical dust opacity models at 2.2 μm, we constrain the dust opacity at 850 and 450 μm. Using new dust continuum models based upon the broken power-law density structure derived from interferometric observations of B335 and the infall model derived from molecular line observations of B335, we find that the opacity ratios are \\frac{\\kappa _{850}}{\\kappa _{2.2}} = (3.21{--}4.80)^{+0.44}_{-0.30} \\times 10^{-4} and \\frac{\\kappa _{450}}{\\kappa _{2.2}} = (12.8{--}24.8)^{+2.4}_{-1.3} \\times 10^{-4}with a submillimeter opacity power-law index of βsmm = (2.18-2.58)+0.30 -0.30. The range of quoted values is determined from the uncertainty in the physical model for B335. For an average 2.2 μm opacity of 3800 ± 700 cm2 g-1, we find a dust opacity at 850 and 450 μm of κ850 = (1.18-1.77)+0.36 -0.24 and κ450 = (4.72-9.13)+1.9 -0.98 cm2 g-1 of dust. These opacities are from (0.65-0.97)κOH5 850 of the widely used theoretical opacities of Ossenkopf and Henning for coagulated ice grains with thin mantles at 850 μm.

The dependence of permeability on effective stress from flow tests at hot dry rock reservoirs at Rosemanowes (Cornwall) and Fenton Hill (New Mexico)

USGS Publications Warehouse

Nathenson, M.

1999-01-01

Effective stress is the primary control on permeability and thus on flow and water loss for two-well hot dry rock systems involving injection and production that have been tested to date. Theoretical relations are derived for the flow between an injector and producer, including the dependence of permeability on effective stress. Four relations for permeability as a function of effective stress are used to match field data for the hot dry rock systems at Rosemanowes, Cornwall, and Fenton Hill, New Mexico. The flow and water loss behavior of these systems are well explained by the influence of effective stress on permeability. All four relations for permeability as a function of effective stress are successful in matching the field data, but some have difficulty in determining unique values for elastic and hydrologic parameters.Effective stress is the primary control on permeability and thus on flow and water loss for two-well hot dry rock systems involving injection and production that have been tested to date. Theoretical relations are derived for the flow between an injector and producer, including the dependence of permeability on effective stress. Four relations for permeability as a function of effective stress are used to match field data for the hot dry rock systems at Rosemanowes, Cornwall, and Fenton Hill, New Mexico. The flow and water loss behavior of these systems are well explained by the influence of effective stress on permeability. All four relations for permeability as a function of effective stress are successful in matching the field data, but some have difficulty in determining unique values for elastic and hydrologic parameters.

Theoretical Basis for the Surface Spectral Reflectance Relationships Used in the MODIS Aerosol Algorithm

NASA Technical Reports Server (NTRS)

Kaufman, Yoram J.; Gobron, Nadine; Pinty, Bernard; Widlowski, Jean-Luc; Verstraete, Michel M.; Lau, William K. M. (Technical Monitor)

2001-01-01

The analysis of data from the MODIS instrument on the Terra platform to derive global distribution of aerosols assumes a set of relationships between the blue, rho (sub blue), the red, rho (sub red), and 2.1 micrometers, rho (sub 2.1), spectral channels. These relations have been established from a series of measurements indicating that rho (sub blue) approximately 0.5 rho (sub red) approximately 0.25 rho (sub 2.1). Here we use a model to describe the transfer of radiation through a vegetation canopy composed of randomly oriented leaves to assess the theoretical foundations for these relationships. The influence of varying fractional vegetation coverage is simulated simply as a linear combination of pure soil and pure vegetation conditions, also known as Independent Pixel Approximation (IPA). Calculations for a wide range of leaf area indices and vegetation fractions show that rho (sub blue) is consistently about 1/4 of rho (sub 2.1) as used by MODIS for the whole range of analyzed cases, except for very dark soils, such as those found in burn scars. For its part, the ratio rho (sub red)/rho (sub 2.1) varies from less than the empirically derived value of 1/2 for dense and dark vegetation (rho (sub 2.1) less than 0.1), to more than 1/2 for bright mixture of soil and vegetation. This is in agreement with measurements over uniform dense vegetation, but not with measurements over mixed dark scenes. In the later case, the discrepancy is probably mitigated by shadows due to uneven canopy and terrain on a large scale. It is concluded that the value of this ratio should ideally be made dependent on the land cover type in the operational processing of MODIS data, especially over dense forests.

Structure coefficients for different initial metallicities for use in stellar analysis

NASA Astrophysics Data System (ADS)

Inlek, Gulay; Budding, Edwin; Demircan, Osman

2017-09-01

Internal structure coefficients for zero age Main Sequence (ZAMS) model stars with different initial metallicities are presented. A series of (Eggleton) stellar models with masses between 1-40 M_{⊙} and metallicities Z=0.0001, Z=0.001, Z=0.004, Z=0.01, Z=0.02, and Z=0.03 were used. We have also calculated the same coefficients for a recommended solar metallicity value Z=0.0134 (Asplund et al. in Annu. Rev. Astron. Astrophys. 47:481, 2009). For each model, values of the internal structure constants k2, k3, k4 and related coefficients have been derived by numerically integrating Radau's equation with the (FORTRAN) program RADAU. The (Eggleton) stellar models used come from the ` EZ-Web' compilation of the Dept. of Astronomy, University of Wisconsin, Madison. The calculations follow the procedure given by Inlek and Budding (Astrophys. Space Sci. 342:365, 2012). These new results were compared with others in the literature. We deduce that the current state of theoretical evaluation of structure coefficients is generally in sufficient agreement with data obtained from apsidal advance rates of selected well-observed eccentric eclipsing binary stars at the present time, given the probable errors of the latter. However, new results coming from more precise and extensive data sets in the wake of the Kepler Mission, or similar future surveys, may call for further theoretical specification or refinement. The derivation of structure coefficients from observations of apsidal motion in close eccentric binary systems requires specification of relevant parameters from light curve analysis. A self-consistent treatment then implies inclusion of the structure coefficients within the fitting function of such analysis.

Relativity Parameters Determined from Lunar Laser Ranging

NASA Technical Reports Server (NTRS)

Williams, J. G.; Newhall, X. X.; Dickey, J. O.

1996-01-01

Analysis of 24 years of lunar laser ranging data is used to test the principle of equivalence, geodetic precession, the PPN parameters beta and gamma, and G/G. Recent data can be fitted with a rms scatter of 3 cm. (a) Using the Nordtvedt effect to test the principle of equivalence, it is found that the Moon and Earth accelerate alike in the Sun's field. The relative accelerations match to within 5 x 10(exp -13) . This limit, combined with an independent determination of y from planetary time delay, gives beta. Including the uncertainty due to compositional differences, the parameter beta differs from unity by no more than 0.0014; and, if the weak equivalence principle is satisfied, the difference is no more than 0.0006. (b) Geodetic precession matches its expected 19.2 marc sec/yr rate within 0.7%. This corresponds to a 1% test of gamma. (c) Apart from the Nordtvedt effect, beta and gamma can be tested from their influence on the lunar orbit. It is argued theoretically that the linear combination 0.8(beta) + 1.4(gamma) can be tested at the 1% level of accuracy. For solutions using numerically derived partial derivatives, higher sensitivity is found. Both 6 and y match the values of general relativity to within 0.005, and the linear combination beta+ gamma matches to within 0,003, but caution is advised due to the lack of theoretical understanding of these sensitivities. (d) No evidence for a changing gravitational constant is found, with absolute value of G/G less than or equal to 8 x lO(exp -12)/yr. There is significant sensitivity to G/G through solar perturbations on the lunar orbit.

Initial Design and Experimental Evaluation of a Pneumatic Interference Actuator.

PubMed

Nesler, Christopher R; Swift, Tim A; Rouse, Elliott J

2018-04-01

Substantial device mass and control complexity can hinder the impact of wearable robotic technologies, such as exoskeletons. Thus, despite promising previous research, the development of a simple, lightweight actuator for these systems has not yet been fully realized. The purpose of this study was to derive and demonstrate a proof-of-concept for a pneumatic interference actuator (PIA)-a lightweight, soft actuator able to produce torque by the self-intersection of a fabric balloon that arises from changes in physical geometry. General closed-form equations are derived to express the expected actuator torque and mechanical work as functions of the balloon geometry, pressure, and deflection angle. Hard and soft cylindrical physical prototypes were constructed to assess the accuracy of the mathematical models. The proposed mathematical model was found to agree with the pressure-volume relationship and successfully predict the maximum torque as a function of geometry, pressure, and deflection at nonzero deflection angles. Peak powers up to 122.1 ± 10.0 W (mean ± standard deviation), with a resting internal pressure of 158.0 ± 0.2 kPa, were observed from the hard actuator prototype. For the soft actuator prototype, peak powers of 97.9 ± 21.1 W were observed at a resting pressure of 166.8 kPa. The work performed was within 3.2% ± 3.4% and 14.4% ± 8.2% of theoretical values across all trials, and within 19.1% ± 4.4% of theoretical values when compared to the torque-angle relationship. This study highlights the promise of utilizing the self-intersection of a PIA to perform human-scale mechanical work, and future research will focus on implementations for wearable robotic systems.

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

NASA Astrophysics Data System (ADS)

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

2012-10-01

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

Air-Parcel Residence Times Within Forest Canopies

NASA Astrophysics Data System (ADS)

Gerken, Tobias; Chamecki, Marcelo; Fuentes, Jose D.

2017-10-01

We present a theoretical model, based on a simple model of turbulent diffusion and first-order chemical kinetics, to determine air-parcel residence times and the out-of-canopy export of reactive gases emitted within forest canopies under neutral conditions. Theoretical predictions of the air-parcel residence time are compared to values derived from large-eddy simulation for a range of canopy architectures and turbulence levels under neutral stratification. Median air-parcel residence times range from a few sec in the upper canopy to approximately 30 min near the ground and the distribution of residence times is skewed towards longer times in the lower canopy. While the predicted probability density functions from the theoretical model and large-eddy simulation are in good agreement with each other, the theoretical model requires only information on canopy height and eddy diffusivities inside the canopy. The eddy-diffusivity model developed additionally requires the friction velocity at canopy top and a parametrized profile of the standard deviation of vertical velocity. The theoretical model of air-parcel residence times is extended to include first-order chemical reactions over a range of of Damköhler numbers ( Da) characteristic of plant-emitted hydrocarbons. The resulting out-of-canopy export fractions range from near 1 for Da =10^{-3} to less than 0.3 at Da = 10. These results highlight the necessity for dense and tall forests to include the impacts of air-parcel residence times when calculating the out-of-canopy export fraction for reactive trace gases.

Site-Specific Description of the Enhanced Recognition Between Electrogenerated Nitrobenzene Anions and Dihomooxacalix[4]arene Bidentate Ureas.

PubMed

Martínez-González, Eduardo; Armendáriz-Vidales, Georgina; Ascenso, José R; Marcos, Paula M; Frontana, Carlos

2015-05-01

Electron transfer controlled hydrogen bonding was studied for a series of nitrobenzene derivative radical anions, working as large guest anions, and substituted ureas, including dihomooxacalix[4]arene bidentate urea derivatives, in order to estimate binding constants (Kb) for the hydrogen-bonding process. Results showed enhanced Kb values for the interaction with phenyl-substituted bidentate urea, which is significantly larger than for the remaining compounds, e.g., in the case of 4-methoxynitrobenzene a 28-fold larger Kb value was obtained for the urea bearing a phenyl (Kb ∼ 6888) vs tert-butyl (Kb ∼ 247) moieties. The respective nucleophilic and electrophilic characters of the participant anion radical and urea hosts were parametrized with global and local electrodonating (ω(-)) and electroaccepting (ω(+)) powers, derived from DFT calculations. ω(-) data were useful for describing trends in structure–activity relationships when comparing nitrobenzene radical anions. However, ω(+) for the host urea structures lead to unreliable explanations of the experimental data. For the latter case, local descriptors ωk(+)(r) were estimated for the atoms within the urea region in the hosts [∑kωk(+)(r)]. By compiling all the theoretical and experimental data, a Kb-predictive contour plot was built considering ω(-) for the studied anion radicals and ∑kωk(+)(r) which affords good estimations.

Detection of the YORP Effect in Asteroid (3103) Eger

NASA Astrophysics Data System (ADS)

Durech, Josef; Vokrouhlicky, D.; Polishook, D.; Krugly, Y. N.; Gaftonyuk, N. M.; Stephens, R. D.; Warner, B. D.; Kaasalainen, M.; Gross, J.; Cooney, W.; Terrel, D.

2009-09-01

The rotation state of small bodies of the Solar System is affected by the thermal Yarkovsky-O'Keefe-Radzievski-Paddack (YORP) torque. The directly observable consequence of YORP is the secular change of the asteroid's rotational period in time. We carried out new photometric measurements of asteroid (3103) Eger during its suitable apparitions in 2001-2009. We also used archived data going back to 1987. Using all available photometry covering more than twenty years, we were able to detect a tiny deviation from the constant-period rotation. This deviation caused an observable shift between the observed lightcurves and those predicted by the best constant-period model. We used the lightcurve inversion method to derive a shape/spin solution that fitted the data at best. We assumed that the rotation rate evolved linearly in time and derived the acceleration of Eger's rotation rate dω/dt = (9 +/- 6) x 10-9 rad/d2 (maximum estimated uncertainty). The accelerating model provides a significantly better fit than the constant-period model. The value of dω/dt derived from observations is in agreement with the theoretical value computed numerically from the lightcurve inversion shape model and its spin axis orientation. After the three asteroids for which the YORP effect has already been detected (1862 Apollo, 54509 YORP, and 1620 Geographos), Eger is the fourth one.

Approaches for derivation of environmental quality criteria for substances applied in risk assessment of discharges from offshore drilling operations.

PubMed

Altin, Dag; Frost, Tone Karin; Nilssen, Ingunn

2008-04-01

In order to achieve the offshore petroleum industries "zero harm" goal to the environment, the environmental impact factor for drilling discharges was developed as a tool to identify and quantify the environmental risks associated with disposal of drilling discharges to the marine environment. As an initial step in this work the main categories of substances associated with drilling discharges and assumed to contribute to toxic or nontoxic stress were identified and evaluated for inclusion in the risk assessment. The selection were based on the known toxicological properties of the substances, or the total amount discharged together with their potential for accumulation in the water column or sediments to levels that could be expected to cause toxic or nontoxic stress to the biota. Based on these criteria 3 categories of chemicals were identified for risk assessment the water column and sediments: Natural organic substances, metals, and drilling fluid chemicals. Several approaches for deriving the environmentally safe threshold concentrations as predicted no effect concentrations were evaluated in the process. For the water column consensus were reached for using the species sensitivity distribution approach for metals and the assessment factor approach for natural organic substances and added drilling chemicals. For the sediments the equilibrium partitioning approach was selected for all three categories of chemicals. The theoretically derived sediment quality criteria were compared to field-derived threshold effect values based on statistical approaches applied on sediment monitoring data from the Norwegian Continental Shelf. The basis for derivation of predicted no effect concentration values for drilling discharges should be consistent with the principles of environmental risk assessment as described in the Technical Guidance Document on Risk Assessment issued by the European Union.

Tight-binding calculation of the magnetic moment of CrAs under pressure

NASA Astrophysics Data System (ADS)

Autieri, Carmine; Cuono, Giuseppe; Forte, Filomena; Noce, Canio

2018-03-01

We analyze the evolution of the local magnetic moment of the newly discovered pressure-induced superconductor CrAs, as a function of the applied pressure. Our theoretical method is based on a combination of the tight-binding approximation and the Löwdin down-folding procedure, which enables us to derive a low-energy effective Hamiltonian projected onto the Cr-subsector. We set up our calculations by considering several sets of ab initio derived hopping parameters, corresponding to different volumes of the unit cell, and use them to obtain the simulated pressure-dependence of the Cr magnetic moment, which is evaluated within a mean-field treatment of the Coulomb repulsion between the electrons at the Cr sites. Our calculations show good agreement with available experimental data, both for the normal phase measured 1.7 µB for Cr magnetic moment, and concerning the observed reduction of its amplitude for values that exceed the characteristic critical pressure.

Seeking maximum linearity of transfer functions

NASA Astrophysics Data System (ADS)

Silva, Filipi N.; Comin, Cesar H.; Costa, Luciano da F.

2016-12-01

Linearity is an important and frequently sought property in electronics and instrumentation. Here, we report a method capable of, given a transfer function (theoretical or derived from some real system), identifying the respective most linear region of operation with a fixed width. This methodology, which is based on least squares regression and systematic consideration of all possible regions, has been illustrated with respect to both an analytical (sigmoid transfer function) and a simple situation involving experimental data of a low-power, one-stage class A transistor current amplifier. Such an approach, which has been addressed in terms of transfer functions derived from experimentally obtained characteristic surface, also yielded contributions such as the estimation of local constants of the device, as opposed to typically considered average values. The reported method and results pave the way to several further applications in other types of devices and systems, intelligent control operation, and other areas such as identifying regions of power law behavior.

On the degrees of freedom of reduced-rank estimators in multivariate regression

PubMed Central

Mukherjee, A.; Chen, K.; Wang, N.; Zhu, J.

2015-01-01

Summary We study the effective degrees of freedom of a general class of reduced-rank estimators for multivariate regression in the framework of Stein's unbiased risk estimation. A finite-sample exact unbiased estimator is derived that admits a closed-form expression in terms of the thresholded singular values of the least-squares solution and hence is readily computable. The results continue to hold in the high-dimensional setting where both the predictor and the response dimensions may be larger than the sample size. The derived analytical form facilitates the investigation of theoretical properties and provides new insights into the empirical behaviour of the degrees of freedom. In particular, we examine the differences and connections between the proposed estimator and a commonly-used naive estimator. The use of the proposed estimator leads to efficient and accurate prediction risk estimation and model selection, as demonstrated by simulation studies and a data example. PMID:26702155

Oxidation of cinnamic acid derivatives: A pulse radiolysis and theoretical study

NASA Astrophysics Data System (ADS)

Yadav, Pooja; Mohan, Hari; Maity, Dilip Kumar; Suresh, Cherumuttathu H.; Rao, B. S. Madhav

2008-07-01

Second order rate constants in the range of ( k = 1.6-4.5) × 10 9 dm 3 mol -1 s -1 were obtained for the rad OH induced oxidation of nitro- and methoxycinnamic acid derivatives in neutral solutions using pulse radiolysis. The transient absorption spectra exhibited a broad peak around 360-410 nm in o-methoxy, o- and p-nitrocinnamates or two peaks around 310-330 and 370-410 nm in other isomers. Quantum chemical calculations revealed that addition of rad OH to olefinic moiety yielded considerably more stable structures than ring addition products and the para system among the latter is the most stable. Spin density analysis suggested that olefinic adducts retained the aromaticity in contrast to its loss in ring rad OH adducts. An excellent linear correlation between the relative stabilities of the rad OH adducts (after accounting for the aromatic stabilization in olefinic adducts) and the maximum Sd values is also obtained.

Characteristic investigation of Golay9 multiple mirror telescope with a spherical primary mirror

NASA Astrophysics Data System (ADS)

Wu, Feng; Wu, Quanying; Zhu, Xifang; Xiang, Ruxi; Qian, Lin

2017-10-01

The sparse aperture provides a novel solution to the manufacturing difficulties of modern super large telescopes. Golay configurations are optimal in the sparse aperture family. Characteristics of the Golay9 multiple mirror telescope having a spherical primary mirror are investigated. The arrangement of the nine sub-mirrors is discussed after the planar Golay9 configuration is analyzed. The characteristics of the entrance pupil are derived by analyzing the sub-aperture shapes with different relative apertures and sub-mirror sizes. Formulas about the fill factor and the overlay factor are deduced. Their maximal values are presented based on the derived tangency condition. Formulas for the point spread function (PSF) and the modulation transfer function (MTF) of the Golay9 MMT are also deduced. Two Golay9 MMT have been developed by Zemax simulation. Their PSF, MTF, fill factors, and overlay factors prove that our theoretical results are consistent with the practical simulation ones.

Ferrocenyl-substituted dinuclear Cu(II) complex: Synthesis, spectroscopy, electrochemistry, DFT calculations and catecholase activity

NASA Astrophysics Data System (ADS)

Emirik, Mustafa; Karaoğlu, Kaan; Serbest, Kerim; Menteşe, Emre; Yilmaz, Ismail

2016-02-01

A new ferrocenyl-substituted heterocyclic hydrazide ligand and its Cu(II) complex were prepared. The DFT calculations were performed to determine the electronic and molecular structures of the title compounds. The electronic spectra were calculated by using time-dependent DFT method, and the transitions were correlated with the molecular orbitals of the compounds. The bands assignments of IR spectra were achieved in the light of the theoretical vibrational spectral data and total energy distribution values calculated at DFT/B3LYP/6-311++G(d,p) level. The redox behaviors of the ferrocene derivatives were investigated by cyclic voltammetry. The compounds show reversible redox couple assignable to Fc+/Fc couple. The copper(II) complex behaves as an effective catalyst towards oxidation of 3,5-di-tert-butylcatechol to its corresponding quinone derivative in DMF saturated with O2. The reaction follows Michaelis-Menten enzymatic reaction kinetics with turnover numbers 2.32 × 103.

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

NASA Astrophysics Data System (ADS)

Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K.

2014-05-01

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in the dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.

Mass attenuation coefficients in the range 3.8⩽E⩽11 keV, K fluorescence yield and Kβ/Kα relative X-ray emission rate for Ti, V, Fe, Co, Ni, Cu and Zn measured with a tunable monochromatic X-ray source

NASA Astrophysics Data System (ADS)

Ménesguen, Y.; Lépy, M.-C.

2010-08-01

This work presents new measurements of mass attenuation coefficients in the range 3.8⩽E⩽11 keV, K-absorption jump-ratios, Kα and Kβ fluorescence yields for Ti, V, Fe, Co, Ni, Cu and Zn. We use the experimental facility SOLEX, a tunable monochromatic X-ray source combined with an energy-dispersive high-purity germanium detector. The results are compared with theoretical values as well as with other experimental data and show a relatively good agreement. However, the derived K-jump-ratios appear larger than those widely used in the XCOM database. The Kα and Kβ fluorescence yields and the corresponding relative emission rates Kβ/Kα are also derived, which was made possible by the use of energy-dispersive detectors with good spectral resolution.

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.

Objects and processes: Two notions for understanding biological information.

PubMed

Mercado-Reyes, Agustín; Padilla-Longoria, Pablo; Arroyo-Santos, Alfonso

2015-09-07

In spite of being ubiquitous in life sciences, the concept of information is harshly criticized. Uses of the concept other than those derived from Shannon׳s theory are denounced as metaphoric. We perform a computational experiment to explore whether Shannon׳s information is adequate to describe the uses of said concept in commonplace scientific practice. Our results show that semantic sequences do not have unique complexity values different from the value of meaningless sequences. This result suggests that quantitative theoretical frameworks do not account fully for the complex phenomenon that the term "information" refers to. We propose a restructuring of the concept into two related, but independent notions, and conclude that a complete theory of biological information must account completely not only for both notions, but also for the relationship between them. Copyright © 2015 Elsevier Ltd. All rights reserved.

Analysis of novel stochastic switched SILI epidemic models with continuous and impulsive control

NASA Astrophysics Data System (ADS)

Gao, Shujing; Zhong, Deming; Zhang, Yan

2018-04-01

In this paper, we establish two new stochastic switched epidemic models with continuous and impulsive control. The stochastic perturbations are considered for the natural death rate in each equation of the models. Firstly, a stochastic switched SILI model with continuous control schemes is investigated. By using Lyapunov-Razumikhin method, the sufficient conditions for extinction in mean are established. Our result shows that the disease could be die out theoretically if threshold value R is less than one, regardless of whether the disease-free solutions of the corresponding subsystems are stable or unstable. Then, a stochastic switched SILI model with continuous control schemes and pulse vaccination is studied. The threshold value R is derived. The global attractivity of the model is also obtained. At last, numerical simulations are carried out to support our results.

Theoretical requirements for broadband perfect absorption of acoustic waves by ultra-thin elastic meta-films

PubMed Central

Duan, Yuetao; Luo, Jie; Wang, Guanghao; Hang, Zhi Hong; Hou, Bo; Li, Jensen; Sheng, Ping; Lai, Yun

2015-01-01

We derive and numerically demonstrate that perfect absorption of elastic waves can be achieved in two types of ultra-thin elastic meta-films: one requires a large value of almost pure imaginary effective mass density and a free space boundary, while the other requires a small value of almost pure imaginary effective modulus and a hard wall boundary. When the pure imaginary density or modulus exhibits certain frequency dispersions, the perfect absorption effect becomes broadband, even in the low frequency regime. Through a model analysis, we find that such almost pure imaginary effective mass density with required dispersion for perfect absorption can be achieved by elastic metamaterials with large damping. Our work provides a feasible approach to realize broadband perfect absorption of elastic waves in ultra-thin films. PMID:26184117

Tunable ultraviolet radiation by second-harmonic generation in periodically poled lithium tantalate.

PubMed

Meyn, J P; Fejer, M M

1997-08-15

We describe electric-field poling of fine-pitch ferroelectric domain gratings in lithium tantalate and characterization of nonlinear-optical properties by single-pass quasi-phase-matched second-harmonic generation (QPM SHG). With a 7.5-microm-period grating, the observed effective nonlinear coefficient for first-order QPM SHG of 532-nm radiation is 9 pm/V, whereas for a grating with a 2.625-microm period, 2.6 pm/V was observed for second-order QPM SHG of 325-nm radiation. These values are 100% and 55% of the theoretically expected values, respectively. We derive a temperature-dependent Sellmeier equation for lithium tantalate that is valid deeper into the UV than currently available results, based on temperature-tuning experiments at different QPM grating periods combined with refractive-index data in the literature.

Can we Relate Basal Ice Mechanics to Seismic Observations of the Bed?

NASA Astrophysics Data System (ADS)

Kyrke-Smith, T.; Gudmundsson, G. H.; Farrell, P. E.

2017-12-01

We compare results from two different methods of quanitfying basal ice conditions, by investigating correlations between seismically-derived estimates of basal acoustic impedance and basal slipperiness values obtained from a surface-to-bed inversion of a Stokes ice flow model. Using high-resolution measurements taken along several seismic profiles on Pine Island Glacier (PIG), we find no correlation between acoustic impedance and retrieved basal slipperiness wihtin each individual profile. However, there is a correlation when comparing averaged values across each distinct profile. Nevertheless, there is no clear way of incorporating seismic measurements of bed properties on ice streams into ice flow models. We conclude that more theoretical work needs done before constraints on mechanical conditions at the ice-bed interface from acoustic impedance measurements can be of direct use to ice sheet models.

Information hidden in the velocity distribution of ions and the exact kinetic Bohm criterion

NASA Astrophysics Data System (ADS)

Tsankov, Tsanko V.; Czarnetzki, Uwe

2017-05-01

Non-equilibrium distribution functions of electrons and ions play an important role in plasma physics. A prominent example is the kinetic Bohm criterion. Since its first introduction it has been controversial for theoretical reasons and due to the lack of experimental data, in particular on the ion distribution function. Here we resolve the theoretical as well as the experimental difficulties by an exact solution of the kinetic Boltzmann equation including charge exchange collisions and ionization. This also allows for the first time non-invasive measurement of spatially resolved ion velocity distributions, absolute values of the ion and electron densities, temperatures, and mean energies as well as the electric field and the plasma potential in the entire plasma. The non-invasive access to the spatially resolved distribution functions of electrons and ions is applied to the problem of the kinetic Bohm criterion. Theoretically a so far missing term in the criterion is derived and shown to be of key importance. With the new term the validity of the kinetic criterion at high collisionality and its agreement with the fluid picture are restored. All findings are supported by experimental data, theory and a numerical model with excellent agreement throughout.

An insight into Newton's cooling law using fractional calculus

NASA Astrophysics Data System (ADS)

Mondol, Adreja; Gupta, Rivu; Das, Shantanu; Dutta, Tapati

2018-02-01

For small temperature differences between a heated body and its environment, Newton's law of cooling predicts that the instantaneous rate of change of temperature of any heated body with respect to time is proportional to the difference in temperature of the body with the ambient, time being measured in integer units. Our experiments on the cooling of different liquids (water, mustard oil, and mercury) did not fit the theoretical predictions of Newton's law of cooling in this form. The solution was done using both Caputo and Riemann-Liouville type fractional derivatives to check if natural phenomena showed any preference in mathematics. In both cases, we find that cooling of liquids has an identical value of the fractional derivative of time that increases with the viscosity of the liquid. On the other hand, the cooling studies on metal alloys could be fitted exactly by integer order time derivative equations. The proportionality constant between heat flux and temperature difference was examined with respect to variations in the depth of liquid and exposed surface area. A critical combination of these two parameters signals a change in the mode of heat transfer within liquids. The equivalence between the proportionality constants for the Caputo and Riemann-Liouville type derivatives is established.

Highly Soluble Benzo[ghi]perylenetriimide Derivatives: Stable and Air-Insensitive Electron Acceptors for Artificial Photosynthesis.

PubMed

Chen, Hung-Cheng; Hsu, Chao-Ping; Reek, Joost N H; Williams, René M; Brouwer, Albert M

2015-11-01

A series of new benzo[ghi]perylenetriimide (BPTI) derivatives has been synthesized and characterized. These remarkably soluble BPTI derivatives show strong optical absorption in the range of λ=300-500 nm and have a high triplet-state energy of 1.67 eV. A cyanophenyl substituent renders BPTI such a strong electron acceptor (Ered =-0.11 V vs. the normal hydrogen electrode) that electron-trapping reactions with O2 and H2 O do not occur. The BPTI radical anion on a fluorine-doped tin oxide|TiO2 electrode is persistent up to tens of seconds (t1/2 =39 s) in air-saturated buffer solution. As a result of favorable packing, theoretical electron mobilities (10(-2) ∼10(-1) cm(2) V(-1) s(-1)) are high and similar to the experimental values observed for perylene diimide and C60 derivatives. Our studies show the potential of the cyanophenyl-modified BPTI compounds as electron acceptors in devices for artificial photosynthesis in water splitting that are also very promising nonfullerene electron-transport materials for organic solar cells. © 2015 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

Quantitative determination of ambroxol in tablets by derivative UV spectrophotometric method and HPLC.

PubMed

Dinçer, Zafer; Basan, Hasan; Göger, Nilgün Günden

2003-04-01

A derivative UV spectrophotometric method for the determination of ambroxol in tablets was developed. Determination of ambroxol in tablets was conducted by using first-order derivative UV spectrophotometric method at 255 nm (n = 5). Standards for the calibration graph ranging from 5.0 to 35.0 microg/ml were prepared from stock solution. The proposed method was accurate with 98.6+/-0.4% recovery value and precise with coefficient of variation (CV) of 1.22. These results were compared with those obtained by reference methods, zero-order UV spectrophotometric method and reversed-phase high-performance liquid chromatography (HPLC) method. A reversed-phase C(18) column with aqueous phosphate (0.01 M)-acetonitrile-glacial acetic acid (59:40:1, v/v/v) (pH 3.12) mobile phase was used and UV detector was set to 252 nm. Calibration solutions used in HPLC were ranging from 5.0 to 20.0 microg/ml. Results obtained by derivative UV spectrophotometric method was comparable to those obtained by reference methods, zero-order UV spectrophotometric method and HPLC, as far as ANOVA test, F(calculated) = 0.762 and F(theoretical) = 3.89, was concerned. Copyright 2003 Elsevier Science B.V.

THE DEPENDENCE OF PRESTELLAR CORE MASS DISTRIBUTIONS ON THE STRUCTURE OF THE PARENTAL CLOUD

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

Parravano, Antonio; Sanchez, Nestor; Alfaro, Emilio J.

2012-08-01

The mass distribution of prestellar cores is obtained for clouds with arbitrary internal mass distributions using a selection criterion based on the thermal and turbulent Jeans mass and applied hierarchically from small to large scales. We have checked this methodology by comparing our results for a log-normal density probability distribution function with the theoretical core mass function (CMF) derived by Hennebelle and Chabrier, namely a power law at large scales and a log-normal cutoff at low scales, but our method can be applied to any mass distributions representing a star-forming cloud. This methodology enables us to connect the parental cloudmore » structure with the mass distribution of the cores and their spatial distribution, providing an efficient tool for investigating the physical properties of the molecular clouds that give rise to the prestellar core distributions observed. Simulated fractional Brownian motion (fBm) clouds with the Hurst exponent close to the value H = 1/3 give the best agreement with the theoretical CMF derived by Hennebelle and Chabrier and Chabrier's system initial mass function. Likewise, the spatial distribution of the cores derived from our methodology shows a surface density of companions compatible with those observed in Trapezium and Ophiucus star-forming regions. This method also allows us to analyze the properties of the mass distribution of cores for different realizations. We found that the variations in the number of cores formed in different realizations of fBm clouds (with the same Hurst exponent) are much larger than the expected root N statistical fluctuations, increasing with H.« less

The Dependence of Prestellar Core Mass Distributions on the Structure of the Parental Cloud

NASA Astrophysics Data System (ADS)

Parravano, Antonio; Sánchez, Néstor; Alfaro, Emilio J.

2012-08-01

The mass distribution of prestellar cores is obtained for clouds with arbitrary internal mass distributions using a selection criterion based on the thermal and turbulent Jeans mass and applied hierarchically from small to large scales. We have checked this methodology by comparing our results for a log-normal density probability distribution function with the theoretical core mass function (CMF) derived by Hennebelle & Chabrier, namely a power law at large scales and a log-normal cutoff at low scales, but our method can be applied to any mass distributions representing a star-forming cloud. This methodology enables us to connect the parental cloud structure with the mass distribution of the cores and their spatial distribution, providing an efficient tool for investigating the physical properties of the molecular clouds that give rise to the prestellar core distributions observed. Simulated fractional Brownian motion (fBm) clouds with the Hurst exponent close to the value H = 1/3 give the best agreement with the theoretical CMF derived by Hennebelle & Chabrier and Chabrier's system initial mass function. Likewise, the spatial distribution of the cores derived from our methodology shows a surface density of companions compatible with those observed in Trapezium and Ophiucus star-forming regions. This method also allows us to analyze the properties of the mass distribution of cores for different realizations. We found that the variations in the number of cores formed in different realizations of fBm clouds (with the same Hurst exponent) are much larger than the expected root {\\cal N} statistical fluctuations, increasing with H.

Reference dosimetry at the Australian Synchrotron's imaging and medical beamline using free-air ionization chamber measurements and theoretical predictions of air kerma rate and half value layer

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

Crosbie, Jeffrey C.; Rogers, Peter A. W.; Stevenson, Andrew W.

2013-06-15

Purpose: Novel, preclinical radiotherapy modalities are being developed at synchrotrons around the world, most notably stereotactic synchrotron radiation therapy and microbeam radiotherapy at the European Synchrotron Radiation Facility in Grenoble, France. The imaging and medical beamline (IMBL) at the Australian Synchrotron has recently become available for preclinical radiotherapy and imaging research with clinical trials, a distinct possibility in the coming years. The aim of this present study was to accurately characterize the synchrotron-generated x-ray beam for the purposes of air kerma-based absolute dosimetry. Methods: The authors used a theoretical model of the energy spectrum from the wiggler source and validatedmore » this model by comparing the transmission through copper absorbers (0.1-3.0 mm) against real measurements conducted at the beamline. The authors used a low energy free air ionization chamber (LEFAC) from the Australian Radiation Protection and Nuclear Safety Agency and a commercially available free air chamber (ADC-105) for the measurements. The dimensions of these two chambers are different from one another requiring careful consideration of correction factors. Results: Measured and calculated half value layer (HVL) and air kerma rates differed by less than 3% for the LEFAC when the ion chamber readings were corrected for electron energy loss and ion recombination. The agreement between measured and predicted air kerma rates was less satisfactory for the ADC-105 chamber, however. The LEFAC and ADC measurements produced a first half value layer of 0.405 {+-} 0.015 and 0.412 {+-} 0.016 mm Cu, respectively, compared to the theoretical prediction of 0.427 {+-} 0.012 mm Cu. The theoretical model based upon a spectrum calculator derived a mean beam energy of 61.4 keV with a first half value layer of approximately 30 mm in water. Conclusions: The authors showed in this study their ability to verify the predicted air kerma rate and x-ray attenuation curve on the IMBL using a simple experimental method, namely, HVL measurements. The HVL measurements strongly supports the x-ray beam spectrum, which in turn has a profound effect on x-ray dosimetry.« less

In-flight Compressible Turbulent Boundary Layer Measurements on a Hollow Cylinder at a Mach Number of 3.0

NASA Technical Reports Server (NTRS)

Quinn, R. D.; Gong, L.

1978-01-01

Skin temperatures, shearing forces, surface static pressures, and boundary layer pitot pressures and total temperatures were measured on a hollow cylinder 3.04 meters long and 0.437 meter in diameter mounted beneath the fuselage of the YF-12A airplane. The data were obtained at a nominal free stream Mach number of 3.0 and at wall-to-recovery temperature ratios of 0.66 to 0.91. The free stream Reynolds number had a minimal value of 4.2 million per meter. Heat transfer coefficients and skin friction coefficients were derived from skin temperature time histories and shear force measurements, respectively. Boundary layer velocity profiles were derived from pitot pressure measurements, and a Reynolds analogy factor of 1.11 was obtained from the measured heat transfer and skin friction data. The skin friction coefficients predicted by the theory of van Driest were in excellent agreement with the measurements. Theoretical heat transfer coefficients, in the form of Stanton numbers calculated by using a modified Reynolds analogy between skin friction and heat transfer, were compared with measured values. The measured velocity profiles were compared to Coles' incompressible law-of-the-wall profile.

Nofoam System Technology for Aircraft Hangar Fire Suppression Foam System

DTIC Science & Technology

2011-07-01

use of a firefighting agent that meets Military Specification MIL - F - 24385 [Reference 2]. Significant amounts of AFFF wastewater is generated...rates, Table 3, were the established baseline for comparison. Table 3 theoretical flow rates were derived from Military Specification MIL - F - 24385 [Reference...flow rates, Table 3, was the established baseline for comparison. Table 3 theoretical flow rates were derived from Military Specification MIL - F - 24385 [Reference

Principles and equations for measuring and interpreting protein stability: From monomer to tetramer.

PubMed

Bedouelle, Hugues

2016-02-01

The ability to measure the thermodynamic stability of proteins with precision is important for both academic and applied research. Such measurements rely on mathematical models of the protein denaturation profile, i.e. the relation between a global protein signal, corresponding to the folding states in equilibrium, and the variable value of a denaturing agent, either heat or a chemical molecule, e.g. urea or guanidinium hydrochloride. In turn, such models rely on a handful of physical laws: the laws of mass action and conservation, the law that relates the protein signal and concentration, and the one that relates stability and denaturant value. So far, equations have been derived mainly for the denaturation profiles of homomeric proteins. Here, we review the underlying basic physical laws and show in detail how to derive model equations for the unfolding equilibria of homomeric or heteromeric proteins up to trimers and potentially tetramers, with or without folding intermediates, and give full demonstrations. We show that such equations cannot be derived for pentamers or higher oligomers except in special degenerate cases. We expand the method to signals that do not correspond to extensive protein properties. We review and expand methods for uncovering hidden intermediates of unfolding. Finally, we review methods for comparing and interpreting the thermodynamic parameters that derive from stability measurements for cognate wild-type and mutant proteins. This work should provide a robust theoretical basis for measuring the stability of complex proteins. Copyright © 2015 Elsevier B.V. and Société Française de Biochimie et Biologie Moléculaire (SFBBM). All rights reserved.

Three amino acid derivatives of valproic acid: design, synthesis, theoretical and experimental evaluation as anticancer agents.

PubMed

Luna-Palencia, Gabriela R; Martinez-Ramos, Federico; Vasquez-Moctezuma, Ismael; Fragoso-Vazquez, Manuel Jonathan; Mendieta-Wejebe, Jessica Elena; Padilla-Martínez, Itzia I; Sixto-Lopez, Yudibeth; Mendez-Luna, David; Trujillo-Ferrara, Jose; Meraz-Rios, Marco A; Fonseca-Sabater, Yadira; Correa-Basurto, Jose

2014-01-01

Valproic acid (VPA) is extensively used as an anticonvulsive agent and as a treatment for other neurological disorders. It has been shown that VPA exerts an anti-proliferative effect on several types of cancer cells by inhibiting the activity of histone deacetylases (HDACs), which are involved in replication and differentiation processes. However, VPA has some disadvantages, among which are poor water solubility and hepatotoxicity. Therefore, the aim of the present study was to design and synthesize three derivatives of VPA to improve its physicochemical properties and anti-proliferative effects. For this purpose, the amino acids aspartic acid, glutamic acid and proline were added to the molecular structure of VPA. Docking and molecular dynamics simulations were used to determine the mode of recognition of these three derivatives by different conformations of HDAC8. This receptor was used as the specific target because of its high affinity for this type of substrate. The results demonstrate that, compared to VPA, the test compounds bind to different sites on the enzyme and that hydrogen bonds and hydrophobic interactions play key roles in this difference. The IC50 values of the VPA derivatives, experimentally determined using HeLa cells, were in the mM range. This result indicates that the derivatives have greater antiproliferative effects than the parent compound. Hence, these results suggest that these amino acid derivatives may represent a good alternative for anticancer treatment.

Ultrasonically triggered ignition at liquid surfaces.

PubMed

Simon, Lars Hendrik; Meyer, Lennart; Wilkens, Volker; Beyer, Michael

2015-01-01

Ultrasound is considered to be an ignition source according to international standards, setting a threshold value of 1mW/mm(2) [1] which is based on theoretical estimations but which lacks experimental verification. Therefore, it is assumed that this threshold includes a large safety margin. At the same time, ultrasound is used in a variety of industrial applications where it can come into contact with explosive atmospheres. However, until now, no explosion accidents have been reported in connection with ultrasound, so it has been unclear if the current threshold value is reasonable. Within this paper, it is shown that focused ultrasound coupled into a liquid can in fact ignite explosive atmospheres if a specific target positioned at a liquid's surface converts the acoustic energy into a hot spot. Based on ignition tests, conditions could be derived that are necessary for an ultrasonically triggered explosion. These conditions show that the current threshold value can be significantly augmented. Copyright © 2014 Elsevier B.V. All rights reserved.

Calculated quantum yield of photosynthesis of phytoplankton in the Marine Light-Mixed Layers (59 deg N, 21 deg W)

NASA Technical Reports Server (NTRS)

Carder, K. L.; Lee, Z. P.; Marra, John; Steward, R. G.; Perry, M. J.

1995-01-01

The quantum yield of photosynthesis (mol C/mol photons) was calculated at six depths for the waters of the Marine Light-Mixed Layer (MLML) cruise of May 1991. As there were photosynthetically available radiation (PAR) but no spectral irradiance measurements for the primary production incubations, three ways are presented here for the calculation of the absorbed photons (AP) by phytoplankton for the purpose of calculating phi. The first is based on a simple, nonspectral model; the second is based on a nonlinear regression using measured PAR values with depth; and the third is derived through remote sensing measurements. We show that the results of phi calculated using the nonlinear regreesion method and those using remote sensing are in good agreement with each other, and are consistent with the reported values of other studies. In deep waters, however, the simple nonspectral model may cause quantum yield values much higher than theoretically possible.

BEHAVIORAL HAZARD IN HEALTH INSURANCE*

PubMed Central

Baicker, Katherine; Mullainathan, Sendhil; Schwartzstein, Joshua

2015-01-01

A fundamental implication of standard moral hazard models is overuse of low-value medical care because copays are lower than costs. In these models, the demand curve alone can be used to make welfare statements, a fact relied on by much empirical work. There is ample evidence, though, that people misuse care for a different reason: mistakes, or “behavioral hazard.” Much high-value care is underused even when patient costs are low, and some useless care is bought even when patients face the full cost. In the presence of behavioral hazard, welfare calculations using only the demand curve can be off by orders of magnitude or even be the wrong sign. We derive optimal copay formulas that incorporate both moral and behavioral hazard, providing a theoretical foundation for value-based insurance design and a way to interpret behavioral “nudges.” Once behavioral hazard is taken into account, health insurance can do more than just provide financial protection—it can also improve health care efficiency. PMID:23930294

Synchronization of coupled stochastic complex-valued dynamical networks with time-varying delays via aperiodically intermittent adaptive control

NASA Astrophysics Data System (ADS)

Wang, Pengfei; Jin, Wei; Su, Huan

2018-04-01

This paper deals with the synchronization problem of a class of coupled stochastic complex-valued drive-response networks with time-varying delays via aperiodically intermittent adaptive control. Different from the previous works, the intermittent control is aperiodic and adaptive, and the restrictions on the control width and time delay are removed, which lead to a larger application scope for this control strategy. Then, based on the Lyapunov method and Kirchhoff's Matrix Tree Theorem as well as differential inequality techniques, several novel synchronization conditions are derived for the considered model. Specially, impulsive control is also considered, which can be seen as a special case of the aperiodically intermittent control when the control width tends to zero. And the corresponding synchronization criteria are given as well. As an application of the theoretical results, a class of stochastic complex-valued coupled oscillators with time-varying delays is studied, and the numerical simulations are also given to demonstrate the effectiveness of the control strategies.

Comprehensive theoretical study towards the accurate proton affinity values of naturally occurring amino acids

NASA Astrophysics Data System (ADS)

Dinadayalane, T. C.; Sastry, G. Narahari; Leszczynski, Jerzy

Systematic quantum chemical studies of Hartree-Fock (HF) and second-order Møller-Plesset (MP2) methods, and B3LYP functional, with a range of basis sets were employed to evaluate proton affinity values of all naturally occurring amino acids. The B3LYP and MP2 in conjunction with 6-311+G(d,p) basis set provide the proton affinity values that are in very good agreement with the experimental results, with an average deviation of ?1 kcal/mol. The number and the relative strength of intramolecular hydrogen bonding play a key role in the proton affinities of amino acids. The computational exploration of the conformers reveals that the global minima conformations of the neutral and protonated amino acids are different in eight cases. The present study reveals that B3LYP/6-311+G(d,p) is a very good choice of technique to evaluate the proton affinities of amino acids and the compounds derived from them reliably and economically.

Prediction of explosive yield and other characteristics of liquid rocket propellant explosions

NASA Technical Reports Server (NTRS)

Farber, E. A.; Smith, J. H.; Watts, E. H.

1973-01-01

Work which has been done at the University of Florida in arriving at credible explosive yield values for liquid rocket propellants is presented. The results are based upon logical methods which have been well worked out theoretically and verified through experimental procedures. Three independent methods to predict explosive yield values for liquid rocket propellants are described. All three give the same end result even though they utilize different parameters and procedures. They are: (1) mathematical model; (2) seven chart approach; and (3) critical mass method. A brief description of the methods, how they were derived, how they were applied, and the results which they produced are given. The experimental work used to support and verify the above methods both in the laboratory and in the field with actually explosive mixtures are presented. The methods developed are used and their value demonstrated in analyzing real problems, among them the destruct system of the Saturn 5, and the early configurations of the space shuttle.

Efficient natural-convective heat transfer properties of carbon nanotube sheets and their roles on the thermal dissipation.

PubMed

Jiang, Shaohui; Liu, Changhong; Fan, Shoushan

2014-03-12

In this work, we report our studies related to the natural-convective heat transfer properties of carbon nanotube (CNT) sheets. We theoretically derived the formulas and experimentally measured the natural-convective heat transfer coefficients (H) via electrical heating method. The H values of the CNT sheets containing different layers (1, 2, 3, and 1000) were measured. We found that the single-layer CNT sheet had a unique ability on heat dissipation because of its great H. The H value of the single-layer CNT sheet was 69 W/(m(2) K) which was about twice of aluminum foil in the same environment. As the layers increased, the H values dropped quickly to the same with that of aluminum foil. We also discussed its roles on thermal dissipation, and the results indicated that the convection was a significant way of dissipation when the CNT sheets were applied on macroscales. These results may give us a new guideline to design devices based on the CNT sheets.

Theoretical Analysis of Penalized Maximum-Likelihood Patlak Parametric Image Reconstruction in Dynamic PET for Lesion Detection.

PubMed

Yang, Li; Wang, Guobao; Qi, Jinyi

2016-04-01

Detecting cancerous lesions is a major clinical application of emission tomography. In a previous work, we studied penalized maximum-likelihood (PML) image reconstruction for lesion detection in static PET. Here we extend our theoretical analysis of static PET reconstruction to dynamic PET. We study both the conventional indirect reconstruction and direct reconstruction for Patlak parametric image estimation. In indirect reconstruction, Patlak parametric images are generated by first reconstructing a sequence of dynamic PET images, and then performing Patlak analysis on the time activity curves (TACs) pixel-by-pixel. In direct reconstruction, Patlak parametric images are estimated directly from raw sinogram data by incorporating the Patlak model into the image reconstruction procedure. PML reconstruction is used in both the indirect and direct reconstruction methods. We use a channelized Hotelling observer (CHO) to assess lesion detectability in Patlak parametric images. Simplified expressions for evaluating the lesion detectability have been derived and applied to the selection of the regularization parameter value to maximize detection performance. The proposed method is validated using computer-based Monte Carlo simulations. Good agreements between the theoretical predictions and the Monte Carlo results are observed. Both theoretical predictions and Monte Carlo simulation results show the benefit of the indirect and direct methods under optimized regularization parameters in dynamic PET reconstruction for lesion detection, when compared with the conventional static PET reconstruction.

Reconciling Experiment and Theory in the Use of Aryl-Extended Calix[4]pyrrole Receptors for the Experimental Quantification of Chloride–π Interactions in Solution

PubMed Central

Bauzá, Antonio; Quiñonero, David; Frontera, Antonio; Ballester, Pablo

2015-01-01

In this manuscript we consider from a theoretical point of view the recently reported experimental quantification of anion–π interactions (the attractive force between electron deficient aromatic rings and anions) in solution using aryl extended calix[4]pyrrole receptors as model systems. Experimentally, two series of calix[4]pyrrole receptors functionalized, respectively, with two and four aryl rings at the meso positions, were used to assess the strength of chloride–π interactions in acetonitrile solution. As a result of these studies the contribution of each individual chloride–π interaction was quantified to be very small (<1 kcal/mol). This result is in contrast with the values derived from most theoretical calculations. Herein we report a theoretical study using high-level density functional theory (DFT) calculations that provides a plausible explanation for the observed disagreement between theory and experiment. The study reveals the existence of molecular interactions between solvent molecules and the aromatic walls of the receptors that strongly modulate the chloride–π interaction. In addition, the obtained theoretical results also suggest that the chloride-calix[4]pyrrole complex used as reference to dissect experimentally the contribution of the chloride–π interactions to the total binding energy for both the two and four-wall aryl-extended calix[4]pyrrole model systems is probably not ideal. PMID:25913375

Modeling NAPL dissolution from pendular rings in idealized porous media

NASA Astrophysics Data System (ADS)

Huang, Junqi; Christ, John A.; Goltz, Mark N.; Demond, Avery H.

2015-10-01

The dissolution rate of nonaqueous phase liquid (NAPL) often governs the remediation time frame at subsurface hazardous waste sites. Most formulations for estimating this rate are empirical and assume that the NAPL is the nonwetting fluid. However, field evidence suggests that some waste sites might be organic wet. Thus, formulations that assume the NAPL is nonwetting may be inappropriate for estimating the rates of NAPL dissolution. An exact solution to the Young-Laplace equation, assuming NAPL resides as pendular rings around the contact points of porous media idealized as spherical particles in a hexagonal close packing arrangement, is presented in this work to provide a theoretical prediction for NAPL-water interfacial area. This analytic expression for interfacial area is then coupled with an exact solution to the advection-diffusion equation in a capillary tube assuming Hagen-Poiseuille flow to provide a theoretical means of calculating the mass transfer rate coefficient for dissolution at the NAPL-water interface in an organic-wet system. A comparison of the predictions from this theoretical model with predictions from empirically derived formulations from the literature for water-wet systems showed a consistent range of values for the mass transfer rate coefficient, despite the significant differences in model foundations (water wetting versus NAPL wetting, theoretical versus empirical). This finding implies that, under these system conditions, the important parameter is interfacial area, with a lesser role played by NAPL configuration.

Stability and Hopf bifurcation for a regulated logistic growth model with discrete and distributed delays

NASA Astrophysics Data System (ADS)

Fang, Shengle; Jiang, Minghui

2009-12-01

In this paper, we investigate the stability and Hopf bifurcation of a new regulated logistic growth with discrete and distributed delays. By choosing the discrete delay τ as a bifurcation parameter, we prove that the system is locally asymptotically stable in a range of the delay and Hopf bifurcation occurs as τ crosses a critical value. Furthermore, explicit algorithm for determining the direction of the Hopf bifurcation and the stability of the bifurcating periodic solutions is derived by normal form theorem and center manifold argument. Finally, an illustrative example is also given to support the theoretical results.

On The Stark Shift of Ar II 472.68 nm Spectral Line

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

Mijatovic, Z.; Gajo, T.; Vujicic, B.

The Stark shift of Ar II 472.68 nm (transition 4s2P - 4p2D deg. ) spectral lines emitted from T-tube plasmas was considered. The electron density ranged from (1.63-2.2){center_dot}1023 m-3 and was determined using laser interferometry. The plasma temperature, derived from the Gaussian part of recorded line profiles was found to be in the range (15000-43300) K. Experimental shifts were compared to theoretical values obtained from the semiempirical formula [M. S. Dimitrijevic and N. Konjevic, J. Quant. Spectrosc. Radiat. Transfer 24, 451 (1980)]. This comparison showed good agreement between experimental results and theory.

Theoretical colours and isochrones for some Hubble Space Telescope colour systems

NASA Technical Reports Server (NTRS)

Edvardsson, B.; Bell, R. A.

1989-01-01

Synthetic spectra for effective temperatures of 4000-7250 K, logarithmic surface gravities typical of dwarfs and subgiants, and metallicities from solar values to 0.001 of the solar metallicity were used to derive a grid of synthetic surface brightness magnitudes for 21 of the Hubble Space Telescope Wide Field Camera (WFC) band passes. The absolute magnitudes of these 21 band passes are also obtained for a set of globular cluster isochrones with different helium abundances, metallicities, oxygen abundances, and ages. The usefulness and efficiency of different sets of broad and intermediate bandwidth WFC colors for determining ages and metallicities for globular clusters are evaluated.

Cost Allocation of Multiagency Water Resource Projects: Game Theoretic Approaches and Case Study

NASA Astrophysics Data System (ADS)

Lejano, Raul P.; Davos, Climis A.

1995-05-01

Water resource projects are often jointly carried out by a number of communities and agencies. Participation in a joint project depends on how costs are allocated among the participants and how cost shares compare with the cost of independent projects. Cooperative N-person game theory offers approaches which yield cost allocations that satisfy rationality conditions favoring participation. A new solution concept, the normalized nucleolus, is discussed and applied to a water reuse project in southern California. Results obtained with the normalized nucleolus are compared with those derived with more traditional solution concepts, namely, the nucleolus and the Shapley value.

Effect of micropolar fluids on the squeeze film elliptical plates

NASA Astrophysics Data System (ADS)

Rajashekhar Anagod, Roopa; Hanumagowda, B. N.; Santhosh Kumar, J.

2018-04-01

This paper elaborates on the theoretical analysis of squeeze film characteristics between elliptical plates lubricated with non-Newtonian micro-polar fluid on the basis of Eringen's micropolar fluid theory. The modified Reynold’s equations governing flow of micro-polar fluid is mathematically derived and the outcome reveals distribution of film pressure which determines the dynamic performance characteristics in terms of load and squeezing time for various values of coupling number and micro structure size parameter. Based on the results reported, The influence of non-Newtonian micropolar fluids is examined in enhancing the time of approach and load carrying capacity to the case of classical Newtonian lubricant.

Friction torque in thrust ball bearings grease lubricated

NASA Astrophysics Data System (ADS)

Ianuş, G.; Dumitraşcu, A. C.; Cârlescu, V.; Olaru, D. N.

2016-08-01

The authors investigated experimentally and theoretically the friction torque in a modified thrust ball bearing having only 3 balls operating at low axial load and lubricated with NGLI-00 and NGLI-2 greases. The experiments were made by using spin-down methodology and the results were compared with the theoretical values based on Biboulet&Houpert's rolling friction equations. Also, the results were compared with the theoretical values obtained with SKF friction model adapted for 3 balls. A very good correlation between experiments and Biboulet_&_Houpert's predicted results was obtained for the two greases. Also was observed that the theoretical values for the friction torque calculated with SKF model adapted for a thrust ball bearing having only 3 balls are smaller that the experimental values.

Solvent effects on the absorption spectrum and first hyperpolarizability of keto-enol tautomeric forms of anil derivatives: A Monte Carlo/quantum mechanics study

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

Adriano Junior, L.; Fonseca, T. L.; Castro, M. A.

2016-06-21

Theoretical results for the absorption spectrum and electric properties of the enol and keto tautomeric forms of anil derivatives in the gas-phase and in solution are presented. The electronic properties in chloroform, acetonitrile, methanol, and water were determined by carrying out sequential Monte Carlo simulations and quantum mechanics calculations based on the time dependent density functional theory and on the second-order Møller–Plesset perturbation theory method. The results illustrate the role played by electrostatic interactions in the electronic properties of anil derivatives in a liquid environment. There is a significant increase of the dipole moment in solution (20%-100%) relative to themore » gas-phase value. Solvent effects are mild for the absorption spectrum and linear polarizability but they can be particularly important for first hyperpolarizability. A large first hyperpolarizability contrast between the enol and keto forms is observed when absorption spectra present intense lowest-energy absorption bands. Dynamic results for the first hyperpolarizability are in qualitative agreement with the available experimental results.« less

Docking, synthesis and pharmacological activity of novel urea-derivatives designed as p38 MAPK inhibitors.

PubMed

de Oliveira Lopes, Raquel; Romeiro, Nelilma Correia; de Lima, Cleverton Kleiton F; Louback da Silva, Leandro; de Miranda, Ana Luisa Palhares; Nascimento, Paulo Gustavo B D; Cunha, Fernando Q; Barreiro, Eliezer J; Lima, Lídia Moreira

2012-08-01

p38 mitogen-activated protein kinase (p38 MAPK) is an important signal transducing enzyme involved in many cellular regulations, including signaling pathways, pain and inflammation. Several p38 MAPK inhibitors have been developed as drug candidates to treatment of autoimmune disorders, such as rheumatoid arthritis. In this paper we reported the docking, synthesis and pharmacological activity of novel urea-derivatives (4a-e) designed as p38 MAPK inhibitors. These derivatives presented good theoretical affinity to the target p38 MAPK, standing out compound 4e (LASSBio-998), which showed a better score value compared to the prototype GK-00687. This compound was able to reduce in vitro TNF-α production and was orally active in a hypernociceptive murine model sensible to p38 MAPK inhibitors. Otherwise, compound 4e presented a dose-dependent analgesic effect in a model of antigen (mBSA)-induced arthritis and anti-inflammatory profile in carrageenan induced paw edema, indicating its potential as a new antiarthritis prototype. Copyright © 2012 Elsevier Masson SAS. All rights reserved.

Time-series analysis of energetic electron fluxes (1. 2 - 16 MeV) at geosynchronous altitude. Master's thesis

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

Halpin, M.P.

This project used a Box and Jenkins time-series analysis of energetic electron fluxes measured at geosynchronous orbit in an effort to derive prediction models for the flux in each of five energy channels. In addition, the technique of transfer function modeling described by Box and Jenkins was used in an attempt to derive input-output relationships between the flux channels (viewed as the output) and the solar-wind speed or interplanetary magnetic field (IMF) north-south component, Bz, (viewed as the input). The transfer function modeling was done in order to investigate the theoretical dynamic relationship which is believed to exist between themore » solar wind, the IMF Bz, and the energetic electron flux in the magnetosphere. The models derived from the transfer-function techniques employed were also intended to be used in the prediction of flux values. The results from this study indicate that the energetic electron flux changes in the various channels are dependent on more than simply the solar-wind speed or the IMF Bz.« less

The principle of finiteness - a guideline for physical laws

NASA Astrophysics Data System (ADS)

Sternlieb, Abraham

2013-04-01

I propose a new principle in physics-the principle of finiteness (FP). It stems from the definition of physics as a science that deals with measurable dimensional physical quantities. Since measurement results including their errors, are always finite, FP postulates that the mathematical formulation of legitimate laws in physics should prevent exactly zero or infinite solutions. I propose finiteness as a postulate, as opposed to a statement whose validity has to be corroborated by, or derived theoretically or experimentally from other facts, theories or principles. Some consequences of FP are discussed, first in general, and then more specifically in the fields of special relativity, quantum mechanics, and quantum gravity. The corrected Lorentz transformations include an additional translation term depending on the minimum length epsilon. The relativistic gamma is replaced by a corrected gamma, that is finite for v=c. To comply with FP, physical laws should include the relevant extremum finite values in their mathematical formulation. An important prediction of FP is that there is a maximum attainable relativistic mass/energy which is the same for all subatomic particles, meaning that there is a maximum theoretical value for cosmic rays energy. The Generalized Uncertainty Principle required by Quantum Gravity is actually a necessary consequence of FP at Planck's scale. Therefore, FP may possibly contribute to the axiomatic foundation of Quantum Gravity.

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.

Theory to Reality: A Few Issues in Implementing Problem-Based Learning

ERIC Educational Resources Information Center

Hung, Woei

2011-01-01

The success of an intervention depends not only upon its theoretical soundness, but also on proper implementation that reflects the guidelines derived from its theoretical conception. Debates surrounding the effectiveness of problem-based learning (PBL) have focused on its theoretical conception and students' learning outcomes, but implementation…

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.

Synthesis, spectroscopic characterization and crystallographic behavior of a biologically relevant novel indole-fused heterocyclic compound - Experimental and theoretical (DFT) studies

NASA Astrophysics Data System (ADS)

Sharma, Sakshi; Brahmachari, Goutam; Banerjee, Bubun; Nurjamal, Khondekar; Kumar, Abhishek; Srivastava, Ambrish Kumar; Misra, Neeraj; Pandey, Sarvesh Kumar; Rajnikant; Gupta, Vivek K.

2016-08-01

The present communication deals with the eco-friendly synthesis, spectral properties and X-ray crystal structure of an indole derivative - Ethyl 2'-amino-3'-cyano-6'-methyl-5-nitro-2-oxospiro [indoline-3,4'-pyran]-5'-carboxylate. The title compound was synthesized in 87% yield. The crystal structure of the molecule is stabilized by intermolecular Nsbnd H … N, Nsbnd H … O and Csbnd H … π interactions. The molecule is organized in the crystal lattice forming sheet like structure. To interpret the experimental data, ab initio computations of the vibrational frequencies were carried out using the Gaussian 09 program followed by the full optimizations done using Density Functional Theory (DFT) at B3LYP/6-31 + G(d,p) level. The combined use of experiments and computations allowed a firm assignment of the majority of observed bands for the compound. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap were presented. The electronic and charge transfer properties have been explained on the basis of highest occupied molecular orbitals (HOMOs), lowest unoccupied molecular orbitals (LUMOs) and density of states (DOS). From the optimized geometry of the molecule, molecular electrostatic potential (MEP) distribution, frontier molecular orbitals (FMOs) of the title compound have been calculated in the ground state theoretically. The theoretical results showed good agreement with the experimental values. First hyperpolarizability values have been calculated to describe the nonlinear optical (NLO) property of the synthesized compound.

Global Mittag-Leffler stability and synchronization analysis of fractional-order quaternion-valued neural networks with linear threshold neurons.

PubMed

Yang, Xujun; Li, Chuandong; Song, Qiankun; Chen, Jiyang; Huang, Junjian

2018-05-04

This paper talks about the stability and synchronization problems of fractional-order quaternion-valued neural networks (FQVNNs) with linear threshold neurons. On account of the non-commutativity of quaternion multiplication resulting from Hamilton rules, the FQVNN models are separated into four real-valued neural network (RVNN) models. Consequently, the dynamic analysis of FQVNNs can be realized by investigating the real-valued ones. Based on the method of M-matrix, the existence and uniqueness of the equilibrium point of the FQVNNs are obtained without detailed proof. Afterwards, several sufficient criteria ensuring the global Mittag-Leffler stability for the unique equilibrium point of the FQVNNs are derived by applying the Lyapunov direct method, the theory of fractional differential equation, the theory of matrix eigenvalue, and some inequality techniques. In the meanwhile, global Mittag-Leffler synchronization for the drive-response models of the addressed FQVNNs are investigated explicitly. Finally, simulation examples are designed to verify the feasibility and availability of the theoretical results. Copyright © 2018 Elsevier Ltd. All rights reserved.

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.

Irreversibility inversions in two-dimensional turbulence

NASA Astrophysics Data System (ADS)

Bragg, Andrew D.; De Lillo, Filippo; Boffetta, Guido

2018-02-01

In this paper, we consider a recent theoretical prediction [Bragg et al., Phys. Fluids 28, 013305 (2016), 10.1063/1.4939694] that for inertial particles in two-dimensional (2D) turbulence, the nature of the irreversibility of the particle-pair dispersion inverts when the particle inertia exceeds a certain value. In particular, when the particle Stokes number, St , is below a certain value, the forward-in-time (FIT) dispersion should be faster than the backward-in-time (BIT) dispersion, but for St above this value, this should invert so that BIT becomes faster than FIT dispersion. This nontrivial behavior arises because of the competition between two physically distinct irreversibility mechanisms that operate in different regimes of St . In three-dimensional (3D) turbulence, both mechanisms act to produce faster BIT than FIT dispersion, but in 2D turbulence, the two mechanisms have opposite effects because of the flux of energy from the small to the large scales. We supplement the qualitative argument given by Bragg et al. [Phys. Fluids 28, 013305 (2016), 10.1063/1.4939694] by deriving quantitative predictions of this effect in the short time limit. We confirm the theoretical predictions using results of inertial particle dispersion in a direct numerical simulation of 2D turbulence. A more general finding of this analysis is that in turbulent flows with an inverse energy flux, inertial particles may yet exhibit a net downscale flux of kinetic energy because of their nonlocal-in-time dynamics.

Binding of urea and thiourea with a barbiturate derivative: experimental and theoretical approach.

PubMed

Dixit, Namrata; Shukla, P K; Mishra, P C; Mishra, Lallan; Roesky, Herbert W

2010-01-14

A barbiturate derivative [1,5-dihydro-5-[5-pyrimidine-2,4(1H,3H)-dionyl]-2H-chromeno[2,3-d] pyrimidine-2,4(3H)-dione)] (L1) possesses functionalities complementary to amide and thioamide. Hence its binding with urea and thiourea, is monitored using UV-vis and fluorescence titrations as well as isothermal titration calorimetry (ITC) study. Theoretical studies on hydrogen-bonded complexes of L1-urea and L1-thiourea in the gas phase, aqueous, and DMSO medium are carried out using density functional theory (DFT) at the B3LYP/6-31G** level. The theoretical calculations support the experimental results.

Effects of the target aspect ratio and intrinsic reactivity onto diffusive search in bounded domains

NASA Astrophysics Data System (ADS)

Grebenkov, Denis S.; Metzler, Ralf; Oshanin, Gleb

2017-10-01

We study the mean first passage time (MFPT) to a reaction event on a specific site in a cylindrical geometry—characteristic, for instance, for bacterial cells, with a concentric inner cylinder representing the nuclear region of the bacterial cell. A similar problem emerges in the description of a diffusive search by a transcription factor protein for a specific binding region on a single strand of DNA. We develop a unified theoretical approach to study the underlying boundary value problem which is based on a self-consistent approximation of the mixed boundary condition. Our approach permits us to derive explicit, novel, closed-form expressions for the MFPT valid for a generic setting with an arbitrary relation between the system parameters. We analyse this general result in the asymptotic limits appropriate for the above-mentioned biophysical problems. Our investigation reveals the crucial role of the target aspect ratio and of the intrinsic reactivity of the binding region, which were disregarded in previous studies. Theoretical predictions are confirmed by numerical simulations.

Quantifying Reinforcement Value and Demand for Psychoactive Substances in Humans

PubMed Central

Heinz, Adrienne J.; Lilje, Todd C.; Kassel, Jon D.; de Wit, Harriet

2013-01-01

Behavioral economics is an emerging cross-disciplinary field that is providing an exciting new contextual framework for researchers to study addictive processes. New initiatives to study addiction under a behavioral economic rubric have yielded variable terminology and differing methods and theoretical approaches that are consistent with the multidimensional nature of addiction. The present article is intended to provide an integrative overview of the behavioral economic nomenclature and to describe relevant theoretical models, principles and concepts. Additionally, we present measures derived from behavioral economic theories that quantify demand for substances and assess decision making processes surrounding substance use. The sensitivity of these measures to different contextual elements (e.g., drug use status, acute drug effects, deprivation) is also addressed. The review concludes with discussion of the validity of these approaches and their potential for clinical application and highlights areas that warrant further research. Overall, behavioral economics offers a compelling framework to help explicate complex addictive processes and it is likely to provide a translational platform for clinical intervention. PMID:23062106

Resonant spin tunneling in randomly oriented nanospheres of Mn 12 acetate

DOE PAGES

Lendínez, S.; Zarzuela, R.; Tejada, J.; ...

2015-01-06

We report measurements and theoretical analysis of resonant spin tunneling in randomly oriented nanospheres of a molecular magnet. Amorphous nanospheres of Mn₁₂ acetate have been fabricated and characterized by chemical, infrared, TEM, X-ray, and magnetic methods. Magnetic measurements have revealed sharp tunneling peaks in the field derivative of the magnetization that occur at the typical resonant field values for the Mn₁₂ acetate crystal in the field parallel to the easy axis.Theoretical analysis is provided that explains these observations. We argue that resonant spin tunneling in a molecular magnet can be established in a powder sample, without the need for amore » single crystal and without aligning the easy magnetization axes of the molecules. This is confirmed by re-analyzing the old data on a powdered sample of non-oriented micron-size crystals of Mn₁₂ acetate. In conclusion, our findings can greatly simplify the selection of candidates for quantum spin tunneling among newly synthesized molecular magnets.« less

Resonant spin tunneling in randomly oriented nanospheres of Mn 12 acetate

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

Lendínez, S.; Zarzuela, R.; Tejada, J.

We report measurements and theoretical analysis of resonant spin tunneling in randomly oriented nanospheres of a molecular magnet. Amorphous nanospheres of Mn₁₂ acetate have been fabricated and characterized by chemical, infrared, TEM, X-ray, and magnetic methods. Magnetic measurements have revealed sharp tunneling peaks in the field derivative of the magnetization that occur at the typical resonant field values for the Mn₁₂ acetate crystal in the field parallel to the easy axis.Theoretical analysis is provided that explains these observations. We argue that resonant spin tunneling in a molecular magnet can be established in a powder sample, without the need for amore » single crystal and without aligning the easy magnetization axes of the molecules. This is confirmed by re-analyzing the old data on a powdered sample of non-oriented micron-size crystals of Mn₁₂ acetate. In conclusion, our findings can greatly simplify the selection of candidates for quantum spin tunneling among newly synthesized molecular magnets.« less

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.

Relative emission-line strengths for the 146 and 63 micron transitions in O I and a comparison with far-infrared observations of photodissociation regions

NASA Astrophysics Data System (ADS)

Keenan, F. P.; Conlon, E. S.; Rubin, R. H.

1994-10-01

Theoretical O I density-sensitive emission-line ratios R = I(2s2)(2p4)(3P0)-((2s2)(2p4)(3P1))/I((2s2)(2p4)(3P1)-(2s2)(2p4)(3P2)) = I(146 micrometers)/I(63 micrometers) are presented for a range of temperatures (T = 100-10,000 K), neutral hydrogen densities (NH = 10-2 to 107/cu cm) and radiation fields (G0 = 1-106) applicable to both photodissociation regions (PDRs) and H II regions and the diffuse ionized medium (DIM). The observed values of R for several PDRs, measured from far-infrared spectra obtained with the Kuiper Airborne Observatory (KAO), imply hydrogen densities which are in good agreement with those determined using other methods. This provides observational support for the validity of the theoretical O I line ratios, and hence the atomic data used in their derivation.

Theoretical analysis of the structural phase transformation from B3 to B1 in BeO under high pressure

NASA Astrophysics Data System (ADS)

Jain, Arvind; Verma, Saligram; Nagarch, R. K.; Shah, S.; Kaurav, Netram

2018-05-01

We have performed the phase transformation and elastic properties of BeO at high pressure by formulating effective interionic interaction potential. The elastic constants, including the long-range Coulomb and van der Waals (vdW) interactions and the short-range repulsive interaction of up to second-neighbor ions within the Hafemeister and Flygare approach, are derived. Assuming that both the ions are polarizable, we employed the Slater-Kirkwood variational method to estimate the vdW coefficients, a structural phase transition (Pt) from ZnS structure (B3) to NaCl structure (B1) at 108 GPa has been predicted for BeO. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the theoretical data. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of ZnS type structure family.

Demonstration of a Novel Method for Measuring Mass-loss Rates for Massive Stars

NASA Astrophysics Data System (ADS)

Kobulnicky, Henry A.; Chick, William T.; Povich, Matthew S.

2018-03-01

The rate at which massive stars eject mass in stellar winds significantly influences their evolutionary path. Cosmic rates of nucleosynthesis, explosive stellar phenomena, and compact object genesis depend on this poorly known facet of stellar evolution. We employ an unexploited observational technique for measuring the mass-loss rates of O and early-B stars. Our approach, which has no adjustable parameters, uses the principle of pressure equilibrium between the stellar wind and the ambient interstellar medium for a high-velocity star generating an infrared bow shock nebula. Results for 20 bow-shock-generating stars show good agreement with two sets of theoretical predictions for O5–O9.5 main-sequence stars, yielding \\dot{M} = 1.3 × 10‑6 to 2 × 10‑9 {M}ȯ {yr}}-1. Although \\dot{M} values derived for this sample are smaller than theoretical expectations by a factor of about two, this discrepancy is greatly reduced compared to canonical mass-loss methods. Bow-shock-derived mass-loss rates are factors of 10 smaller than Hα-based measurements (uncorrected for clumping) for similar stellar types and are nearly an order of magnitude larger than P4+ and some other diagnostics based on UV absorption lines. Ambient interstellar densities of at least several cm‑3 appear to be required for formation of a prominent infrared bow shock nebula. Measurements of \\dot{M} for early-B stars are not yet compelling owing to the small number in our sample and the lack of clear theoretical predictions in the regime of lower stellar luminosities. These results may constitute a partial resolution of the extant “weak-wind problem” for late-O stars. The technique shows promise for determining mass-loss rates in the weak-wind regime.

A normative inference approach for optimal sample sizes in decisions from experience

PubMed Central

Ostwald, Dirk; Starke, Ludger; Hertwig, Ralph

2015-01-01

“Decisions from experience” (DFE) refers to a body of work that emerged in research on behavioral decision making over the last decade. One of the major experimental paradigms employed to study experience-based choice is the “sampling paradigm,” which serves as a model of decision making under limited knowledge about the statistical structure of the world. In this paradigm respondents are presented with two payoff distributions, which, in contrast to standard approaches in behavioral economics, are specified not in terms of explicit outcome-probability information, but by the opportunity to sample outcomes from each distribution without economic consequences. Participants are encouraged to explore the distributions until they feel confident enough to decide from which they would prefer to draw from in a final trial involving real monetary payoffs. One commonly employed measure to characterize the behavior of participants in the sampling paradigm is the sample size, that is, the number of outcome draws which participants choose to obtain from each distribution prior to terminating sampling. A natural question that arises in this context concerns the “optimal” sample size, which could be used as a normative benchmark to evaluate human sampling behavior in DFE. In this theoretical study, we relate the DFE sampling paradigm to the classical statistical decision theoretic literature and, under a probabilistic inference assumption, evaluate optimal sample sizes for DFE. In our treatment we go beyond analytically established results by showing how the classical statistical decision theoretic framework can be used to derive optimal sample sizes under arbitrary, but numerically evaluable, constraints. Finally, we critically evaluate the value of deriving optimal sample sizes under this framework as testable predictions for the experimental study of sampling behavior in DFE. PMID:26441720

Theoretical study of the kinetics of reactions of the monohalogenated methanes with atomic chlorine.

PubMed

Brudnik, Katarzyna; Twarda, Maria; Sarzyński, Dariusz; Jodkowski, Jerzy T

2013-04-01

Ab initio calculations at the G2 level were used in a theoretical description of the kinetics and mechanism of the hydrogen abstraction reactions from fluoro-, chloro- and bromomethane by chlorine atoms. The profiles of the potential energy surfaces show that mechanism of the reactions under investigation is complex and consists of two - in the case of CH3F+Cl - and of three elementary steps for CH3Cl+Cl and CH3Br+Cl. The heights of the energy barrier related to the H-abstraction are of 8-10 kJ mol(-1), the lowest value corresponds to CH3Cl+Cl and the highest one to CH3F+Cl. The rate constants were calculated using the theoretical method based on the RRKM theory and the simplified version of the statistical adiabatic channel model. The kinetic equations derived in this study[Formula: see text]and[Formula: see text]allow a description of the kinetics of the reactions under investigation in the temperature range of 200-3000 K. The kinetics of reactions of the entirely deuterated reactants were also included in the kinetic analysis. Results of ab initio calculations show that D-abstraction process is related with the energy barrier of 5 kJ mol(-1) higher than the H-abstraction from the corresponding non-deuterated reactant molecule. The derived analytical equations for the reactions, CD3X+Cl, CH2X+HCl and CD2X+DCl (X = F, Cl and Br) are a substantial supplement of the kinetic data necessary for the description and modeling of the processes of importance in the atmospheric chemistry.

Rocket Chamber Temperature Measurements by Microwave Techniques

DTIC Science & Technology

1974-07-01

acoustic oscillation inside a cylindrical end burner la theoretically derived and experimentally observed. It.« oscillation frequencies observed range...from 3.2 to 4.4 kHz, whereas the theoretic?! oscillation frequencies range from 2.98 to 5.13 kHz for various oscillation modes. Acoustic gain and...loss expressions are derived and applied to the rocket firings. The results show that for a atable system, the acoustic loss exceed« the acoustic

Derivation of the Freundlich Adsorption Isotherm from Kinetics

ERIC Educational Resources Information Center

Skopp, Joseph

2009-01-01

The Freundlich adsorption isotherm is a useful description of adsorption phenomena. It is frequently presented as an empirical equation with little theoretical basis. In fact, a variety of derivations exist. Here a new derivation is presented using the concepts of fractal reaction kinetics. This derivation provides an alternative basis for…

Different Topological Properties of EEG-Derived Networks Describe Working Memory Phases as Revealed by Graph Theoretical Analysis

PubMed Central

Toppi, Jlenia; Astolfi, Laura; Risetti, Monica; Anzolin, Alessandra; Kober, Silvia E.; Wood, Guilherme; Mattia, Donatella

2018-01-01

Several non-invasive imaging methods have contributed to shed light on the brain mechanisms underlying working memory (WM). The aim of the present study was to depict the topology of the relevant EEG-derived brain networks associated to distinct operations of WM function elicited by the Sternberg Item Recognition Task (SIRT) such as encoding, storage, and retrieval in healthy, middle age (46 ± 5 years) adults. High density EEG recordings were performed in 17 participants whilst attending a visual SIRT. Neural correlates of WM were assessed by means of a combination of EEG signal processing methods (i.e., time-varying connectivity estimation and graph theory), in order to extract synthetic descriptors of the complex networks underlying the encoding, storage, and retrieval phases of WM construct. The group analysis revealed that the encoding phase exhibited a significantly higher small-world topology of EEG networks with respect to storage and retrieval in all EEG frequency oscillations, thus indicating that during the encoding of items the global network organization could “optimally” promote the information flow between WM sub-networks. We also found that the magnitude of such configuration could predict subject behavioral performance when memory load increases as indicated by the negative correlation between Reaction Time and the local efficiency values estimated during the encoding in the alpha band in both 4 and 6 digits conditions. At the local scale, the values of the degree index which measures the degree of in- and out- information flow between scalp areas were found to specifically distinguish the hubs within the relevant sub-networks associated to each of the three different WM phases, according to the different role of the sub-network of regions in the different WM phases. Our findings indicate that the use of EEG-derived connectivity measures and their related topological indices might offer a reliable and yet affordable approach to monitor WM components and thus theoretically support the clinical assessment of cognitive functions in presence of WM decline/impairment, as it occurs after stroke. PMID:29379425

Ion specific effects: decoupling ion-ion and ion-water interactions

PubMed Central

Song, Jinsuk; Kang, Tae Hui; Kim, Mahn Won; Han, Songi

2015-01-01

Ion-specific effects in aqueous solution, known as the Hofmeister effect is prevalent in diverse systems ranging from pure ionic to complex protein solutions. The objective of this paper is to explicitly demonstrate how complex ion-ion and ion-water interactions manifest themselves in the Hofmeister effects, based on a series of recent experimental observation. These effects are not considered in the classical description of ion effects, such as the Deryaguin-Landau-Verwey-Overbeek (DLVO) theory that, likely for that reason, fail to describe the origin of the phenomenological Hofmeister effect. However, given that models considering the basic forces of electrostatic and van der Waals interactions can offer rationalization for the core experimental observations, a universal interaction model stands a chance to be developed. In this perspective, we separately derive the contribution from ion-ion electrostatic interaction and ion-water interaction from second harmonic generation (SHG) data at the air-ion solution interface, which yields an estimate of ion-water interactions in solution. Hofmeister ion effects observed on biological solutes in solution should be similarly influenced by contributions from ion-ion and ion-water interactions, where the same ion-water interaction parameters derived from SHG data at the air-ion solution interface could be applicable. A key experimental data set available from solution systems to probe ion-water interaction is the modulation of water diffusion dynamics near ions in bulk ion solution, as well as near biological liposome surfaces. It is obtained from Overhauser dynamic nuclear polarization (ODNP), a nuclear magnetic resonance (NMR) relaxometry technique. The surface water diffusivity is influenced by the contribution from ion-water interactions, both from localized surface charges and adsorbed ions, although the relative contribution of the former is larger on liposome surfaces. In this perspective, ion-water interaction energy values derived from experimental data for various ions are compared with theoretical values in the literature. Ultimately, quantifying ion-induced changes in surface energy for the purpose of developing valid theoretical models for ion-water interaction, will be critical to rationalizing the Hofmeister effect. PMID:25761273

Generalized Fisher matrices

NASA Astrophysics Data System (ADS)

Heavens, A. F.; Seikel, M.; Nord, B. D.; Aich, M.; Bouffanais, Y.; Bassett, B. A.; Hobson, M. P.

2014-12-01

The Fisher Information Matrix formalism (Fisher 1935) is extended to cases where the data are divided into two parts (X, Y), where the expectation value of Y depends on X according to some theoretical model, and X and Y both have errors with arbitrary covariance. In the simplest case, (X, Y) represent data pairs of abscissa and ordinate, in which case the analysis deals with the case of data pairs with errors in both coordinates, but X can be any measured quantities on which Y depends. The analysis applies for arbitrary covariance, provided all errors are Gaussian, and provided the errors in X are small, both in comparison with the scale over which the expected signal Y changes, and with the width of the prior distribution. This generalizes the Fisher Matrix approach, which normally only considers errors in the `ordinate' Y. In this work, we include errors in X by marginalizing over latent variables, effectively employing a Bayesian hierarchical model, and deriving the Fisher Matrix for this more general case. The methods here also extend to likelihood surfaces which are not Gaussian in the parameter space, and so techniques such as DALI (Derivative Approximation for Likelihoods) can be generalized straightforwardly to include arbitrary Gaussian data error covariances. For simple mock data and theoretical models, we compare to Markov Chain Monte Carlo experiments, illustrating the method with cosmological supernova data. We also include the new method in the FISHER4CAST software.

Adaptive Synchronization of Fractional Order Complex-Variable Dynamical Networks via Pinning Control

NASA Astrophysics Data System (ADS)

Ding, Da-Wei; Yan, Jie; Wang, Nian; Liang, Dong

2017-09-01

In this paper, the synchronization of fractional order complex-variable dynamical networks is studied using an adaptive pinning control strategy based on close center degree. Some effective criteria for global synchronization of fractional order complex-variable dynamical networks are derived based on the Lyapunov stability theory. From the theoretical analysis, one concludes that under appropriate conditions, the complex-variable dynamical networks can realize the global synchronization by using the proper adaptive pinning control method. Meanwhile, we succeed in solving the problem about how much coupling strength should be applied to ensure the synchronization of the fractional order complex networks. Therefore, compared with the existing results, the synchronization method in this paper is more general and convenient. This result extends the synchronization condition of the real-variable dynamical networks to the complex-valued field, which makes our research more practical. Finally, two simulation examples show that the derived theoretical results are valid and the proposed adaptive pinning method is effective. Supported by National Natural Science Foundation of China under Grant No. 61201227, National Natural Science Foundation of China Guangdong Joint Fund under Grant No. U1201255, the Natural Science Foundation of Anhui Province under Grant No. 1208085MF93, 211 Innovation Team of Anhui University under Grant Nos. KJTD007A and KJTD001B, and also supported by Chinese Scholarship Council

Theoretical Grounds for the Propagation of Uncertainties in Monte Carlo Particle Transport

NASA Astrophysics Data System (ADS)

Saracco, Paolo; Pia, Maria Grazia; Batic, Matej

2014-04-01

We introduce a theoretical framework for the calculation of uncertainties affecting observables produced by Monte Carlo particle transport, which derive from uncertainties in physical parameters input into simulation. The theoretical developments are complemented by a heuristic application, which illustrates the method of calculation in a streamlined simulation environment.

The crystallographic, spectroscopic and theoretical studies on (E)-2-(((4-chlorophenyl)imino)methyl)-5-(diethylamino)phenol and (E)-2-(((3-chlorophenyl)imino)methyl)-5-(diethylamino)phenol molecules

NASA Astrophysics Data System (ADS)

Demirtaş, Güneş; Dege, Necmi; Ağar, Erbil; Uzun, Sümeyye Gümüş

2018-01-01

Two new salicylideneaniline (SA) derivative compounds (E)-2-(((4-chlorophenyl)imino)methyl)-5-(diethylamino)phenol, compound (I), and (E)-2-(((3-chlorophenyl)imino)methyl)-5-(diethylamino)phenol, compound (II), have been synthesized and characterized by single crystal X-ray diffraction, IR spectroscopy, 1H NMR, 13C NMR and theoretical methods. Both of the compounds which are Schiff base derivatives are isomer of each other. While the compound (I) crystallizes in centrosymmetric monoclinic space group P 21/c, the compound (II) crystallizes in orthorhombic space group P 212121. The theoretical parameters of the molecules have been calculated by using Hartree-Fock (HF) and density functional theory (DFT/B3LYP) with 6-31G (d,p) basis set. These theoretical parameters have been compared with the experimental parameters obtained by XRD. The experimental geometries of the compounds have been superimposed with the theoretical geometries calculated by HF and DFT methods. Furthermore, the theoretical IR calculations, molecular electrostatic potential maps (MEP) and frontier molecular orbitals have been created for the compounds.

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

PubMed

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

2005-09-07

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

Theoretical and experimental prediction of the redox potentials of metallocene compounds

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Application of ANNs approach for wave-like and heat-like equations

NASA Astrophysics Data System (ADS)

Jafarian, Ahmad; Baleanu, Dumitru

2017-12-01

Artificial neural networks are data processing systems which originate from human brain tissue studies. The remarkable abilities of these networks help us to derive desired results from complicated raw data. In this study, we intend to duplicate an efficient iterative method to the numerical solution of two famous partial differential equations, namely the wave-like and heat-like problems. It should be noted that many physical phenomena such as coupling currents in a flat multi-strand two-layer super conducting cable, non-homogeneous elastic waves in soils and earthquake stresses, are described by initial-boundary value wave and heat partial differential equations with variable coefficients. To the numerical solution of these equations, a combination of the power series method and artificial neural networks approach, is used to seek an appropriate bivariate polynomial solution of the mentioned initial-boundary value problem. Finally, several computer simulations confirmed the theoretical results and demonstrating applicability of the method.

Temperature dependence of the elastic moduli and damping for polycrystalline LiF-22 pct CaF2 eutectic salt

NASA Technical Reports Server (NTRS)

Wolfenden, A.; Lastrapes, G.; Duggan, M. B.; Raj, S. V.

1991-01-01

Young's and shear moduli and damping were measured for as-cast polycrystalline LiF-(22 mol pct)CaF2 eutectic specimens as a function of temperature using the piezoelectric ultrasonic composite oscillator technique. The shear modulus decreased with increasing temperature from about 40 GPa at 295 K to about 30 GPa at 1000 K, while the Young modulus decreased from about 115 GPa at 295 K to about 35 GPa at 900 K. These values are compared with those derived from the rule of mixtures using elastic moduli data for LiF and CaF2 single crystals. It is shown that, while the shear modulus data agree reasonably well with the predicted trend, there is a large discrepancy between the theoretical calculations and the Young modulus values, where this disagreement increases with increasing temperature.

Acculturation, enculturation, and Asian American college students' mental health and attitudes toward seeking professional psychological help.

PubMed

Miller, Matthew J; Yang, Minji; Hui, Kayi; Choi, Na-Yeun; Lim, Robert H

2011-07-01

In the present study, we tested a theoretically and empirically derived partially indirect effects acculturation and enculturation model of Asian American college students' mental health and attitudes toward seeking professional psychological help. Latent variable path analysis with 296 self-identified Asian American college students supported the partially indirect effects model and demonstrated the ways in which behavioral acculturation, behavioral enculturation, values acculturation, values enculturation, and acculturation gap family conflict related to mental health and attitudes toward seeking professional psychological help directly and indirectly through acculturative stress. We also tested a generational status moderator hypothesis to determine whether differences in model-implied relationships emerged across U.S.- (n = 185) and foreign-born (n = 107) participants. Consistent with this hypothesis, statistically significant differences in structural coefficients emerged across generational status. Limitations, future directions for research, and counseling implications are discussed.

Analysis of Mathematical Modelling on Potentiometric Biosensors

PubMed Central

Mehala, N.; Rajendran, L.

2014-01-01

A mathematical model of potentiometric enzyme electrodes for a nonsteady condition has been developed. The model is based on the system of two coupled nonlinear time-dependent reaction diffusion equations for Michaelis-Menten formalism that describes the concentrations of substrate and product within the enzymatic layer. Analytical expressions for the concentration of substrate and product and the corresponding flux response have been derived for all values of parameters using the new homotopy perturbation method. Furthermore, the complex inversion formula is employed in this work to solve the boundary value problem. The analytical solutions obtained allow a full description of the response curves for only two kinetic parameters (unsaturation/saturation parameter and reaction/diffusion parameter). Theoretical descriptions are given for the two limiting cases (zero and first order kinetics) and relatively simple approaches for general cases are presented. All the analytical results are compared with simulation results using Scilab/Matlab program. The numerical results agree with the appropriate theories. PMID:25969765

Analysis of mathematical modelling on potentiometric biosensors.

PubMed

Mehala, N; Rajendran, L

2014-01-01

A mathematical model of potentiometric enzyme electrodes for a nonsteady condition has been developed. The model is based on the system of two coupled nonlinear time-dependent reaction diffusion equations for Michaelis-Menten formalism that describes the concentrations of substrate and product within the enzymatic layer. Analytical expressions for the concentration of substrate and product and the corresponding flux response have been derived for all values of parameters using the new homotopy perturbation method. Furthermore, the complex inversion formula is employed in this work to solve the boundary value problem. The analytical solutions obtained allow a full description of the response curves for only two kinetic parameters (unsaturation/saturation parameter and reaction/diffusion parameter). Theoretical descriptions are given for the two limiting cases (zero and first order kinetics) and relatively simple approaches for general cases are presented. All the analytical results are compared with simulation results using Scilab/Matlab program. The numerical results agree with the appropriate theories.

Analysis of a Segmented Annular Coplanar Capacitive Tilt Sensor with Increased Sensitivity.

PubMed

Guo, Jiahao; Hu, Pengcheng; Tan, Jiubin

2016-01-21

An investigation of a segmented annular coplanar capacitor is presented. We focus on its theoretical model, and a mathematical expression of the capacitance value is derived by solving a Laplace equation with Hankel transform. The finite element method is employed to verify the analytical result. Different control parameters are discussed, and each contribution to the capacitance value of the capacitor is obtained. On this basis, we analyze and optimize the structure parameters of a segmented coplanar capacitive tilt sensor, and three models with different positions of the electrode gap are fabricated and tested. The experimental result shows that the model (whose electrode-gap position is 10 mm from the electrode center) realizes a high sensitivity: 0.129 pF/° with a non-linearity of <0.4% FS (full scale of ± 40°). This finding offers plenty of opportunities for various measurement requirements in addition to achieving an optimized structure in practical design.

Not All Stars Are the Sun: Empirical Calibration of the Mixing Length for Metal-poor Stars Using One-dimensional Stellar Evolution Models

NASA Astrophysics Data System (ADS)

Joyce, M.; Chaboyer, B.

2018-03-01

Theoretical stellar evolution models are constructed and tailored to the best known, observationally derived characteristics of metal-poor ([Fe/H] ∼ ‑2.3) stars representing a range of evolutionary phases: subgiant HD 140283, globular cluster M92, and four single, main sequence stars with well-determined parallaxes: HIP 46120, HIP 54639, HIP 106924, and WOLF 1137. It is found that the use of a solar-calibrated value of the mixing length parameter α MLT in models of these objects is ineffective at reproducing their observed properties. Empirically calibrated values of α MLT are presented for each object, accounting for uncertainties in the input physics employed in the models. It is advocated that the implementation of an adaptive mixing length is necessary in order for stellar evolution models to maintain fidelity in the era of high-precision observations.

Pay attention to your manipulation checks! Reward impact on cardiac reactivity is moderated by task context.

PubMed

Richter, Michael

2010-05-01

Two experiments assessed the moderating impact of task context on the relationship between reward and cardiovascular response. Randomly assigned to the cells of a 2 (task context: reward vs. demand) x 2 (reward value: low vs. high) between-persons design, participants performed either a memory task with an unclear performance standard (Experiment 1) or a visual scanning task with an unfixed performance standard (Experiment 2). Before performing the task--where participants could earn either a low or a high reward--participants responded to questions about either task reward or task demand. In accordance with the theoretical predictions derived from Wright's (1996) integrative model, reactivity of pre-ejection period increased with reward value if participants had rated aspects of task reward before performing the task. If they had rated task demand, pre-ejection period did not differ as a function of reward. Copyright 2010 Elsevier B.V. All rights reserved.

Onset of η-nuclear binding in a pionless EFT approach

NASA Astrophysics Data System (ADS)

Barnea, N.; Bazak, B.; Friedman, E.; Gal, A.

2017-08-01

ηNNN and ηNNNN bound states are explored in stochastic variational method (SVM) calculations within a pionless effective field theory (EFT) approach at leading order. The theoretical input consists of regulated NN and NNN contact terms, and a regulated energy dependent ηN contact term derived from coupled-channel models of the N* (1535) nucleon resonance. A self consistency procedure is applied to deal with the energy dependence of the ηN subthreshold input, resulting in a weak dependence of the calculated η-nuclear binding energies on the EFT regulator. It is found, in terms of the ηN scattering length aηN, that the onset of binding η 3He requires a minimal value of ReaηN close to 1 fm, yielding then a few MeV η binding in η 4He. The onset of binding η 4He requires a lower value of ReaηN, but exceeding 0.7 fm.

Spectroscopic analysis of femtosecond laser plasma filament in air

NASA Astrophysics Data System (ADS)

Bernhardt, J.; Liu, W.; Théberge, F.; Xu, H. L.; Daigle, J. F.; Châteauneuf, M.; Dubois, J.; Chin, S. L.

2008-03-01

We report a spectroscopic analysis of a filament generated by a femtosecond laser pulse in air. In the filament spectra, the characteristic Stark broadened atomic oxygen triplet centered at 777.4 nm has been observed. The measured electron impact Stark broadening parameter of the triplet is larger than the theoretical value by Griem [H.R. Griem, Plasma Spectroscopy, McGraw Hill, New York, 1964] by a factor 6.7 . Using the experimental value 0.0166nm , the plasma densities derived from Stark broadening agree well with those most recently obtained from Théberge et al.'s measurement of the nitrogen fluorescence calibrated by longitudinal diffraction [F. Théberge, W. Liu, P.T. Simard, A. Becker, S. L. Chin, Phys. Rev. E 74 (2006) 036406]. However, the Stark broadening approach is much simpler and can be used to non-invasively measure the filament plasma density distribution in air under different propagation conditions.

3-D surface profilometry based on modulation measurement by applying wavelet transform method

NASA Astrophysics Data System (ADS)

Zhong, Min; Chen, Feng; Xiao, Chao; Wei, Yongchao

2017-01-01

A new analysis of 3-D surface profilometry based on modulation measurement technique by the application of Wavelet Transform method is proposed. As a tool excelling for its multi-resolution and localization in the time and frequency domains, Wavelet Transform method with good localized time-frequency analysis ability and effective de-noizing capacity can extract the modulation distribution more accurately than Fourier Transform method. Especially for the analysis of complex object, more details of the measured object can be well remained. In this paper, the theoretical derivation of Wavelet Transform method that obtains the modulation values from a captured fringe pattern is given. Both computer simulation and elementary experiment are used to show the validity of the proposed method by making a comparison with the results of Fourier Transform method. The results show that the Wavelet Transform method has a better performance than the Fourier Transform method in modulation values retrieval.

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…

Fighting for life: Religion and science in the work of fish and wildlife biologists

NASA Astrophysics Data System (ADS)

Geffen, Joel Phillip

Philosophers, historians, and sociologists of science have argued that it is impossible to separate fact from value. Even so, Americans generally demand that scientists be "objective." No bias is permitted in their work. Religious motivations in particular are widely considered anathema within the halls of science. My dissertation addresses both theoretical and practical aspects concerning objectivity in science through an examination of fish and wildlife biologists. I hypothesized that they use the language of objective science as a tool to convince others to protect habitats and species. Further, I claimed that this "rhetoric of science" is employed either consciously or unconsciously on behalf of personal values, and that religious and/or spiritual values figure significantly among these. Regarding the issue's practical applications, I argued in support of Susan Longino's assertion that while subjective influences exist in science, they do not necessarily indicate that objectivity has been sacrificed. My primary methodology is ethnographic. Thirty-five biologists working in the Pacific Northwest were interviewed during the course of summer 2001. Participant ages ranged from 23 to 78. Both genders were represented, as were various ethnic and cultural backgrounds, including Native American. I used a questionnaire to guide respondents through a consistent set of open-ended queries. I organized their answers under four categories: the true, the good, the beautiful, and the holy. The first three were borrowed from the theoretical writings of philosopher Immanuel Kant. The last came from Rudolf Otto's theological work. These categories provided an excellent analytical framework. I found that the great majority of fish and wildlife biologists strive for objectivity. However, they are also informed by powerful contextual values. These are derived from environmental ethics, aesthetic preferences pertaining to ecosystem appearance and function, and visceral experiences of connection with nature. These were blended into their practice of science to varying degrees. My hypothesis was affirmed. Science is not value-free, and nor can it be. Yet, contextual values do not necessarily undermine scientific objectivity.

An Improved Theoretical Aerodynamic Derivatives Computer Program for Sounding Rockets

NASA Technical Reports Server (NTRS)

Barrowman, J. S.; Fan, D. N.; Obosu, C. B.; Vira, N. R.; Yang, R. J.

1979-01-01

The paper outlines a Theoretical Aerodynamic Derivatives (TAD) computer program for computing the aerodynamics of sounding rockets. TAD outputs include normal force, pitching moment and rolling moment coefficient derivatives as well as center-of-pressure locations as a function of the flight Mach number. TAD is applicable to slender finned axisymmetric vehicles at small angles of attack in subsonic and supersonic flows. TAD improvement efforts include extending Mach number regions of applicability, improving accuracy, and replacement of some numerical integration algorithms with closed-form integrations. Key equations used in TAD are summarized and typical TAD outputs are illustrated for a second-stage Tomahawk configuration.

Approximate Theoretical Model for the Five Electronic States (Ω = 5/2, 3/2, 3/2, 1/2, 1/2) Arising from the Ground 3d9 Configuration in Nickel Halide Molecules and for Rotational Levels of the Two Ω = 1/2 States in that Manifold

NASA Astrophysics Data System (ADS)

Cheung, Allan S.-C.

2011-06-01

An effective Hamiltonian for a non-rotating diatomic molecule containing only crystal-field and spin-orbit operators has been set up to describe the energies of the five spin-orbit components that arise in the ground electronic configuration of the nickel monohalides. The model assumes that bonding in the nickel halides has the approximate form Ni+X-, with an electronic 3d9 configuration plus closed shells on the Ni+ moiety and a closed shell configuration on the X&- moiety. Least-squares fits of the observed five spin-orbit components of the three lowest electronic states in NiF and NiCl are then carried out in terms of the three crystal field parameters C0, C2, C4 and the spin-orbit coupling constant A. Following this, the usual effective Hamiltonian B(J-L-S)^2 for a rotating diatomic molecule is used to derive expressions for the unusually large Ω-type doubling parameter p in the two Ω = 1/2 states in the 3d9 manifold. These expressions show (for certain sign conventions) that the sum of the two p values should be -2B, but that their difference can vary between -10B and +10B. The theoretical magnitudes for p are in good agreement with the two observed p values for both NiF and NiCl, but the signs are not. The experimental signs can be brought into agreement with the theoretical signs by a fairly massive change in +/- parity assignments in the NiF and NiCl literature. The last part of the talk will focus on the theoretical and experimental implications of these parity changes.

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.

Iridium-Catalysed ortho-Directed Deuterium Labelling of Aromatic Esters--An Experimental and Theoretical Study on Directing Group Chemoselectivity.

PubMed

Devlin, Jennifer; Kerr, William J; Lindsay, David M; McCabe, Timothy J D; Reid, Marc; Tuttle, Tell

2015-06-25

Herein we report a combined experimental and theoretical study on the deuterium labelling of benzoate ester derivatives, utilizing our developed iridium N-heterocyclic carbene/phosphine catalysts. A range of benzoate esters were screened, including derivatives with electron-donating and -withdrawing groups in the para- position. The substrate scope, in terms of the alkoxy group, was studied and the nature of the catalyst counter-ion was shown to have a profound effect on the efficiency of isotope exchange. Finally, the observed chemoselectivity was rationalized by rate studies and theoretical calculations, and this insight was applied to the selective labelling of benzoate esters bearing a second directing group.

Statistics of spatial derivatives of velocity and pressure in turbulent channel flow

NASA Astrophysics Data System (ADS)

Vreman, A. W.; Kuerten, J. G. M.

2014-08-01

Statistical profiles of the first- and second-order spatial derivatives of velocity and pressure are reported for turbulent channel flow at Reτ = 590. The statistics were extracted from a high-resolution direct numerical simulation. To quantify the anisotropic behavior of fine-scale structures, the variances of the derivatives are compared with the theoretical values for isotropic turbulence. It is shown that appropriate combinations of first- and second-order velocity derivatives lead to (directional) viscous length scales without explicit occurrence of the viscosity in the definitions. To quantify the non-Gaussian and intermittent behavior of fine-scale structures, higher-order moments and probability density functions of spatial derivatives are reported. Absolute skewnesses and flatnesses of several spatial derivatives display high peaks in the near wall region. In the logarithmic and central regions of the channel flow, all first-order derivatives appear to be significantly more intermittent than in isotropic turbulence at the same Taylor Reynolds number. Since the nine variances of first-order velocity derivatives are the distinct elements of the turbulence dissipation, the budgets of these nine variances are shown, together with the budget of the turbulence dissipation. The comparison of the budgets in the near-wall region indicates that the normal derivative of the fluctuating streamwise velocity (∂u'/∂y) plays a more important role than other components of the fluctuating velocity gradient. The small-scale generation term formed by triple correlations of fluctuations of first-order velocity derivatives is analyzed. A typical mechanism of small-scale generation near the wall (around y+ = 1), the intensification of positive ∂u'/∂y by local strain fluctuation (compression in normal and stretching in spanwise direction), is illustrated and discussed.

Detection of the YORP effect in asteroid (161989) Cacus

NASA Astrophysics Data System (ADS)

Durech, Josef; Vokrouhlicky, David; Pravec, Petr; Hanus, Josef; Kusnirak, Peter; Hornoch, Kamil; Galad, Adrian; Masi, Gianluca

2016-10-01

The rotation state of small asteroids is affected by the thermal Yarkovsky-O'Keefe-Radzievski-Paddack (YORP) torque. The directly observable consequence of YORP is the secular change of the asteroid's rotational period in time. We carried out new photometric observations of asteroid (161989) Cacus during its apparitions in 2014-2016. Using the new lightcurves together with archived data going back to 1978, we were able to detect a tiny deviation from the constant-period rotation. This deviation caused an observable shift between the observed lightcurves and those predicted by the best constant-period model. We used the lightcurve inversion method to derive a shape/spin solution that fitted the data at best. We assumed that the rotation rate evolved linearly in time and derived the acceleration of the rotation rate dω/dt = (1.9 +/- 0.3) × 10-8 rad/day2. The accelerating model provides a significantly better fit than the constant-period model. By applying a thermophysical model on WISE thermal infrared data, we estimated the thermal inertia of the surface to Γ = 250-2000 J m-2 s-0.5 K-1 and the volume-equivalent diameter to 0.8-1.2 km (1σ intervals). The value of dω/dt derived from observations is in agreement with the theoretical value computed numerically from the lightcurve inversion shape model and its spin axis orientation. Cacus has become the sixth asteroid with YORP detection. Surprisingly, for all six cases the rotation rate accelerates.

Kinetics of 25-hydroperoxycholesterol formation during photo-oxidation of crystalline cholesterol.

PubMed

Medina-Meza, Ilce Gabriela; Rodriguez-Estrada, Maria Teresa; Lercker, Giovanni; Barnaba, Carlo; García, Hugo Sergio

2014-06-01

25-Hydroxycholesterol (25-OH), a side-chain product of cholesterol oxidation, has emerged as one of the important issues in food chemistry and biochemistry, because of its involvement in several human pathologies. This oxysterol is derived from both enzymatic and non-enzymatic pathways. However, the latter mechanism has been scarcely studied in either food or model systems. In this work, a kinetic model was developed to evaluate the formation of 25-OH and its precursor 25-hydroperoxycholesterol (25-OOH) during photo-oxidation of cholesterol for 28 days under fluorescent light. 25-OOH was estimated by an indirect method, using thin-layer chromatography coupled with gas chromatography-mass spectrometry. Peroxide value (POV) and cholesterol oxidation products (COPs) were determined. POV showed a hyperbolic behavior, typical of a crystalline system in which the availability of cholesterol is the limiting factor. Further reactions of hydroperoxides were followed; in particular, after photo-oxidation, 25-OOH (0.55 mg g(-1) ) and 25-OH (0.08 mg g(-1) ) were found in cholesterol, as well as seven other oxysterols, including 7-hydroxy and 5,6-epoxy derivatives. The application of kinetic models to the data showed good correlation with theoretical values, allowing derivation of the kinetic parameters for each oxidation route. The results of this work confirm that cholesterol in the crystalline state involves different oxidation patterns as compared to cholesterol in solution. Moreover, the numerical fit proved that hydroperoxidation is the rate-limiting step in 25-OH formation. © 2013 Society of Chemical Industry.

EFFECTIVE USE OF SEDIMENT QUALITY GUIDELINES: WHICH GUIDELINE IS RIGHT FOR ME?

EPA Science Inventory

A bewildering array of sediment quality guidelines have been developed, but fortunately they mostly fall into two families: empirically-derived and theoretically-derived. The empirically-derived guidelines use large data bases of concurrent sediment chemistry and biological effe...

The use of operant technology to measure behavioral priorities in captive animals.

PubMed

Cooper, J J; Mason, G J

2001-08-01

Addressing the behavioral priorities of captive animals and the development of practical, objective measures of the value of environmental resources is a principal objective of animal welfare science. In theory, consumer demand approaches derived from human microeconomics should provide valid measures of the value of environmental resources. In practice, however, a number of empirical and theoretical problems have rendered these measures difficult to interpret in studies with animals. A common approach has been to impose a cost on access to resources and to use time with each resource as a measure of consumption to construct demand curves. This can be recorded easily by automatic means, but in a number of studies, it has been found that animals compensate for increased cost of access with longer visit time. Furthermore, direct observation of the test animals' behavior has shown that resource interaction is more intense once the animals have overcome higher costs. As a consequence, measures based on time with the resource may underestimate resource consumption at higher access costs, and demand curves derived from these measures may not be a true reflection of the value of different resources. An alternative approach to demand curves is reservation price, which is the maximum price individual animals are prepared to pay to gain access to resources. In studies using this approach, farmed mink (Mustela vison) paid higher prices for food and swimming water than for resources such as tunnels, water bowls, pet toys, and empty compartments. This indicates that the mink placed a higher value on food and swimming water than on other resources.

Development and evaluation of consensus-based sediment effect concentrations for polychlorinated biphenyls

USGS Publications Warehouse

MacDonald, Donald D.; Dipinto, Lisa M.; Field, Jay; Ingersoll, Christopher G.; Long, Edward R.; Swartz, Richard C.

2000-01-01

Sediment-quality guidelines (SQGs) have been published for polychlorinated biphenyls (PCBs) using both empirical and theoretical approaches. Empirically based guidelines have been developed using the screening-level concentration, effects range, effects level, and apparent effects threshold approaches. Theoretically based guidelines have been developed using the equilibrium-partitioning approach. Empirically-based guidelines were classified into three general categories, in accordance with their original narrative intents, and used to develop three consensus-based sediment effect concentrations (SECs) for total PCBs (tPCBs), including a threshold effect concentration, a midrange effect concentration, and an extreme effect concentration. Consensus-based SECs were derived because they estimate the central tendency of the published SQGs and, thus, reconcile the guidance values that have been derived using various approaches. Initially, consensus-based SECs for tPCBs were developed separately for freshwater sediments and for marine and estuarine sediments. Because the respective SECs were statistically similar, the underlying SQGs were subsequently merged and used to formulate more generally applicable SECs. The three consensus-based SECs were then evaluated for reliability using matching sediment chemistry and toxicity data from field studies, dose-response data from spiked-sediment toxicity tests, and SQGs derived from the equilibrium-partitioning approach. The results of this evaluation demonstrated that the consensus-based SECs can accurately predict both the presence and absence of toxicity in field-collected sediments. Importantly, the incidence of toxicity increases incrementally with increasing concentrations of tPCBs. Moreover, the consensus-based SECs are comparable to the chronic toxicity thresholds that have been estimated from dose-response data and equilibrium-partitioning models. Therefore, consensus-based SECs provide a unifying synthesis of existing SQGs, reflect causal rather than correlative effects, and accurately predict sediment toxicity in PCB-contaminated sediments.

Synthesis, spectroscopic analyses, chemical reactivity and molecular docking study and anti-tubercular activity of pyrazine and condensed oxadiazole derivatives

NASA Astrophysics Data System (ADS)

Al-Tamimi, Abdul-Malek S.; Mary, Y. Sheena; Miniyar, Pankaj B.; Al-Wahaibi, Lamya H.; El-Emam, Ali A.; Armaković, Stevan; Armaković, Sanja J.

2018-07-01

The FT-IR spectral analysis and theoretical calculations of the wavenumbers of three oxadiazole derivatives, 2-(5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl)pyrazine (ORTHOPHPZ), 2-(5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl)pyrazine (METAPHPZ) and 2-(5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl)pyrazine (PARAPHPZ) were reported in the present work. The theoretically predicted values of polarizability give the nonlinear behaviour of the compounds. The frontier molecular orbital analysis show the chemical stability of the title compounds and the NBO analysis gives the interactions in the molecular systems. Understanding of reactivity of newly synthetiszed oxadiazole derivatives in this study has been achieved thanks to combination of density functional theory (DFT) calculations, molecular dynamics (MD) simulations and molecular docking procedures. New oxadiazole derivatives have also been characterized experimentally through FT-IR and NMR approaches, thanks to which detailed structural properties have been understood. Both global and local reactivity properties have been investigated by calculations of quantum molecular descriptors such as molecular electrostatic potential (MEP), local average ionization energy (ALIE), Fukui functions, bond dissociation energies for hydrogen abstraction (H-BDE), radial distribution functions and binding energies of ligand against selected protein. The first hyperpolarizabilities of ORTHOPHPZ, METAPHPZ and PARAPHPZ are respectively, 84.62, 94.71 and 184.10 times that of urea. The docked ligands form stable complexes with the receptor 1-phosphatidylinositol phosphodiesterase and the results suggest that these compounds can be developed as new anti-cancer drugs. The anti-TB activity of PM series against M. tuberculosis H37RV strain was performed by Middlebrooke 7H-9 method. The compounds, ORTHOPHPZ, METAPHPZ and PARAPHPZ were moderately active between 25 and 50 μg/ml concentration as compared with the standard anti-TB agents and the -log MIC activity was found in the range of 1.011-1.274 as compared with isoniazid (INH) (1.137) and pyrazinamide (PZA) (1.115) standard anti-TB agents.

Equation of state of U2Mo up-to Mbar pressure range: Ab-initio study

NASA Astrophysics Data System (ADS)

Mukherjee, D.; Sahoo, B. D.; Joshi, K. D.; Kaushik, T. C.

2018-04-01

Experimentally, U2Mo is known to exist in tetragonal structure at ambient conditions. In contrast to experimental reports, the past theoretical studies carried out in this material do not find this phase to be stable structure at zero pressure. In order to examine this discrepancy between experiment and theory, we have performed ab-initio electronic band structure calculations on this material. In our theoretical study, we have attempted to search for lowest enthalpy structure at ambient as well at high pressure up to 200 GPa, employing evolutionary structure search algorithm in conjunction with ab-inito method. Our investigations suggest that a hexagonal structure with space group symmetry P6/mmm is the lowest enthalpy structure not only at ambient pressure but also up to pressure range of ˜200 GPa. To further, substantiate the results of these static lattice calculations the elastic and lattice dynamical stability has also been analysed. The theoretical isotherm derived from these calculations has been utilized to determine the Hugoniot of this material. Various physical properties such as zero pressure equilibrium volume, bulk modulus and its pressure derivative has also been derived from theoretical isotherm.

Predicting phenolic acid absorption in Caco-2 cells: a theoretical permeability model and mechanistic study.

PubMed

Farrell, Tracy L; Poquet, Laure; Dew, Tristan P; Barber, Stuart; Williamson, Gary

2012-02-01

There is a considerable need to rationalize the membrane permeability and mechanism of transport for potential nutraceuticals. The aim of this investigation was to develop a theoretical permeability equation, based on a reported descriptive absorption model, enabling calculation of the transcellular component of absorption across Caco-2 monolayers. Published data for Caco-2 permeability of 30 drugs transported by the transcellular route were correlated with the descriptors 1-octanol/water distribution coefficient (log D, pH 7.4) and size, based on molecular mass. Nonlinear regression analysis was used to derive a set of model parameters a', β', and b' with an integrated molecular mass function. The new theoretical transcellular permeability (TTP) model obtained a good fit of the published data (R² = 0.93) and predicted reasonably well (R² = 0.86) the experimental apparent permeability coefficient (P(app)) for nine non-training set compounds reportedly transported by the transcellular route. For the first time, the TTP model was used to predict the absorption characteristics of six phenolic acids, and this original investigation was supported by in vitro Caco-2 cell mechanistic studies, which suggested that deviation of the P(app) value from the predicted transcellular permeability (P(app)(trans)) may be attributed to involvement of active uptake, efflux transporters, or paracellular flux.

Effect of scanning speed on continuous wave laser scribing of metal thin films: theory and experiment

NASA Astrophysics Data System (ADS)

Shahbazi, AmirHossein; Koohian, Ata; Madanipour, Khosro

2017-01-01

In this paper continuous wave laser scribing of the metal thin films have been investigated theoretically and experimentally. A formulation is presented based on parameters like beam power, spot size, scanning speed and fluence thresholds. The role of speed on the transient temperature and tracks width is studied numerically. By using two frameworks of pulsed laser ablation of thin films and laser printing on paper, the relation between ablation width and scanning speed has been derived. Furthermore, various speeds of the focused 450 nm continuous laser diode with an elliptical beam spot applied to a 290 nm copper thin film coated on glass, experimentally. The beam power was 150 mW after spatial filtering. By fitting the theoretical formulation to the experimental data, the threshold fluence and energy were obtained to be 13.2 J mm-2 and 414~μ J respectively. An anticipated theoretical parameter named equilibrium~border was verified experimentally. It shows that in the scribing of the 290 nm copper thin film, at a distance where the intensity reaches about 1/e of its maximum value, the absorbed fluence on the surface is equal to zero. Therefore the application of continuous laser in metal thin film ablation has different mechanism from pulsed laser drilling and beam scanning in printers.

Theoretical study of methyl hypofluorite (CH sub 3 OF) and related compounds

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

Curtiss, L.A.; Pople, J.A.

1991-12-01

The Gaussian-2 (G2) theoretical procedure, based on {ital ab} {ital initio} molecular orbital theory, is used to calculate the energies of CH{sub 3}OF, CH{sub 3}OF{sup +}, and related compounds. In this study we have found methyl hypofluorite to have a trans {ital C}{sub {ital s}} structure and to be stable with respect to loss of fluorine by 45.9 kcal/mol. The energies of fragmentation processes of methyl hypofluorite calculated from G2 theory are in agreement with those measured by Ruscic, Appelman, and Berkowitz (J. Chem. Phys. {bold 95}, XXX (1991)) and support their interpretation of the photoionization data. The theoretical enthalpymore » of formation {Delta}{ital H}{sup 0}{sub {ital f}0}(CH{sub 3}OF) of {minus}21.0 kcal/mol is in agreement with the experimental value ({ge}{minus}23.0{plus minus}0.7 kcal/mol) derived from the photoionization data. The ordering of the O--F bond strengths in the series of molecules OF, HOF, and CH{sub 3}OF is OF{gt}HOF{gt}CH{sub 3}OF and the C--O bond strength is 6--8 kcal/mol weaker in methyl hypofluorite than in methanol.« less

Theoretical and observational constraints on Tachyon Inflation

NASA Astrophysics Data System (ADS)

Barbosa-Cendejas, Nandinii; De-Santiago, Josue; German, Gabriel; Hidalgo, Juan Carlos; Rigel Mora-Luna, Refugio

2018-03-01

We constrain several models in Tachyonic Inflation derived from the large-N formalism by considering theoretical aspects as well as the latest observational data. On the theoretical side, we assess the field range of our models by means of the excursion of the equivalent canonical field. On the observational side, we employ BK14+PLANCK+BAO data to perform a parameter estimation analysis as well as a Bayesian model selection to distinguish the most favoured models among all four classes here presented. We observe that the original potential V propto sech(T) is strongly disfavoured by observations with respect to a reference model with flat priors on inflationary observables. This realisation of Tachyon inflation also presents a large field range which may demand further quantum corrections. We also provide examples of potentials derived from the polynomial and the perturbative classes which are both statistically favoured and theoretically acceptable.

Near optimum digital phase locked loops.

NASA Technical Reports Server (NTRS)

Polk, D. R.; Gupta, S. C.

1972-01-01

Near optimum digital phase locked loops are derived utilizing nonlinear estimation theory. Nonlinear approximations are employed to yield realizable loop structures. Baseband equivalent loop gains are derived which under high signal to noise ratio conditions may be calculated off-line. Additional simplifications are made which permit the application of the Kalman filter algorithms to determine the optimum loop filter. Performance is evaluated by a theoretical analysis and by simulation. Theoretical and simulated results are discussed and a comparison to analog results is made.

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…

Quantum field theory treatment of magnetic effects on a system of free electrons

NASA Astrophysics Data System (ADS)

Verzegnassi, C.; Germano, R.; Kurian, P.

2018-03-01

The effects of a magnetic field on the energy and on the spin of free electrons are computed in the theoretical framework of quantum field theory. In the case of a static moderate field and with relatively slow electrons, the derived formulae are particularly simple. A comparison with the approaches of classical physics and of quantum mechanics shows essential differences and important analogies. The relevance to the magnetic effects of the initial polarization components of the electron states and the possible existence of special values of these quantities are discussed in the final conclusions, which might be useful to explain recent experiments on quasi-free electrons in chiral systems in biology.

Centralized and decentralized global outer-synchronization of asymmetric recurrent time-varying neural network by data-sampling.

PubMed

Lu, Wenlian; Zheng, Ren; Chen, Tianping

2016-03-01

In this paper, we discuss outer-synchronization of the asymmetrically connected recurrent time-varying neural networks. By using both centralized and decentralized discretization data sampling principles, we derive several sufficient conditions based on three vector norms to guarantee that the difference of any two trajectories starting from different initial values of the neural network converges to zero. The lower bounds of the common time intervals between data samples in centralized and decentralized principles are proved to be positive, which guarantees exclusion of Zeno behavior. A numerical example is provided to illustrate the efficiency of the theoretical results. Copyright © 2015 Elsevier Ltd. All rights reserved.

Robust reflective ghost imaging against different partially polarized thermal light

NASA Astrophysics Data System (ADS)

Li, Hong-Guo; Wang, Yan; Zhang, Rui-Xue; Zhang, De-Jian; Liu, Hong-Chao; Li, Zong-Guo; Xiong, Jun

2018-03-01

We theoretically study the influence of degree of polarization (DOP) of thermal light on the contrast-to-noise ratio (CNR) of the reflective ghost imaging (RGI), which is a novel and indirect imaging modality. An expression for the CNR of RGI with partially polarized thermal light is carefully derived, which suggests a weak dependence of CNR on the DOP, especially when the ratio of the object size to the speckle size of thermal light has a large value. Different from conventional imaging approaches, our work reveals that RGI is much more robust against the DOP of the light source, which thereby has advantages in practical applications, such as remote sensing.

The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate

NASA Astrophysics Data System (ADS)

Czernek, Jiří; Pawlak, Tomasz; Potrzebowski, Marek J.; Brus, Jiří

2013-01-01

The 13C and 15N CPMAS SSNMR measurements were accompanied by the proper theoretical description of the solid-phase environment, as provided by the density functional theory in the pseudopotential plane-wave scheme, and employed in refining the atomic coordinates of the crystal structures of thiamine chloride hydrochloride and of its monohydrate. Thus, using the DFT functionals PBE, PW91 and RPBE, the SSNMR-consistent solid-phase structures of these compounds are derived from the geometrical optimization, which is followed by an assessment of the fits of the GIPAW-predicted values of the chemical shielding parameters to their experimental counterparts.

Oscillating-Flow Regenerator Test Rig: Hardware and Theory With Derived Correlations for Screens and Felts

NASA Technical Reports Server (NTRS)

Gedeon, D.; Wood, J. G.

1996-01-01

A number of wire mesh and metal felt test samples, with a range of porosities, yield generic correlations for friction factor, Nusselt number, enhanced axial conduction ratio, and overall heat flux ratio. This information is directed primarily toward stirling cycle regenerator modelers, but will be of use to anyone seeking to better model fluid flow through these porous materials. Behind these results lies an oscillating-flow test rig, which measures pumping dissipation and thermal energy transport in sample matrices, and several stages of data-reduction software, which correlate instantaneous values for the above dimensionless groups. Within the software, theoretical model reduces instantaneous quantifies from cycle-averaged measurables using standard parameter estimation techniques.

CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Fatigue life of metal treated by magnetic field

NASA Astrophysics Data System (ADS)

Liu, Zhao-Long; Hu, Hai-Yun; Fan, Tian-You; Xing, Xiu-San

2009-03-01

This paper investigates theoretically the influence of magnetization on fatigue life by using non-equilibrium statistical theory of fatigue fracture for metals. The fatigue microcrack growth rate is obtained from the dynamic equation of microcrack growth, where the influence of magnetization is described by an additional term in the potential energy of microcrack. The statistical value of fatigue life of metal under magnetic field is derived, which is expressed in terms of magnetic field and macrophysical as well as microphysical quantities. The fatigue life of AISI 4140 steel in static magnetic field from this theory is basically consistent with the experimental data.

Stochastic optimal control of ultradiffusion processes with application to dynamic portfolio management

NASA Astrophysics Data System (ADS)

Marcozzi, Michael D.

2008-12-01

We consider theoretical and approximation aspects of the stochastic optimal control of ultradiffusion processes in the context of a prototype model for the selling price of a European call option. Within a continuous-time framework, the dynamic management of a portfolio of assets is effected through continuous or point control, activation costs, and phase delay. The performance index is derived from the unique weak variational solution to the ultraparabolic Hamilton-Jacobi equation; the value function is the optimal realization of the performance index relative to all feasible portfolios. An approximation procedure based upon a temporal box scheme/finite element method is analyzed; numerical examples are presented in order to demonstrate the viability of the approach.

Low-frequency quadrupole impedance of undulators and wigglers

DOE PAGES

Blednykh, A.; Bassi, G.; Hidaka, Y.; ...

2016-10-25

An analytical expression of the low-frequency quadrupole impedance for undulators and wigglers is derived and benchmarked against beam-based impedance measurements done at the 3 GeV NSLS-II storage ring. The adopted theoretical model, valid for an arbitrary number of electromagnetic layers with parallel geometry, allows to calculate the quadrupole impedance for arbitrary values of the magnetic permeability μ r. Here, in the comparison of the analytical results with the measurements for variable magnet gaps, two limit cases of the permeability have been studied: the case of perfect magnets (μ r → ∞), and the case in which the magnets are fullymore » saturated (μ r = 1).« less

The deuteron-radius puzzle is alive: A new analysis of nuclear structure uncertainties

NASA Astrophysics Data System (ADS)

Hernandez, O. J.; Ekström, A.; Nevo Dinur, N.; Ji, C.; Bacca, S.; Barnea, N.

2018-03-01

To shed light on the deuteron radius puzzle we analyze the theoretical uncertainties of the nuclear structure corrections to the Lamb shift in muonic deuterium. We find that the discrepancy between the calculated two-photon exchange correction and the corresponding experimentally inferred value by Pohl et al. [1] remain. The present result is consistent with our previous estimate, although the discrepancy is reduced from 2.6 σ to about 2 σ. The error analysis includes statistic as well as systematic uncertainties stemming from the use of nucleon-nucleon interactions derived from chiral effective field theory at various orders. We therefore conclude that nuclear theory uncertainty is more likely not the source of the discrepancy.

Higgs boson couplings to bottom quarks: two-loop supersymmetry-QCD corrections.

PubMed

Noth, David; Spira, Michael

2008-10-31

We present two-loop supersymmetry (SUSY) QCD corrections to the effective bottom Yukawa couplings within the minimal supersymmetric extension of the standard model (MSSM). The effective Yukawa couplings include the resummation of the nondecoupling corrections Deltam_{b} for large values of tanbeta. We have derived the two-loop SUSY-QCD corrections to the leading SUSY-QCD and top-quark-induced SUSY-electroweak contributions to Deltam_{b}. The scale dependence of the resummed Yukawa couplings is reduced from O(10%) to the percent level. These results reduce the theoretical uncertainties of the MSSM Higgs branching ratios to the accuracy which can be achieved at a future linear e;{+}e;{-} collider.

Nonlinear elastic response of strong solids: First-principles calculations of the third-order elastic constants of diamond

DOE PAGES

Hmiel, A.; Winey, J. M.; Gupta, Y. M.; ...

2016-05-23

Accurate theoretical calculations of the nonlinear elastic response of strong solids (e.g., diamond) constitute a fundamental and important scientific need for understanding the response of such materials and for exploring the potential synthesis and design of novel solids. However, without corresponding experimental data, it is difficult to select between predictions from different theoretical methods. Recently the complete set of third-order elastic constants (TOECs) for diamond was determined experimentally, and the validity of various theoretical approaches to calculate the same may now be assessed. We report on the use of density functional theory (DFT) methods to calculate the six third-order elasticmore » constants of diamond. Two different approaches based on homogeneous deformations were used: (1) an energy-strain fitting approach using a prescribed set of deformations, and (2) a longitudinal stress-strain fitting approach using uniaxial compressive strains along the [100], [110], and [111] directions, together with calculated pressure derivatives of the second-order elastic constants. The latter approach provides a direct comparison to the experimental results. The TOECs calculated using the energy-strain approach differ significantly from the measured TOECs. In contrast, calculations using the longitudinal stress-uniaxial strain approach show good agreement with the measured TOECs and match the experimental values significantly better than the TOECs reported in previous theoretical studies. Lastly, our results on diamond have demonstrated that, with proper analysis procedures, first-principles calculations can indeed be used to accurately calculate the TOECs of strong solids.« less

Bed material agglomeration during fluidized bed combustion. Technical progress report, 1 July, 1993--30 September, 1993

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

Brown, R.C.; Dawson, M.R.; Noble, S.D.

Agglomerates formed in laboratory coal combustion tests were analyzed to determine the chemical and mineral reactions which lead to the cohesion of bed particles. Combustion tests were conducted at 75, 90, 100, and 120% theoretical air values. The test at 75% theoretical air resulted in the formation of bed agglomerates within 30 minutes. Agglomerates which formed at the lower theoretical air values were compared to unagglomerated bed samples by X-ray diffraction analyses. Polished thin sections of the agglomerates were made for optical and scanning electron microscopy. The results of these analyses indicate there were, in a broad sense, two typesmore » of mineralogic reactions which lead to the cohesion of bed particles in the agglomerates. One mechanism of cohesion resulted from the melting of bed particles to form a viscous material which bridged other bed particles. Based on the chemical composition of the glass (which resulted from the melt), this material was probably derived from aluminosilicate minerals in the sand bed or from clays within the coal. Because of the high iron content in these glasses (4 to 5 wt%), it is likely that iron pyrites in the coal were involved in fluxing reactions. In addition, MgO appears to be relatively high in the glasses. It is suspected that Ca-Mg carbonates (dolomite) from the bed sand are also involved in mineralogic reactions with the aluminosilicate melt. The second type of mineralogic reaction appears to be a reaction involving calcium and magnesium with other bed particles and with the aluminosilicate melt to form new mineral phases. Although the composition of these phases is somewhat variable, some resemble single-chain silicates or pyroxenes.« less

Analysis of the Precision of Variable Flip Angle T1 Mapping with Emphasis on the Noise Propagated from RF Transmit Field Maps.

PubMed

Lee, Yoojin; Callaghan, Martina F; Nagy, Zoltan

2017-01-01

In magnetic resonance imaging, precise measurements of longitudinal relaxation time ( T 1 ) is crucial to acquire useful information that is applicable to numerous clinical and neuroscience applications. In this work, we investigated the precision of T 1 relaxation time as measured using the variable flip angle method with emphasis on the noise propagated from radiofrequency transmit field ([Formula: see text]) measurements. The analytical solution for T 1 precision was derived by standard error propagation methods incorporating the noise from the three input sources: two spoiled gradient echo (SPGR) images and a [Formula: see text] map. Repeated in vivo experiments were performed to estimate the total variance in T 1 maps and we compared these experimentally obtained values with the theoretical predictions to validate the established theoretical framework. Both the analytical and experimental results showed that variance in the [Formula: see text] map propagated comparable noise levels into the T 1 maps as either of the two SPGR images. Improving precision of the [Formula: see text] measurements significantly reduced the variance in the estimated T 1 map. The variance estimated from the repeatedly measured in vivo T 1 maps agreed well with the theoretically-calculated variance in T 1 estimates, thus validating the analytical framework for realistic in vivo experiments. We concluded that for T 1 mapping experiments, the error propagated from the [Formula: see text] map must be considered. Optimizing the SPGR signals while neglecting to improve the precision of the [Formula: see text] map may result in grossly overestimating the precision of the estimated T 1 values.

Post sunset behavior of the 6300 A atomic oxygen airglow emission

NASA Technical Reports Server (NTRS)

Smith, R. E.

1976-01-01

A theoretical model of the 6300 A OI airglow emission was developed based on the assumptions that both the charged and neutral portions of the Earth's upper atmosphere are in steady state conditions of diffusive equilibrium. Intensities of 6300 A OI emission line were calculated using electron density true height profiles from a standard C-4 ionosonde and exospheric temperatures derived from Fabry-Perot interferometer measurements of the Doppler broadened 6300 A emission line shape as inputs to the model. Reaction rate coefficient values, production mechanism efficiencies, solar radiation fluxes, absorption cross sections, and models of the neutral atmosphere were varied parametrically to establish a set of acceptable inputs which will consistently predict 6300 A emission intensities that closely agree with intensities observed during the post-sunset twilight period by an airglow observatory consisting of a Fabry-Perot interferometer and a turret photometer. Emission intensities that can only result from the dissociative recombination of molecular oxygen ions were observed during the latter portion of the observational period. Theoretical calculations indicate that contamination of the 6300 A OI emission should be on the order of or less than 3 percent; however, these results are very sensitive to the wavelengths of the individual lines and their intensities relative to the 6300 A OI intensity. This combination of a model atmosphere, production mechanism efficiencies, and quenching coefficient values was used when the dissociative photoexcitation and direct impact excitation processes were contributing to the intensity to establish best estimates of solar radiation fluxes in the Schumann--Runge continuum and associated absorption cross sections. Results show that the Jacchia 1971 model of the upper atmosphere combined with the Ackerman recommended solar radiation fluxes and associated absorption cross sections produces theoretically calculated intensities that more closely agree with the observed intensities than all the other combinations.

Kinetic magnetic-field effect involving the small biologically relevant inorganic radicals NO and O2(·-).

PubMed

Karogodina, Tatiana Y; Dranov, Igor G; Sergeeva, Svetlana V; Stass, Dmitry V; Steiner, Ulrich E

2011-06-20

Oxidation of dihydrorhodamine 123 (DHR) to rhodamine 123 (RH) by oxoperoxonitrite (ONOO(-)), formed through recombination of NO and O(2)(·-) radicals resulting from thermal decomposition of 3-morpholinosydnonimine (SIN-1) in buffered aerated aqueous solution at pH 7.6, represents a kinetic model system of the reactivity of NO and O(2)(·-) in biochemical systems. A magnetic-field effect (MFE) on the yield of RH detected in this system is explored in the full range of fields between 0 and 18 T. It is found to increase in a nearly linear fashion up to a value of 5.5±1.6 % at 18 T and 23 °C (3.1±0.7 % at 40 °C). A theoretical framework to analyze the MFE in terms of the magnetic-field-enhanced recombination rate constant k(rec) of NO and O(2)(·-) due to magnetic mixing of T(0) and S spin states of the radical pair by the Δg mechanism is developed, including estimation of magnetic properties (g tensor and spin relaxation times) of NO and O(2)(·-) in aqueous solution, and calculation of the MFE on k(rec) using the theoretical formalism of Gorelik at al. The factor with which the MFE on k(rec) is translated to the MFE on the yield of ONOO(-) and RH is derived for various kinetic scenarios representing possible sink channels for NO and O(2)(·-). With reasonable assumptions for the values of some unknown kinetic parameters, the theoretical predictions account well for the observed MFE. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fixing extensions to general relativity in the nonlinear regime

NASA Astrophysics Data System (ADS)

Cayuso, Juan; Ortiz, Néstor; Lehner, Luis

2017-10-01

The question of what gravitational theory could supersede General Relativity has been central in theoretical physics for decades. Many disparate alternatives have been proposed motivated by cosmology, quantum gravity and phenomenological angles, and have been subjected to tests derived from cosmological, solar system and pulsar observations typically restricted to linearized regimes. Gravitational waves from compact binaries provide new opportunities to probe these theories in the strongly gravitating/highly dynamical regimes. To this end however, a reliable understanding of the dynamics in such a regime is required. Unfortunately, most of these theories fail to define well posed initial value problems, which prevents at face value from meeting such challenge. In this work, we introduce a consistent program able to remedy this situation. This program is inspired in the approach to "fixing" viscous relativistic hydrodynamics introduced by Israel and Stewart in the late 70's. We illustrate how to implement this approach to control undesirable effects of higher order derivatives in gravity theories and argue how the modified system still captures the true dynamics of the putative underlying theories in 3 +1 dimensions. We sketch the implementation of this idea in a couple of effective theories of gravity, one in the context of Noncommutative Geometry, and one in the context of Chern-Simons modified General Relativity.

Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: A path to ambipolar organic-based materials?

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

Sancho-García, J. C., E-mail: jc.sancho@ua.es; Pérez-Jiménez, A. J., E-mail: aj.perez@ua.es

2014-10-07

We have carefully investigated the structural and electronic properties of coronene and some of its fluorinated and chlorinated derivatives, including full periphery substitution, as well as the preferred orientation of the non-covalent dimer structures subsequently formed. We have paid particular attention to a set of methodological details, to first obtain single-molecule magnitudes as accurately as possible, including next the use of modern dispersion-corrected methods to tackle the corresponding non-covalently bound dimers. Generally speaking, this class of compounds is expected to self-assembly in neighboring π-stacks with dimer stabilization energies ranging from –20 to –30 kcal mol{sup −1} at close distances around 3.0–3.3more » Å. Then, in a further step, we have also calculated hole and electron transfer rates of some suitable candidates for ambipolar materials, and corresponding charge mobility values, which are known to critically depend on the supramolecular organization of the samples. For coronene and per-fluorinated coronene, we have found high values for their hopping rates, although slightly smaller for the latter due to an increase (decrease) of the reorganization energies (electronic couplings)« less

Estimating the own-price elasticity of demand for irrigation water in the Musi catchment of India

NASA Astrophysics Data System (ADS)

Davidson, Brian; Hellegers, Petra

2011-10-01

SummaryAs irrigation water is an input into a production process, its demand must be 'derived'. According to theory, a derived demand schedule should be downward sloping and dependent on the outputs produced from it, the prices of other inputs and the price of the water itself. Problems arise when an attempt is made to estimate the demand for irrigation water and the resulting own-price elasticity of demand, as the uses to which water is put are spatially, temporarily and geographically diverse. Because water is not generally freely traded, what normally passes for an estimate of the own-price elasticity of demand for irrigation water is usually a well argued assumption or an estimate that is derived from a simulation model of a hypothesized producer. Such approaches tend to provide an inadequate explanation of what is an extremely complex and important relationship. An adequate explanation of the relationship between the price and the quantity demanded of water should be one that not only accords with the theoretical expectations, but also accounts for the diversity of products produced from water (which includes the management practices of farmers), the seasons in which it is used and over the region within which it is used. The objective in this article is to present a method of estimating the demand curve for irrigation water. The method uses actual field data which is collated using the Residual Method to determine the value of the marginal product of water deployed over a wide range of crops, seasons and regions. These values of the marginal products, all which must lie of the input demand schedule for water, are then ordered from the highest value to the lowest. Then, the amount of irrigation water used for each product, in each season and in each region is cumulatively summed over the range of uses according to the order of the values of the marginal products. This data, once ordered, is then used to econometrically estimate the demand schedule from which the own-price elasticity of demand for irrigation water can be derived. To illustrate the method, the values of the marginal product of water deployed in the Musi catchment in India are used to determine an own-price elasticity of demand for irrigation water which has some positive value to producers of approximately -0.64. For water that is most highly valued, the elasticity was found to be highly elastic at -2.12, while less valued water used in agriculture was far more inelastic at -0.44. Finally, for almost 36% of water deployed in the catchment the elasticity was logically determined to be perfectly elastic.

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.

A variational data assimilation system for the range dependent acoustic model using the representer method: Theoretical derivations.

PubMed

Ngodock, Hans; Carrier, Matthew; Fabre, Josette; Zingarelli, Robert; Souopgui, Innocent

2017-07-01

This study presents the theoretical framework for variational data assimilation of acoustic pressure observations into an acoustic propagation model, namely, the range dependent acoustic model (RAM). RAM uses the split-step Padé algorithm to solve the parabolic equation. The assimilation consists of minimizing a weighted least squares cost function that includes discrepancies between the model solution and the observations. The minimization process, which uses the principle of variations, requires the derivation of the tangent linear and adjoint models of the RAM. The mathematical derivations are presented here, and, for the sake of brevity, a companion study presents the numerical implementation and results from the assimilation simulated acoustic pressure observations.

Deepening the Topology of the Translocator Protein Binding Site by Novel N,N-Dialkyl-2-arylindol-3-ylglyoxylamides.

PubMed

Barresi, Elisabetta; Bruno, Agostino; Taliani, Sabrina; Cosconati, Sandro; Da Pozzo, Eleonora; Salerno, Silvia; Simorini, Francesca; Daniele, Simona; Giacomelli, Chiara; Marini, Anna Maria; La Motta, Concettina; Marinelli, Luciana; Cosimelli, Barbara; Novellino, Ettore; Greco, Giovanni; Da Settimo, Federico; Martini, Claudia

2015-08-13

As a continuation of our studies on 2-phenylindol-3-ylglyoxylamides as potent and selective translocator protein (TSPO) ligands, two subsets of novel derivatives, featuring hydrophilic group (OH, NH2, COOH) at the para-position of the pendent 2-phenyl ring (8-16) or different 2-aryl moieties, namely, 3-thienyl, p-biphenyl, 2-naphthyl (23-35), were synthesized and biologically evaluated, some of them showing Ki values in the subnanomolar range and the 2-naphthyl group performance being the best. The resulting SARs confirmed the key role played by interactions taking place between ligands and the lipophilic L1 pocket of the TSPO binding site. Docking simulations were performed on the most potent compound of the present series (29) exploiting the recently available 3D structures of TSPO bound to its standard ligand (PK11195). Our theoretical model was fully consistent with SARs of the newly investigated as well of the previously reported 2-phenylindol-3-ylglyoxylamide derivatives.

Experimental validation of clock synchronization algorithms

NASA Technical Reports Server (NTRS)

Palumbo, Daniel L.; Graham, R. Lynn

1992-01-01

The objective of this work is to validate mathematically derived clock synchronization theories and their associated algorithms through experiment. Two theories are considered, the Interactive Convergence Clock Synchronization Algorithm and the Midpoint Algorithm. Special clock circuitry was designed and built so that several operating conditions and failure modes (including malicious failures) could be tested. Both theories are shown to predict conservative upper bounds (i.e., measured values of clock skew were always less than the theory prediction). Insight gained during experimentation led to alternative derivations of the theories. These new theories accurately predict the behavior of the clock system. It is found that a 100 percent penalty is paid to tolerate worst-case failures. It is also shown that under optimal conditions (with minimum error and no failures) the clock skew can be as much as three clock ticks. Clock skew grows to six clock ticks when failures are present. Finally, it is concluded that one cannot rely solely on test procedures or theoretical analysis to predict worst-case conditions.

The dynamic-response characteristics of a 35 degree swept-wing airplane as determined from flight measurements

NASA Technical Reports Server (NTRS)

Triplett, William C; Brown, Stuart C; Smith, G Allan

1955-01-01

The longitudinal and lateral-directional dynamic-response characteristics of a 35 degree swept-wing fighter-type airplane determined from flight measurements are presented and compared with predictions based on theoretical studies and wind-tunnel data. Flights were made at an altitude of 35,000 feet covering the Mach number range of 0.50 to 1.04. A limited amount of lateral-directional data were also obtained at 10,000 feet. The flight consisted essentially of recording transient responses to pilot-applied pulsed motions of each of the three primary control surfaces. These transient data were converted into frequency-response form by means of the Fourier transformation and compared with predicted responses calculated from the basic equations. Experimentally determined transfer functions were used for the evaluation of the stability derivatives that have the greatest effect on the dynamic response of the airplane. The values of these derivatives, in most cases, agreed favorably with predictions over the Mach number range of the test.

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

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

Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K., E-mail: prafullaj@yahoo.com

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in themore » dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.« less

Influence of particle velocity on the conductivity of dusty plasma

NASA Astrophysics Data System (ADS)

Xu, C. M.; Chen, Y. Y.; Yu, R. J.; Zhang, Y. Y.

2018-06-01

Conductivity is a popular branch of dusty plasma research. In this paper, on the basis of considering the influence of charged particles' (electrons and ions) flow velocity, the conductivity of dusty plasma is derived and studied. Firstly, the charging currents are deduced on considering the influence of flow velocity, and the theoretical results manifest that it increases with the increase of flow velocity. Secondly, both the real and imaginary parts of the conductivity are derived, based on which, the dependence of conductivity on the flow velocity is discussed. In further, it is found that both the real and imaginary parts have a turning point. Finally, a ratio defined as charged particles' flow velocity to thermal velocity is proposed to analyze the dependence of the conductivity on the velocities. The involved results reveal that both the real and imaginary parts of the conductivity have a turning point in their dependence on the ratio, but the specific ratio value is different.

Open clusters in the Kepler field. II. NGC 6866

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

Janes, Kenneth; Hoq, Sadia; Barnes, Sydney A.

We have developed a maximum-likelihood procedure to fit theoretical isochrones to the observed cluster color-magnitude diagrams of NGC 6866, an open cluster in the Kepler spacecraft field of view. The Markov chain Monte Carlo algorithm permits exploration of the entire parameter space of a set of isochrones to find both the best solution and the statistical uncertainties. For clusters in the age range of NGC 6866 with few, if any, red giant members, a purely photometric determination of the cluster properties is not well-constrained. Nevertheless, based on our UBVRI photometry alone, we have derived the distance, reddening, age, and metallicitymore » of the cluster and established estimates for the binary nature and membership probability of individual stars. We derive the following values for the cluster properties: (m – M) {sub V} = 10.98 ± 0.24, E(B – V) = 0.16 ± 0.04 (so the distance = 1250 pc), age =705 ± 170 Myr, and Z = 0.014 ± 0.005.« less

Fabrication and Sintering Behavior of Er:SrF₂ Transparent Ceramics using Chemically Derived Powder.

PubMed

Liu, Jun; Liu, Peng; Wang, Jun; Xu, Xiaodong; Li, Dongzhen; Zhang, Jian; Nie, Xinming

2018-03-22

In this paper, we report the fabrication of high-quality 5 at. % Er 3+ ions doped SrF₂ transparent ceramics, the potential candidate materials for a mid-infrared laser-gain medium by hot-pressing at 700 °C for 40 h using a chemically-derived powder. The phase structure, densification, and microstructure evolution of the Er:SrF₂ ceramics were systematically investigated. In addition, the grain growth kinetic mechanism of Er:SrF₂ was clarified. The results showed lattice diffusion to be the grain growth mechanism in the Er:SrF₂ transparent ceramic of which highest in-line transmittance reached 92% at 2000 nm, i.e., very close to the theoretical transmittance value of SrF₂ single crystal. Furthermore, the emission spectra showed that the strongest emission band was located at 2735 nm. This means that it is possible to achieve a laser output of approximately 2.7 μm in the 5 at. % Er 3+ ions doped SrF₂ transparent ceramics.

High bioethanol titre from Manihot glaziovii through fed-batch simultaneous saccharification and fermentation in Automatic Gas Potential Test System.

PubMed

Moshi, Anselm P; Crespo, Carla F; Badshah, Malik; Hosea, Kenneth M M; Mshandete, Anthony Manoni; Mattiasson, Bo

2014-03-01

A process for the production of high bioethanol titre was established through fed-batch and simultaneous saccharification and fermentation (FB-SSF) of wild, non-edible cassava Manihot glaziovii. FB-SSF allowed fermentation of up to 390g/L of starch-derived glucose achieving high bioethanol concentration of up to 190g/L (24% v/v) with yields of around 94% of the theoretical value. The wild cassava M. glaziovii starch is hydrolysable with a low dosage of amylolytic enzymes (0.1-0.15% v/w, Termamyl® and AMG®). The Automatic Gas Potential Test System (AMPTS) was adapted to yeast ethanol fermentation and demonstrated to be an accurate, reliable and flexible device for studying the kinetics of yeast in SSF and FB-SSF. The bioethanol derived stoichiometrically from the CO2 registered in the AMPTS software correlated positively with samples analysed by HPLC (R(2)=0.99). Copyright © 2013 Elsevier Ltd. All rights reserved.

Steam explosion treatment for ethanol production from branches pruned from pear trees by simultaneous saccharification and fermentation.

PubMed

Sasaki, Chizuru; Okumura, Ryosuke; Asada, Chikako; Nakamura, Yoshitoshi

2014-01-01

This study investigated the production of ethanol from unutilized branches pruned from pear trees by steam explosion pretreatment. Steam pressures of 25, 35, and 45 atm were applied for 5 min, followed by enzymatic saccharification of the extracted residues with cellulase (Cellic CTec2). High glucose recoveries, of 93.3, 99.7, and 87.1%, of the total sugar derived from the cellulose were obtained from water- and methanol-extracted residues after steam explosion at 25, 35, and 45 tm, respectively. These values corresponded to 34.9, 34.3, and 27.1 g of glucose per 100 g of dry steam-exploded branches. Simultaneous saccharification and fermentation experiments were done on water-extracted residues and water- and methanol-extracted residues by Kluyveromyces marxianus NBRC 1777. An overall highest theoretical ethanol yield of 76% of the total sugar derived from cellulose was achieved when 100 g/L of water- and methanol-washed residues from 35 atm-exploded pear branches was used as substrate.

Growth kinetics of Chlorococcum humicola - A potential feedstock for biomass with biofuel properties.

PubMed

Thomas, Jibu; Jayachithra, E V

2015-11-01

Economically viable production facilities for microalgae depend on the optimization of growth parameters with regard to nutrient requirements. Using microalgae to treat industrial effluents containing heavy metals presents an alternative to the current practice of using physical and chemical methods. Present work focuses on the statistical optimization of growth of Chlorococcum humicola to ascertain the maximum production of biomass. Plackett Burman design was carried out to screen the significant variables influencing biomass production. Further, Response Surface Methodology was employed to optimize the effect of inoculum, light intensity and pH on net biomass yield. Optimum conditions for maximum biomass yield were identified to be inoculum at 15%, light intensity to be 1500lx and pH 8.5. Theoretical and predicted values were in agreement and thus the model was found to be significant. Gas chromatography analyses of the FAME derivatives showed a high percentage of saturated fatty acids thereby confirming the biofuel properties of the oil derived from algal biomass. Copyright © 2015 Elsevier Inc. All rights reserved.

Limits of detection and decision. Part 3

NASA Astrophysics Data System (ADS)

Voigtman, E.

2008-02-01

It has been shown that the MARLAP (Multi-Agency Radiological Laboratory Analytical Protocols) for estimating the Currie detection limit, which is based on 'critical values of the non-centrality parameter of the non-central t distribution', is intrinsically biased, even if no calibration curve or regression is used. This completed the refutation of the method, begun in Part 2. With the field cleared of obstructions, the true theory underlying Currie's limits of decision, detection and quantification, as they apply in a simple linear chemical measurement system (CMS) having heteroscedastic, Gaussian measurement noise and using weighted least squares (WLS) processing, was then derived. Extensive Monte Carlo simulations were performed, on 900 million independent calibration curves, for linear, "hockey stick" and quadratic noise precision models (NPMs). With errorless NPM parameters, all the simulation results were found to be in excellent agreement with the derived theoretical expressions. Even with as much as 30% noise on all of the relevant NPM parameters, the worst absolute errors in rates of false positives and false negatives, was only 0.3%.

Sol-gel derived antireflective structures for applications in silicon solar cells

NASA Astrophysics Data System (ADS)

Karasiński, Paweł; Skolik, Marcin

2016-12-01

This work presents theoretical and experimental results of antireflective coatings (ARCs) obtained for applications in silicon solar cells. ARCs were derived from sol-gel process and dip-coated using silica (SiO2) and titania (TiO2). Theoretical results were obtained using 2×2 transfer matrix calculation method. Technological process of SiO2 and TiO2 thin film fabrication as well as measurement techniques are described in this paper. Strong correlation between theoretical and experimental data is demonstrated. It is shown, that weighted average reflection from a substrate can be reduced ten times with the use of SiO2/TiO2/Si double layer ARCs, when compared to a bare silica substrate.

Exploring the distinction between experimental resonant modes and theoretical eigenmodes: from vibrating plates to laser cavities.

PubMed

Tuan, P H; Wen, C P; Yu, Y T; Liang, H C; Huang, K F; Chen, Y F

2014-02-01

Experimentally resonant modes are commonly presumed to correspond to eigenmodes in the same bounded domain. However, the one-to-one correspondence between theoretical eigenmodes and experimental observations is never reached. Theoretically, eigenmodes in numerous classical and quantum systems are the solutions of the homogeneous Helmholtz equation, whereas resonant modes should be solved from the inhomogeneous Helmholtz equation. In the present paper we employ the eigenmode expansion method to derive the wave functions for manifesting the distinction between eigenmodes and resonant modes. The derived wave functions are successfully used to reconstruct a variety of experimental results including Chladni figures generated from the vibrating plate, resonant patterns excited from microwave cavities, and lasing modes emitted from the vertical cavity.

Anomalous Diffusion Measured by a Twice-Refocused Spin Echo Pulse Sequence: Analysis Using Fractional Order Calculus

PubMed Central

2011-01-01

Purpose To theoretically develop and experimentally validate a formulism based on a fractional order calculus (FC) diffusion model to characterize anomalous diffusion in brain tissues measured with a twice-refocused spin-echo (TRSE) pulse sequence. Materials and Methods The FC diffusion model is the fractional order generalization of the Bloch-Torrey equation. Using this model, an analytical expression was derived to describe the diffusion-induced signal attenuation in a TRSE pulse sequence. To experimentally validate this expression, a set of diffusion-weighted (DW) images was acquired at 3 Tesla from healthy human brains using a TRSE sequence with twelve b-values ranging from 0 to 2,600 s/mm2. For comparison, DW images were also acquired using a Stejskal-Tanner diffusion gradient in a single-shot spin-echo echo planar sequence. For both datasets, a Levenberg-Marquardt fitting algorithm was used to extract three parameters: diffusion coefficient D, fractional order derivative in space β, and a spatial parameter μ (in units of μm). Using adjusted R-squared values and standard deviations, D, β and μ values and the goodness-of-fit in three specific regions of interest (ROI) in white matter, gray matter, and cerebrospinal fluid were evaluated for each of the two datasets. In addition, spatially resolved parametric maps were assessed qualitatively. Results The analytical expression for the TRSE sequence, derived from the FC diffusion model, accurately characterized the diffusion-induced signal loss in brain tissues at high b-values. In the selected ROIs, the goodness-of-fit and standard deviations for the TRSE dataset were comparable with the results obtained from the Stejskal-Tanner dataset, demonstrating the robustness of the FC model across multiple data acquisition strategies. Qualitatively, the D, β, and μ maps from the TRSE dataset exhibited fewer artifacts, reflecting the improved immunity to eddy currents. Conclusion The diffusion-induced signal attenuation in a TRSE pulse sequence can be described by an FC diffusion model at high b-values. This model performs equally well for data acquired from the human brain tissues with a TRSE pulse sequence or a conventional Stejskal-Tanner sequence. PMID:21509877

Anomalous diffusion measured by a twice-refocused spin echo pulse sequence: analysis using fractional order calculus.

PubMed

Gao, Qing; Srinivasan, Girish; Magin, Richard L; Zhou, Xiaohong Joe

2011-05-01

To theoretically develop and experimentally validate a formulism based on a fractional order calculus (FC) diffusion model to characterize anomalous diffusion in brain tissues measured with a twice-refocused spin-echo (TRSE) pulse sequence. The FC diffusion model is the fractional order generalization of the Bloch-Torrey equation. Using this model, an analytical expression was derived to describe the diffusion-induced signal attenuation in a TRSE pulse sequence. To experimentally validate this expression, a set of diffusion-weighted (DW) images was acquired at 3 Tesla from healthy human brains using a TRSE sequence with twelve b-values ranging from 0 to 2600 s/mm(2). For comparison, DW images were also acquired using a Stejskal-Tanner diffusion gradient in a single-shot spin-echo echo planar sequence. For both datasets, a Levenberg-Marquardt fitting algorithm was used to extract three parameters: diffusion coefficient D, fractional order derivative in space β, and a spatial parameter μ (in units of μm). Using adjusted R-squared values and standard deviations, D, β, and μ values and the goodness-of-fit in three specific regions of interest (ROIs) in white matter, gray matter, and cerebrospinal fluid, respectively, were evaluated for each of the two datasets. In addition, spatially resolved parametric maps were assessed qualitatively. The analytical expression for the TRSE sequence, derived from the FC diffusion model, accurately characterized the diffusion-induced signal loss in brain tissues at high b-values. In the selected ROIs, the goodness-of-fit and standard deviations for the TRSE dataset were comparable with the results obtained from the Stejskal-Tanner dataset, demonstrating the robustness of the FC model across multiple data acquisition strategies. Qualitatively, the D, β, and μ maps from the TRSE dataset exhibited fewer artifacts, reflecting the improved immunity to eddy currents. The diffusion-induced signal attenuation in a TRSE pulse sequence can be described by an FC diffusion model at high b-values. This model performs equally well for data acquired from the human brain tissues with a TRSE pulse sequence or a conventional Stejskal-Tanner sequence. Copyright © 2011 Wiley-Liss, Inc.

QTAIM charge-charge flux-dipole flux interpretation of electronegativity and potential models of the fluorochloromethane mean dipole moment derivatives.

PubMed

Silva, Arnaldo F; da Silva, João V; Haiduke, R L A; Bruns, Roy E

2011-11-17

Infrared fundamental vibrational intensities and quantum theory atoms in molecules (QTAIM) charge-charge flux-dipole flux (CCFDF) contributions to the polar tensors of the fluorochloromethanes have been calculated at the QCISD/cc-pVTZ level. A root-mean-square error of 20.0 km mol(-1) has been found compared to an experimental error estimate of 14.4 and 21.1 km mol(-1) for MP2/6-311++G(3d,3p) results. The errors in the QCISD polar tensor elements and mean dipole moment derivatives are 0.059 e when compared with the experimental values. Both theoretical levels provide results showing that the dynamical charge and dipole fluxes provide significant contributions to the mean dipole moment derivatives and tend to be of opposite signs canceling one another. Although the experimental mean dipole moment derivative values suggest that all the fluorochloromethane molecules have electronic structures consistent with a simple electronegativity model with transferable atomic charges for their terminal atoms, the QTAIM/CCFDF models confirm this only for the fluoromethanes. Whereas the fluorine atom does not suffer a saturation effect in its capacity to drain electronic charge from carbon atoms that are attached to other fluorine and chlorine atoms, the zero flux electronic charge of the chlorine atom depends on the number and kind of the other substituent atoms. Both the QTAIM carbon charges (r = 0.990) and mean dipole moment derivatives (r = 0.996) are found to obey Siegbahn's potential model for carbon 1s electron ionization energies at the QCISD/cc-pVTZ level. The latter is a consequence of the carbon mean derivatives obeying the electronegativity model and not necessarily to their similarities with atomic charges. Atomic dipole contributions to the neighboring atom electrostatic potentials of the fluorochloromethanes are found to be of comparable size to the atomic charge contributions and increase the accuracy of Siegbahn's model for the QTAIM charge model results. Substitution effects of the hydrogen, fluorine, and chlorine atoms on the charge and dipole flux QTAIM contributions are found to be additive for the mean dipole derivatives of the fluorochloromethanes.

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.

Spectroscopic sampling of the left side of long-TE spin echoes: a free lunch?

PubMed

Mulkern, Robert V; Balasubramanian, Mukund

2018-04-01

Use of spectroscopically-acquired spin echoes typically involves Fourier transformation of the right side of the echo while largely neglecting the left side. For sufficiently long echo times, the left side may have enough spectral resolution to offer some utility. Since the acquisition of this side is "free", we deemed it worthy of attention and investigated the spectral properties and information content of this data. Theoretical expressions for left- and right-side spectra were derived assuming Lorentzian frequency distributions. For left-side spectra, three regimes were identified based upon the relative magnitudes of reversible and irreversible transverse relaxation rates, R 2 ' and R 2 , respectively. Point-resolved spectroscopy (PRESS) data from muscle, fat deposit and bone marrow were acquired at 1.5 T to test aspects of the theoretical expressions. For muscle water or methylene marrow resonances, left-side signals were substantially or moderately larger than right-side signals but were similar in magnitude for muscle choline and creatine resonances. Left- versus right-side spectral-peak amplitude ratios depend sensitively on the relative values of R 2 and R 2 ' , which can be estimated given this ratio and a right-side linewidth measurement. Left-side spectra can be used to augment signal-to-noise and to estimate spectral R 2 and R 2 ' values under some circumstances.

Soap bubbles in analytical chemistry. Conductometric determination of sub-parts per million levels of sulfur dioxide with a soap bubble.

PubMed

Kanyanee, Tinakorn; Borst, Walter L; Jakmunee, Jaroon; Grudpan, Kate; Li, Jianzhong; Dasgupta, Purnendu K

2006-04-15

Soap bubbles provide a fascinating tool that is little used analytically. With a very low liquid volume to surface area ratio, a soap bubble can potentially provide a very useful interface for preconcentration where mass transfer to an interfacial surface is important. Here we use an automated system to create bubbles of uniform size and film thickness. We utilize purified Triton-X 100, a nonionic surfactant, to make soap bubbles. We use such bubbles as a gas-sampling interface. Incorporating hydrogen peroxide into the bubble provides a system where electrical conductance increases as the bubble is exposed to low concentrations of sulfur dioxide gas. We theoretically derive the conductance of a hollow conducting spherical thin film with spherical cap electrodes. We measure the film thickness by incorporating a dye in the bubble making solution and laser transmission photometry and find that it agrees well with the geometrically computed thickness. With the conductance of the bubble-making soap solution being measured by conventional methods, we show that the measured values of the bubble conductance with known bubble and electrode dimensions closely correspond to the theoretically computed value. Finally, we demonstrate that sub-ppm levels of SO(2) can readily be detected by the conductivity change of a hydrogen peroxide-doped soap bubble, measured in situ, when the gas flows around the bubble.

Coherent evolution of parahydrogen induced polarisation using laser pump, NMR probe spectroscopy: Theoretical framework and experimental observation.

PubMed

Halse, Meghan E; Procacci, Barbara; Henshaw, Sarah-Louise; Perutz, Robin N; Duckett, Simon B

2017-05-01

We recently reported a pump-probe method that uses a single laser pulse to introduce parahydrogen (p-H 2 ) into a metal dihydride complex and then follows the time-evolution of the p-H 2 -derived nuclear spin states by NMR. We present here a theoretical framework to describe the oscillatory behaviour of the resultant hyperpolarised NMR signals using a product operator formalism. We consider the cases where the p-H 2 -derived protons form part of an AX, AXY, AXYZ or AA'XX' spin system in the product molecule. We use this framework to predict the patterns for 2D pump-probe NMR spectra, where the indirect dimension represents the evolution during the pump-probe delay and the positions of the cross-peaks depend on the difference in chemical shift of the p-H 2 -derived protons and the difference in their couplings to other nuclei. The evolution of the NMR signals of the p-H 2 -derived protons, as well as the transfer of hyperpolarisation to other NMR-active nuclei in the product, is described. The theoretical framework is tested experimentally for a set of ruthenium dihydride complexes representing the different spin systems. Theoretical predictions and experimental results agree to within experimental error for all features of the hyperpolarised 1 H and 31 P pump-probe NMR spectra. Thus we establish the laser pump, NMR probe approach as a robust way to directly observe and quantitatively analyse the coherent evolution of p-H 2 -derived spin order over micro-to-millisecond timescales. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

Estimating Aquifer Properties Using Sinusoidal Pumping Tests

NASA Astrophysics Data System (ADS)

Rasmussen, T. C.; Haborak, K. G.; Young, M. H.

2001-12-01

We develop the theoretical and applied framework for using sinusoidal pumping tests to estimate aquifer properties for confined, leaky, and partially penetrating conditions. The framework 1) derives analytical solutions for three boundary conditions suitable for many practical applications, 2) validates the analytical solutions against a finite element model, 3) establishes a protocol for conducting sinusoidal pumping tests, and 4) estimates aquifer hydraulic parameters based on the analytical solutions. The analytical solutions to sinusoidal stimuli in radial coordinates are derived for boundary value problems that are analogous to the Theis (1935) confined aquifer solution, the Hantush and Jacob (1955) leaky aquifer solution, and the Hantush (1964) partially penetrated confined aquifer solution. The analytical solutions compare favorably to a finite-element solution of a simulated flow domain, except in the region immediately adjacent to the pumping well where the implicit assumption of zero borehole radius is violated. The procedure is demonstrated in one unconfined and two confined aquifer units near the General Separations Area at the Savannah River Site, a federal nuclear facility located in South Carolina. Aquifer hydraulic parameters estimated using this framework provide independent confirmation of parameters obtained from conventional aquifer tests. The sinusoidal approach also resulted in the elimination of investigation-derived wastes.

Influence of non-ideal performance of lasers on displacement precision in single-grating heterodyne interferometry

NASA Astrophysics Data System (ADS)

Wang, Guochao; Xie, Xuedong; Yan, Shuhua

2010-10-01

Principle of the dual-wavelength single grating nanometer displacement measuring system, with a long range, high precision, and good stability, is presented. As a result of the nano-level high-precision displacement measurement, the error caused by a variety of adverse factors must be taken into account. In this paper, errors, due to the non-ideal performance of the dual-frequency laser, including linear error caused by wavelength instability and non-linear error caused by elliptic polarization of the laser, are mainly discussed and analyzed. On the basis of theoretical modeling, the corresponding error formulas are derived as well. Through simulation, the limit value of linear error caused by wavelength instability is 2nm, and on the assumption that 0.85 x T = , 1 Ty = of the polarizing beam splitter(PBS), the limit values of nonlinear-error caused by elliptic polarization are 1.49nm, 2.99nm, 4.49nm while the non-orthogonal angle is selected correspondingly at 1°, 2°, 3° respectively. The law of the error change is analyzed based on different values of Tx and Ty .

Extreme value statistics and finite-size scaling at the ecological extinction/laminar-turbulence transition

NASA Astrophysics Data System (ADS)

Shih, Hong-Yan; Goldenfeld, Nigel

Experiments on transitional turbulence in pipe flow seem to show that turbulence is a transient metastable state since the measured mean lifetime of turbulence puffs does not diverge asymptotically at a critical Reynolds number. Yet measurements reveal that the lifetime scales with Reynolds number in a super-exponential way reminiscent of extreme value statistics, and simulations and experiments in Couette and channel flow exhibit directed percolation type scaling phenomena near a well-defined transition. This universality class arises from the interplay between small-scale turbulence and a large-scale collective zonal flow, which exhibit predator-prey behavior. Why is asymptotically divergent behavior not observed? Using directed percolation and a stochastic individual level model of predator-prey dynamics related to transitional turbulence, we investigate the relation between extreme value statistics and power law critical behavior, and show that the paradox is resolved by carefully defining what is measured in the experiments. We theoretically derive the super-exponential scaling law, and using finite-size scaling, show how the same data can give both super-exponential behavior and power-law critical scaling.

Parent Stars of Extrasolar Planets. VII. New Abundance Analyses of 30 Systems

NASA Astrophysics Data System (ADS)

Laws, Chris; Gonzalez, Guillermo; Walker, Kyle M.; Tyagi, Sudhi; Dodsworth, Jeremey; Snider, Keely; Suntzeff, Nicholas B.

2003-05-01

The results of new spectroscopic analyses of 30 stars with giant planet and/or brown dwarf companions are presented. Values for Teff and [Fe/H] are used in conjunction with Hipparcos data and Padua isochrones to derive masses, ages, and theoretical surface gravities. These new data are combined with spectroscopic and photometric metallicity estimates of other stars harboring planets and published samples of F, G, and K dwarfs to compare several subsets of planet bearing stars with similarly well-constrained control groups. The distribution of [Fe/H] values continues the trend uncovered in previous studies in that stars hosting planetary companions have a higher mean value than otherwise similar nearby stars. We also investigate the relationship between stellar mass and the presence of giant planets, and we find statistically marginal but suggestive evidence of a decrease in the incidence of radial velocity companions orbiting relatively less massive stars. If confirmed with larger samples, this would represent a critical constraint to both planetary formation models, as well as to estimates of the distribution of planetary systems in our Galaxy.

A Lagrange multiplier and Hopfield-type barrier function method for the traveling salesman problem.

PubMed

Dang, Chuangyin; Xu, Lei

2002-02-01

A Lagrange multiplier and Hopfield-type barrier function method is proposed for approximating a solution of the traveling salesman problem. The method is derived from applications of Lagrange multipliers and a Hopfield-type barrier function and attempts to produce a solution of high quality by generating a minimum point of a barrier problem for a sequence of descending values of the barrier parameter. For any given value of the barrier parameter, the method searches for a minimum point of the barrier problem in a feasible descent direction, which has a desired property that lower and upper bounds on variables are always satisfied automatically if the step length is a number between zero and one. At each iteration, the feasible descent direction is found by updating Lagrange multipliers with a globally convergent iterative procedure. For any given value of the barrier parameter, the method converges to a stationary point of the barrier problem without any condition on the objective function. Theoretical and numerical results show that the method seems more effective and efficient than the softassign algorithm.

High-speed detection of DNA translocation in nanopipettes

NASA Astrophysics Data System (ADS)

Fraccari, Raquel L.; Ciccarella, Pietro; Bahrami, Azadeh; Carminati, Marco; Ferrari, Giorgio; Albrecht, Tim

2016-03-01

We present a high-speed electrical detection scheme based on a custom-designed CMOS amplifier which allows the analysis of DNA translocation in glass nanopipettes on a microsecond timescale. Translocation of different DNA lengths in KCl electrolyte provides a scaling factor of the DNA translocation time equal to p = 1.22, which is different from values observed previously with nanopipettes in LiCl electrolyte or with nanopores. Based on a theoretical model involving electrophoresis, hydrodynamics and surface friction, we show that the experimentally observed range of p-values may be the result of, or at least be affected by DNA adsorption and friction between the DNA and the substrate surface.We present a high-speed electrical detection scheme based on a custom-designed CMOS amplifier which allows the analysis of DNA translocation in glass nanopipettes on a microsecond timescale. Translocation of different DNA lengths in KCl electrolyte provides a scaling factor of the DNA translocation time equal to p = 1.22, which is different from values observed previously with nanopipettes in LiCl electrolyte or with nanopores. Based on a theoretical model involving electrophoresis, hydrodynamics and surface friction, we show that the experimentally observed range of p-values may be the result of, or at least be affected by DNA adsorption and friction between the DNA and the substrate surface. Electronic supplementary information (ESI) available: Gel electrophoresis confirming lengths and purity of DNA samples, comparison between Axopatch 200B and custom-built setup, comprehensive low-noise amplifier characterization, representative I-V curves of nanopipettes used, typical scatter plots of τ vs. peak amplitude for the four LDNA's used, table of most probable τ values, a comparison between different fitting models for the DNA translocation time distribution, further details on the stochastic numerical simulation of the scaling statistics and the derivation of the extended model for the length dependence of τ. See DOI: 10.1039/c5nr08634e

Testing Einstein's gravity and dark energy with growth of matter perturbations: Indications for new physics?

NASA Astrophysics Data System (ADS)

Basilakos, Spyros; Nesseris, Savvas

2016-12-01

The growth index of matter fluctuations is computed for ten distinct accelerating cosmological models and confronted by the latest growth-rate data via a two-step process. First, we implement a joint statistical analysis in order to place constraints on the free parameters of all models using solely background data. Second, using the observed growth rate of clustering from various galaxy surveys we test the performance of the current cosmological models at the perturbation level while either marginalizing over σ8 or having it as a free parameter. As a result, we find that at a statistical level, i.e., after considering the best-fit χ2 or the value of the Akaike information criterion, most models are in very good agreement with the growth-rate data and are practically indistinguishable from Λ CDM . However, when we also consider the internal consistency of the models by comparing the theoretically predicted values of (γ0,γ1), i.e., the value of the growth index γ (z ) and its derivative today, with the best-fit ones, we find that the predictions of three out of ten dark energy models are in mild tension with the best-fit ones when σ8 is marginalized over. When σ8 is free we find that most models are not only in mild tension, but also predict low values for σ8. This could be attributed to either a systematic problem with the growth-rate data or the emergence of new physics at low redshifts, with the latter possibly being related to the well-known issue of the lack of power at small scales. Finally, by utilizing mock data based on an large synoptic survey telescope-like survey we show that with future surveys and by using the growth index parametrization, it will be possible to resolve the issue of the low σ8 but also the tension between the fitted and theoretically predicted values of (γ0,γ1).

Theoretical DFT, vibrational and NMR studies of benzimidazole and alkyl derivatives

NASA Astrophysics Data System (ADS)

Infante-Castillo, Ricardo; Rivera-Montalvo, Luis A.; Hernández-Rivera, Samuel P.

2008-04-01

Benzimidazoles are heterocyclic compounds that have awaked great interest during the last few years because of their proven biological activity as antiviral, antimicrobial, and antitumoral agents. For this reason, the development of a systematic FT-IR, FT-Raman and NMR study of 1-substituted compounds in 2-methylbenzimidazole constitutes a significant tool in understanding the molecular dynamics and the structural parameters that govern their behavior. Two new 1-alkyl-2-methylbenzimidazoles compounds were synthesized from reaction of 2-methylbenzimidazole with primary and secondary alkyl halides using a strong base as a catalyst. These compounds were purified and characterized by elemental analysis and different spectroscopic methods. The comparative analysis of vibrational modes of benzimidazole and its alkyl derivatives show that regions of absorption are very similar in all of them. However, changes are produced at low frequencies specifically in the C-H out of plane deformations, ring breathing and ring skeletal vibrations. The ring out-of plane bending modes shift by 10-15 cm -1 in some cases as results of alkyl substitution. The theoretical calculated spectra, using Density Functional Theory (DFT) approximation, and experimental results were consistent with each other. The GIAO method was used to calculate absolute shieldings, which agree consistently with those measured by 1H and 13C NMR. The consistency and efficiency of the GIAO 13C and 1H NMR calculations were thoroughly checked by the analysis of statistical parameters concerning computed and experimental 13C and 1H NMR chemical shift values of the studied compounds.

Generic picture of the emission properties of III-nitride polariton laser diodes: Steady state and current modulation response

NASA Astrophysics Data System (ADS)

Iorsh, Ivan; Glauser, Marlene; Rossbach, Georg; Levrat, Jacques; Cobet, Munise; Butté, Raphaël; Grandjean, Nicolas; Kaliteevski, Mikhail A.; Abram, Richard A.; Kavokin, Alexey V.

2012-09-01

The main emission characteristics of electrically driven polariton lasers based on planar GaN microcavities with embedded InGaN quantum wells are studied theoretically. The polariton emission dependence on pump current density is first modeled using a set of semiclassical Boltzmann equations for the exciton polaritons that are coupled to the rate equation describing the electron-hole plasma population. Two experimentally relevant pumping geometries are considered, namely the direct injection of electrons and holes into the strongly coupled microcavity region and intracavity optical pumping via an embedded light-emitting diode. The theoretical framework allows the determination of the minimum threshold current density Jthr,min as a function of lattice temperature and exciton-cavity photon detuning for the two pumping schemes. A Jthr,min value of 5 and 6 A cm-2 is derived for the direct injection scheme and for the intracavity optical pumping one, respectively, at room temperature at the optimum detuning. Then an approximate quasianalytical model is introduced to derive solutions for both the steady-state and high-speed current modulation. This analysis makes it possible to show that the exciton population, which acts as a reservoir for the stimulated relaxation process, gets clamped once the condensation threshold is crossed, a behavior analogous to what happens in conventional laser diodes with the carrier density above threshold. Finally, the modulation transfer function is calculated for both pumping geometries and the corresponding cutoff frequency is determined.

Modeling SF-6D Hong Kong standard gamble health state preference data using a nonparametric Bayesian method.

PubMed

Kharroubi, Samer A; Brazier, John E; McGhee, Sarah

2013-01-01

This article reports on the findings from applying a recently described approach to modeling health state valuation data and the impact of the respondent characteristics on health state valuations. The approach applies a nonparametric model to estimate a Bayesian six-dimensional health state short form (derived from short-form 36 health survey) health state valuation algorithm. A sample of 197 states defined by the six-dimensional health state short form (derived from short-form 36 health survey)has been valued by a representative sample of the Hong Kong general population by using standard gamble. The article reports the application of the nonparametric model and compares it to the original model estimated by using a conventional parametric random effects model. The two models are compared theoretically and in terms of empirical performance. Advantages of the nonparametric model are that it can be used to predict scores in populations with different distributions of characteristics than observed in the survey sample and that it allows for the impact of respondent characteristics to vary by health state (while ensuring that full health passes through unity). The results suggest an important age effect with sex, having some effect, but the remaining covariates having no discernible effect. The nonparametric Bayesian model is argued to be more theoretically appropriate than previously used parametric models. Furthermore, it is more flexible to take into account the impact of covariates. Copyright © 2013, International Society for Pharmacoeconomics and Outcomes Research (ISPOR). Published by Elsevier Inc.

Conceptualizing belonging.

PubMed

Mahar, Alyson L; Cobigo, Virginie; Stuart, Heather

2013-06-01

To develop a transdisciplinary conceptualization of social belonging that could be used to guide measurement approaches aimed at evaluating the effectiveness of community-based programs for people with disabilities. We conducted a narrative, scoping review of peer reviewed English language literature published between 1990 and July 2011 using multiple databases, with "sense of belonging" as a key search term. The search engine ranked articles for relevance to the search strategy. Articles were searched in order until theoretical saturation was reached. We augmented this search strategy by reviewing reference lists of relevant papers. Theoretical saturation was reached after 40 articles; 22 of which were qualitative accounts. We identified five intersecting themes: subjectivity; groundedness to an external referent; reciprocity; dynamism and self-determination. We define a sense of belonging as a subjective feeling of value and respect derived from a reciprocal relationship to an external referent that is built on a foundation of shared experiences, beliefs or personal characteristics. These feelings of external connectedness are grounded to the context or referent group, to whom one chooses, wants and feels permission to belong. This dynamic phenomenon may be either hindered or promoted by complex interactions between environmental and personal factors.

The effect of wall interference upon the aerodynamic characteristics of an airfoil spanning a closed-throat circular wind tunnel

NASA Technical Reports Server (NTRS)

Vincenti, Walter G; Graham, Donald J

1946-01-01

The results of a theoretical and experimental investigation of wall interference for an airfoil spanning a closed-throat circular wind tunnel are presented. Analytical equations are derived which relate the characteristics of an airfoil in the tunnel at subsonic speeds with the characteristics in free air. The analysis takes into consideration the effect of fluid compressibility and is based upon the assumption that the chord of the airfoil is small as compared with the diameter of the tunnel. The development is restricted to an untwisted, constant-chord airfoil spanning the middle of the tunnel. Brief theoretical consideration is also given to the problem of choking at high speeds. Results are then presented of tests to determine the low-speed characteristics of an NACA 4412 airfoil for two chord-diameter ratios. While, on the basis of these experiments, no appraisal is possible of the accuracy of the corrections at high speeds, the data indicate that at low Mach numbers the analytical results are valid, even for relatively large values of the chord-diameter ratio.

An extended car-following model to describe connected traffic dynamics under cyberattacks

NASA Astrophysics Data System (ADS)

Wang, Pengcheng; Yu, Guizhen; Wu, Xinkai; Qin, Hongmao; Wang, Yunpeng

2018-04-01

In this paper, the impacts of the potential cyberattacks on vehicles are modeled through an extended car-following model. To better understand the mechanism of traffic disturbance under cyberattacks, the linear and nonlinear stability analysis are conducted respectively. Particularly, linear stability analysis is performed to obtain different neutral stability conditions with various parameters; and nonlinear stability analysis is carried out by using reductive perturbation method to derive the soliton solution of the modified Korteweg de Vries equation (mKdV) near the critical point, which is used to draw coexisting stability lines. Furthermore, by applying linear and nonlinear stability analysis, traffic flow state can be divided into three states, i.e., stable, metastable and unstable states which are useful to describe shockwave dynamics and driving behaviors under cyberattacks. The theoretical results show that the proposed car-following model is capable of successfully describing the car-following behavior of connected vehicles with cyberattacks. Finally, numerical simulation using real values has confirmed the validity of theoretical analysis. The results further demonstrate our model can be used to help avoid collisions and relieve traffic congestion with cybersecurity threats.

Statistical Mechanical Model for Adsorption Coupled with SAFT-VR Mie Equation of State.

PubMed

Franco, Luís F M; Economou, Ioannis G; Castier, Marcelo

2017-10-24

We extend the SAFT-VR Mie equation of state to calculate adsorption isotherms by considering explicitly the residual energy due to the confinement effect. Assuming a square-well potential for the fluid-solid interactions, the structure imposed by the fluid-solid interface is calculated using two different approaches: an empirical expression proposed by Travalloni et al. ( Chem. Eng. Sci. 65 , 3088 - 3099 , 2010 ), and a new theoretical expression derived by applying the mean value theorem. Adopting the SAFT-VR Mie ( Lafitte et al. J. Chem. Phys. , 139 , 154504 , 2013 ) equation of state to describe the fluid-fluid interactions, and solving the phase equilibrium criteria, we calculate adsorption isotherms for light hydrocarbons adsorbed in a carbon molecular sieve and for carbon dioxide, nitrogen, and water adsorbed in a zeolite. Good results are obtained from the model using either approach. Nonetheless, the theoretical expression seems to correlate better the experimental data than the empirical one, possibly implying that a more reliable way to describe the structure ensures a better description of the thermodynamic behavior.

Influence of fiber bending on wavelength demodulation of fiber-optic Fabry-Perot interferometric sensors.

PubMed

Liu, Guigen; Sheng, Qiwen; Hou, Weilin; Han, Ming

2016-11-14

In practical applications of fiber optic sensors based on Fabry-Perot interferometers (FPIs), the lead-in optical fiber often experiences dynamic or static bending due to environmental perturbations or limited installation space. Bending introduces wavelength-dependent losses to the sensors, which can cause erroneous readings for sensors based on wavelength demodulation interrogation. Here, we investigate the bending-induced wavelength shift (BIWS) to sensors based on FPIs. Partially explicit expressions of BIWSs for the reflection fringe peaks and valleys have been derived for sensors based on low-finesse FPI. The theoretical model predicts these findings: 1) provided that a fringe peak experiences the same modulation slope by bending losses with a fringe valley, BIWSs for the peak and valley have opposite signs and the BIWS for the valley has a smaller absolute value; 2) BIWS is a linear function of the length of the bending section; 3) a FPI with higher visibility and longer optical path length is more resistant to the influence of bending. Experiments have been carried out and the results agree well with the theoretical predictions.

Localization length and intraband scattering of excitons in linear aggregates

NASA Astrophysics Data System (ADS)

Lemaistre, J. P.

1999-07-01

A theoretical model to describe the intraband scattering of excitons in linear aggregates of finite size which exhibit strong intermolecular interactions is presented. From the calculation of the aggregate eigenstates, the localization length of excitons is evaluated for various configurations featuring physical situations like trapping, edge effects, inclusion of diagonal and/or orientational disorders. The intraband scattering is studied by considering the exciton-phonon stochastic coupling induced by the thermal bath. This coupling creates local dynamical fluctuations in the site energies which are characterized by their amplitude ( Δ) and their correlation time ( τc). Expressions of scattering rates are provided and used in a Pauli master equation to calculate the time dependence of the eigenstates populations after initial excitation of the quasi exciton-band. It is shown that the time evolution of the lowest state population as well as the Stokes shift strongly depend on τc. Comparison of the theoretical results to time-resolved experiments performed on triaryl pyrylium salts allows us to interpret the observed Stokes shift and to derive an average value of the exciton-phonon correlation time.

Optical activity and electronic absorption spectra of some simple nucleosides related to cytidine and uridine: all-valence-shell molecular orbital calculations.

PubMed Central

Miles, D W; Redington, P K; Miles, D L; Eyring, H

1981-01-01

The circular dichroism and electronic absorption of three simple model systems for cytidine and uridine have been measured to 190 nm. The molecular spectral properties (excitation wavelengths, oscillator strengths, rotational strengths, and polarization directions) and electronic transitional patterns were investigated by using wave functions of the entire nucleoside with the goal of establishing the reliability of the theoretical method. The computed electronic absorption quantities were shown to be in satisfactory agreement with experimental data. It was found that the computed optical rotatory strengths of the B2u and E1u electronic transitions and lowest observed n-pi transition are in good agreement with experimental values. Electronic transitions were characterized by their electronic transitional patterns derived from population analysis of the transition density matrix. The theoretical rotational strengths associated with the B2u and E1u transitions stabilize after the use of just a few singly excited configurations in the configuration interaction basis and, hypothetically, are more reliable as indicators of conformation in pyrimidine nucleosides related to cytidine. PMID:6950393

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.

Theoretical prediction of airplane stability derivatives at subcritical speeds

NASA Technical Reports Server (NTRS)

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

1973-01-01

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

Fullerene Cyanation Does Not Always Increase Electron Affinity: Experimental and Theoretical Study

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

Clikeman, Tyler T.; Deng, Shihu; Popov, Alexey A.

2015-01-01

The electron affinities of C70 derivatives with trifluoromethyl, methyl and cyano groups were studied experimentally and theoretically using low-temperature photoelectron spectroscopy (LT PES) and density functional theory (DFT). The electronic effects of these functional groups were determined and found to be highly dependent on the addition patterns. Substitution of CF3 for CN for the same addition pattern increases the experimental electron affinity by 70 meV per substitution. The synthesis of a new fullerene derivative, C70(CF3)10(CN)2, is reported for the first time

Commercial Radio as Communication.

ERIC Educational Resources Information Center

Rothenbuhler, Eric W.

1996-01-01

Compares the day-to-day work routines of commercial radio with the principles of a theoretical communication model. Illuminates peculiarities of the conduct of communication by commercial radio. Discusses the application of theoretical models to the evaluation of practicing institutions. Offers assessments of commercial radio deriving from…

Theoretical derivation of anodizing current and comparison between fitted curves and measured curves under different conditions.

PubMed

Chong, Bin; Yu, Dongliang; Jin, Rong; Wang, Yang; Li, Dongdong; Song, Ye; Gao, Mingqi; Zhu, Xufei

2015-04-10

Anodic TiO2 nanotubes have been studied extensively for many years. However, the growth kinetics still remains unclear. The systematic study of the current transient under constant anodizing voltage has not been mentioned in the original literature. Here, a derivation and its corresponding theoretical formula are proposed to overcome this challenge. In this paper, the theoretical expressions for the time dependent ionic current and electronic current are derived to explore the anodizing process of Ti. The anodizing current-time curves under different anodizing voltages and different temperatures are experimentally investigated in the anodization of Ti. Furthermore, the quantitative relationship between the thickness of the barrier layer and anodizing time, and the relationships between the ionic/electronic current and temperatures are proposed in this paper. All of the current-transient plots can be fitted consistently by the proposed theoretical expressions. Additionally, it is the first time that the coefficient A of the exponential relationship (ionic current j(ion) = A exp(BE)) has been determined under various temperatures and voltages. And the results indicate that as temperature and voltage increase, ionic current and electronic current both increase. The temperature has a larger effect on electronic current than ionic current. These results can promote the research of kinetics from a qualitative to quantitative level.

Theoretical derivation of anodizing current and comparison between fitted curves and measured curves under different conditions

NASA Astrophysics Data System (ADS)

Chong, Bin; Yu, Dongliang; Jin, Rong; Wang, Yang; Li, Dongdong; Song, Ye; Gao, Mingqi; Zhu, Xufei

2015-04-01

Anodic TiO2 nanotubes have been studied extensively for many years. However, the growth kinetics still remains unclear. The systematic study of the current transient under constant anodizing voltage has not been mentioned in the original literature. Here, a derivation and its corresponding theoretical formula are proposed to overcome this challenge. In this paper, the theoretical expressions for the time dependent ionic current and electronic current are derived to explore the anodizing process of Ti. The anodizing current-time curves under different anodizing voltages and different temperatures are experimentally investigated in the anodization of Ti. Furthermore, the quantitative relationship between the thickness of the barrier layer and anodizing time, and the relationships between the ionic/electronic current and temperatures are proposed in this paper. All of the current-transient plots can be fitted consistently by the proposed theoretical expressions. Additionally, it is the first time that the coefficient A of the exponential relationship (ionic current jion = A exp(BE)) has been determined under various temperatures and voltages. And the results indicate that as temperature and voltage increase, ionic current and electronic current both increase. The temperature has a larger effect on electronic current than ionic current. These results can promote the research of kinetics from a qualitative to quantitative level.

Application of Receiver Operating Characteristic Analysis to Refine the Prediction of Potential Digoxin Drug Interactions

PubMed Central

Ellens, Harma; Deng, Shibing; Coleman, JoAnn; Bentz, Joe; Taub, Mitchell E.; Ragueneau-Majlessi, Isabelle; Chung, Sophie P.; Herédi-Szabó, Krisztina; Neuhoff, Sibylle; Palm, Johan; Balimane, Praveen; Zhang, Lei; Jamei, Masoud; Hanna, Imad; O’Connor, Michael; Bednarczyk, Dallas; Forsgard, Malin; Chu, Xiaoyan; Funk, Christoph; Guo, Ailan; Hillgren, Kathleen M.; Li, LiBin; Pak, Anne Y.; Perloff, Elke S.; Rajaraman, Ganesh; Salphati, Laurent; Taur, Jan-Shiang; Weitz, Dietmar; Wortelboer, Heleen M.; Xia, Cindy Q.; Xiao, Guangqing; Yamagata, Tetsuo

2013-01-01

In the 2012 Food and Drug Administration (FDA) draft guidance on drug-drug interactions (DDIs), a new molecular entity that inhibits P-glycoprotein (P-gp) may need a clinical DDI study with a P-gp substrate such as digoxin when the maximum concentration of inhibitor at steady state divided by IC50 ([I1]/IC50) is ≥0.1 or concentration of inhibitor based on highest approved dose dissolved in 250 ml divide by IC50 ([I2]/IC50) is ≥10. In this article, refined criteria are presented, determined by receiver operating characteristic analysis, using IC50 values generated by 23 laboratories. P-gp probe substrates were digoxin for polarized cell-lines and N-methyl quinidine or vinblastine for P-gp overexpressed vesicles. Inhibition of probe substrate transport was evaluated using 15 known P-gp inhibitors. Importantly, the criteria derived in this article take into account variability in IC50 values. Moreover, they are statistically derived based on the highest degree of accuracy in predicting true positive and true negative digoxin DDI results. The refined criteria of [I1]/IC50 ≥ 0.03 and [I2]/IC50 ≥ 45 and FDA criteria were applied to a test set of 101 in vitro-in vivo digoxin DDI pairs collated from the literature. The number of false negatives (none predicted but DDI observed) were similar, 10 and 12%, whereas the number of false positives (DDI predicted but not observed) substantially decreased from 51 to 40%, relative to the FDA criteria. On the basis of estimated overall variability in IC50 values, a theoretical 95% confidence interval calculation was developed for single laboratory IC50 values, translating into a range of [I1]/IC50 and [I2]/IC50 values. The extent by which this range falls above the criteria is a measure of risk associated with the decision, attributable to variability in IC50 values. PMID:23620486

Theoretical predictions of anti-corrosive properties of THAM and its derivatives.

PubMed

Malinowski, Szymon; Jaroszyńska-Wolińska, Justyna; Herbert, Tony

2017-12-04

We present quantum chemical theoretical estimations of the anti-corrosive properties of THAM (tris(hydroxymethyl)aminomethane) and three derivatives that differ in the number of benzene rings: THAM-1 (2-amino-3-hydroxy-2-(hydroxymethyl) propylobenzoate), THAM-2 (2-amino-2-(hydroxymetyl)prapan-1,3-diyldibenzoate) and THAM-3 (2-amino-propan-1,2,3-triyltribenzoate). Fourteen exchange-correlation functionals based on the density functional theory (DFT) were chosen for quantum chemical study of THAM derivatives. The objective was to examine the effect of benzene rings on potential anti-corrosive properties of THAM compounds. The results indicate that the addition of benzene rings in THAM derivatives is likely to significantly enhance electrostatic bonding of a THAM-based coating to a presented metal surface and, thus, its adhesion and long-term effect in corrosion inhibition. Whereas it is clear that all three derivatives appear to be superior in their bonding characteristics to pure THAM, the potential order of merit between the three is less clear, although THAM-3 presents as possibly superior.

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

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

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

2008-06-15

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

Technical Note: On the calculation of stopping-power ratio for stoichiometric calibration in proton therapy

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

Ödén, Jakob; Zimmerman, Jens; Nowik, Patrik

2015-09-15

Purpose: The quantitative effects of assumptions made in the calculation of stopping-power ratios (SPRs) are investigated, for stoichiometric CT calibration in proton therapy. The assumptions investigated include the use of the Bethe formula without correction terms, Bragg additivity, the choice of I-value for water, and the data source for elemental I-values. Methods: The predictions of the Bethe formula for SPR (no correction terms) were validated against more sophisticated calculations using the SRIM software package for 72 human tissues. A stoichiometric calibration was then performed at our hospital. SPR was calculated for the human tissues using either the assumption of simplemore » Bragg additivity or the Seltzer-Berger rule (as used in ICRU Reports 37 and 49). In each case, the calculation was performed twice: First, by assuming the I-value of water was an experimentally based value of 78 eV (value proposed in Errata and Addenda for ICRU Report 73) and second, by recalculating the I-value theoretically. The discrepancy between predictions using ICRU elemental I-values and the commonly used tables of Janni was also investigated. Results: Errors due to neglecting the correction terms to the Bethe formula were calculated at less than 0.1% for biological tissues. Discrepancies greater than 1%, however, were estimated due to departures from simple Bragg additivity when a fixed I-value for water was imposed. When the I-value for water was calculated in a consistent manner to that for tissue, this disagreement was substantially reduced. The difference between SPR predictions when using Janni’s or ICRU tables for I-values was up to 1.6%. Experimental data used for materials of relevance to proton therapy suggest that the ICRU-derived values provide somewhat more accurate results (root-mean-square-error: 0.8% versus 1.6%). Conclusions: The conclusions from this study are that (1) the Bethe formula can be safely used for SPR calculations without correction terms; (2) simple Bragg additivity can be reasonably assumed for compound materials; (3) if simple Bragg additivity is assumed, then the I-value for water should be calculated in a consistent manner to that of the tissue of interest (rather than using an experimentally derived value); (4) the ICRU Report 37 I-values may provide a better agreement with experiment than Janni’s tables.« less

Thermal transmission of camouflage nets revisited

NASA Astrophysics Data System (ADS)

Jersblad, Johan; Jacobs, Pieter

2016-10-01

In this article we derive, from first principles, the correct formula for thermal transmission of a camouflage net, based on the setup described in the US standard for lightweight camouflage nets. Furthermore, we compare the results and implications with the use of an incorrect formula that have been seen in several recent tenders. It is shown that the incorrect formulation not only gives rise to large errors, but the result also depends on the surrounding room temperature, which in the correct derivation cancels out. The theoretical results are compared with laboratory measurements. The theoretical results agree with the laboratory results for the correct derivation. To summarize we discuss the consequences for soldiers on the battlefield if incorrect standards and test methods are used in procurement processes.

An APOS Analysis of Natural Science Students' Understanding of Derivatives

ERIC Educational Resources Information Center

Maharaj, Aneshkumar

2013-01-01

This article reports on a study which used the APOS (action-process-object-schema) theoretical framework to investigate university students' understanding of derivatives and their applications. Research was done at the Westville Campus of the University of KwaZulu-Natal in South Africa. The relevant rules for finding derivatives and their…

Beyond six parameters: Extending Λ CDM

NASA Astrophysics Data System (ADS)

Di Valentino, Eleonora; Melchiorri, Alessandro; Silk, Joseph

2015-12-01

Cosmological constraints are usually derived under the assumption of a six-parameter Λ CDM theoretical framework or simple one-parameter extensions. In this paper we present, for the first time, cosmological constraints in a significantly extended scenario, varying up to 12 cosmological parameters simultaneously, including the sum of neutrino masses, the neutrino effective number, the dark energy equation of state, the gravitational wave background and the running of the spectral index of primordial perturbations. Using the latest Planck 2015 data release (with polarization), we found no significant indication for extensions to the standard Λ CDM scenario, with the notable exception of the angular power spectrum lensing amplitude, Alens , which is larger than the expected value at more than 2 standard deviations, even when combining the Planck data with BAO and supernovae type Ia external data sets. In our extended cosmological framework, we find that a combined Planck+BAO analysis constrains the value of the rms density fluctuation parameter to σ8=0.781-0.063+0.065 at 95 % C.L., helping to relieve the possible tensions with the CFHTlenS cosmic shear survey. We also find a lower value for the reionization optical depth τ =0.058-0.043+0.040 at 95 % C.L. with respect to the one derived under the assumption of Λ CDM . The scalar spectral index nS is now compatible with a Harrison-Zeldovich spectrum to within 2.5 standard deviations. Combining the Planck data set with the Hubble Space Telescope prior on the Hubble constant provides a value for the equation of state w <-1 at more than 2 standard deviations, while the neutrino effective number is fully compatible with the expectations of the standard three neutrino framework.

Moments of inertia for neutron and strange stars: Limits derived for the Crab pulsar

NASA Astrophysics Data System (ADS)

Bejger, M.; Haensel, P.

2002-12-01

Recent estimates of the properties of the Crab nebula are used to derive constraints on the moment of inertia, mass and radius of the pulsar. To this purpose, we employ an approximate formula combining these three parameters. Our ``empirical formula'' I =~ a(x) M R2, where x=(M/Msun) (km/R), is based on numerical results obtained for thirty theoretical equations of state of dense matter. The functions a(x) for neutron stars and strange stars are qualitatively different. For neutron stars aNS(x)=x/(0.1+2x) for x<=0.1 (valid for M>0.2 Msun) and aNS(x)={2/ 9}(1+5x) for x>0.1. For strange stars aSS(x)={2/ 5}(1+x) (not valid for strange stars with crust and M<0.1 Msun). We obtain also an approximate expression for the maximum moment of inertia Imax,45 =~ (-0.37 + 7.12* xmax) (Mmax/Msun)(RM_max/ {10 km})2, where I45 = I/1045 g* cm2, valid for both neutron stars and strange stars. Applying our formulae to the evaluated values of ICrab, we derive constraints on the mass and radius of the pulsar. { A very conservative evaluation of the expanding nebula mass, Mneb=2 Msun, yields MCrab>1.2 Msun and RCrab= 10-14 km. Setting the most recent evaluation (``central value'') Mneb=4.6 Msun rules out most of the existing equations of state, leaving only the stiffest ones: MCrab>1.9 Msun, RCrab= 14-15 km.

Influential Observations in Principal Factor Analysis.

ERIC Educational Resources Information Center

Tanaka, Yutaka; Odaka, Yoshimasa

1989-01-01

A method is proposed for detecting influential observations in iterative principal factor analysis. Theoretical influence functions are derived for two components of the common variance decomposition. The major mathematical tool is the influence function derived by Tanaka (1988). (SLD)

Anticorrosive Effects of Some Thiophene Derivatives Against the Corrosion of Iron: A Computational Study

NASA Astrophysics Data System (ADS)

Guo, Lei; Safi, Zaki S.; Kaya, Savas; Shi, Wei; Tüzün, Burak; Altunay, Nail; Kaya, Cemal

2018-05-01

It is known that iron is one of the most widely used metals in industrial production. In this work, the inhibition performances of three thiophene derivatives on the corrosion of iron were investigated in the light of several theoretical approaches. In the section including DFT calculations, several global reactivity descriptors such as EHOMO, ELUMO, ionization energy (I), electron affinity (A), HOMO-LUMO energy gap (ΔE), chemical hardness (η), softness (σ), as well as local reactivity descriptors like Fukui indices, local softness, and local electrophilicity were considered and discussed. The adsorption behaviors of considered thiophene derivatives on Fe(110) surface were investigated using molecular dynamics simulation approach. To determine the most active corrosion inhibitor among studied thiophene derivatives, we used the principle component analysis (PCA) and agglomerative hierarchical cluster analysis (AHCA). Accordingly, all data obtained using various theoretical calculation techniques are consistent with experiments.

A Behavior-Analytic Account of Motivational Interviewing

ERIC Educational Resources Information Center

Christopher, Paulette J.; Dougher, Michael J.

2009-01-01

Several published reports have now documented the clinical effectiveness of motivational interviewing (MI). Despite its effectiveness, there are no generally accepted or empirically supported theoretical accounts of its effects. The theoretical accounts that do exist are mentalistic, descriptive, and not based on empirically derived behavioral…

Hotplate precipitation gauge calibrations and field measurements

NASA Astrophysics Data System (ADS)

Zelasko, Nicholas; Wettlaufer, Adam; Borkhuu, Bujidmaa; Burkhart, Matthew; Campbell, Leah S.; Steenburgh, W. James; Snider, Jefferson R.

2018-01-01

First introduced in 2003, approximately 70 Yankee Environmental Systems (YES) hotplate precipitation gauges have been purchased by researchers and operational meteorologists. A version of the YES hotplate is described in Rasmussen et al. (2011; R11). Presented here is testing of a newer version of the hotplate; this device is equipped with longwave and shortwave radiation sensors. Hotplate surface temperature, coefficients describing natural and forced convective sensible energy transfer, and radiative properties (longwave emissivity and shortwave reflectance) are reported for two of the new-version YES hotplates. These parameters are applied in a new algorithm and are used to derive liquid-equivalent accumulations (snowfall and rainfall), and these accumulations are compared to values derived by the internal algorithm used in the YES hotplates (hotplate-derived accumulations). In contrast with R11, the new algorithm accounts for radiative terms in a hotplate's energy budget, applies an energy conversion factor which does not differ from a theoretical energy conversion factor, and applies a surface area that is correct for the YES hotplate. Radiative effects are shown to be relatively unimportant for the precipitation events analyzed. In addition, this work documents a 10 % difference between the hotplate-derived and new-algorithm-derived accumulations. This difference seems consistent with R11's application of a hotplate surface area that deviates from the actual surface area of the YES hotplate and with R11's recommendation for an energy conversion factor that differs from that calculated using thermodynamic theory.

Dynamic equilibrium under vibrations of H2 liquid-vapor interface at various gravity levels

NASA Astrophysics Data System (ADS)

Gandikota, G.; Chatain, D.; Lyubimova, T.; Beysens, D.

2014-06-01

Horizontal vibration applied to the support of a simple pendulum can deviate from the equilibrium position of the pendulum to a nonvertical position. A similar phenomenon is expected when a liquid-vapor interface is subjected to strong horizontal vibration. Beyond a threshold value of vibrational velocity the interface should attain an equilibrium position at an angle to the initial horizontal position. In the present paper experimental investigation of this phenomenon is carried out in a magnetic levitation device to study the effect of the vibration parameters, gravity acceleration, and the liquid-vapor density on the interface position. The results compare well with the theoretical expression derived by Wolf [G. H. Wolf, Z. Phys. B 227, 291 (1969), 10.1007/BF01397662].

Theoretical study of cathode surfaces and high-temperature superconductors

NASA Technical Reports Server (NTRS)

Mueller, Wolfgang

1994-01-01

The surface-dipole properties of model cathode surfaces have been investigated with relativistic scattered-wave cluster calculations. Work-function/coverage curves have been derived from these data by employing the depolarization model of interacting surface dipoles. Accurate values have been obtained for the minimum work functions of several low-work-function surfaces. In the series BaO on bcc W, hcp Os, and fcc Pt, BaO/Os shows a lower and BaO/Pt a higher work function than BaO/W, which is attributed to the different substrate crystal structures involved. Results are also presented on the electronic structure of the high-temperature superconductor YBa2Cu3O7, which has been investigated with fully relativistic calculations for the first time.

Theoretical study on complexation of the perchlorate, permanganate, pertechnate and perrhenate anions with dodecabenzylbambus[6]uril

NASA Astrophysics Data System (ADS)

Böhm, Stanislav; Makrlík, Emanuel; Vaňura, Petr

2017-07-01

By using quantum chemical calculations, the most probable structures of the anionic complex species dodecabenzylbambus[6]uril-ClO4-, dodecabenzylbambus[6]uril-MnO4-, dodecabenzylbambus[6]uril-TcO4- and dodecabenzylbambus[6]uril-ReO4- were derived. In these four complexes, each of the considered anions, included in the macrocyclic cavity, is bound by 12 weak hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the respective anion. Further, the corresponding interaction energies of the investigated four anionic complexes were calculated; the absolute values of these calculated energies increase in the series of ReO4- < TcO4- < MnO4- < ClO4-.

Light meson gas in the QCD vacuum and oscillating universe

NASA Astrophysics Data System (ADS)

Prokhorov, George; Pasechnik, Roman

2018-01-01

We have developed a phenomenological effective quantum-field theoretical model describing the "hadron gas" of the lightest pseudoscalar mesons, scalar σ-meson and σ-vacuum, i.e. the expectation value of the σ-field, at finite temperatures. The corresponding thermodynamic approach was formulated in terms of the generating functional derived from the effective Lagrangian providing the basic thermodynamic information about the "meson plasma + QCD condensate" system. This formalism enables us to study the QCD transition from the hadron phase with direct implications for cosmological evolution. Using the hypothesis about a positively-definite QCD vacuum contribution stochastically produced in early universe, we show that the universe could undergo a series of oscillations during the QCD epoch before resuming unbounded expansion.

Many-body interaction effects on the low-k structure of liquid Kr

NASA Astrophysics Data System (ADS)

Guarini, E.; Magli, R.; Tau, M.; Barocchi, F.; Casanova, G.; Reatto, L.

2001-05-01

Neutron diffraction measurements and theoretical calculations of the structure factor S(k) of liquid Kr are extended to small k values (k<4 nm-1). The results show that many-body interaction contributions have an increasing effect on S(k) as k-->0, reaching at least 40% of the measured intensity. Both the phase diagram and the low-k structural data of dense Kr turn out to be closely reproduced by the hierarchical reference theory if additional many-body forces are taken into account by an augmented strength of the Axilrod-Teller triple-dipole potential. The experimental density derivative of S(k) is also used for a very sensitive test of the theories and interaction models considered here.

Limited distortion in LSB steganography

NASA Astrophysics Data System (ADS)

Kim, Younhee; Duric, Zoran; Richards, Dana

2006-02-01

It is well known that all information hiding methods that modify the least significant bits introduce distortions into the cover objects. Those distortions have been utilized by steganalysis algorithms to detect that the objects had been modified. It has been proposed that only coefficients whose modification does not introduce large distortions should be used for embedding. In this paper we propose an effcient algorithm for information hiding in the LSBs of JPEG coefficients. Our algorithm uses parity coding to choose the coefficients whose modifications introduce minimal additional distortion. We derive the expected value of the additional distortion as a function of the message length and the probability distribution of the JPEG quantization errors of cover images. Our experiments show close agreement between the theoretical prediction and the actual additional distortion.

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 Evaluation of Crosslink Density of Chain Extended Polyurethane Networks Based on Hydroxyl Terminated Polybutadiene and Butanediol and Comparison with Experimental Data

NASA Astrophysics Data System (ADS)

Sekkar, Venkataraman; Alex, Ancy Smitha; Kumar, Vijendra; Bandyopadhyay, G. G.

2018-01-01

Polyurethane networks between hydroxyl terminated polybutadiene (HTPB) and butanediol (BD) were prepared using toluene diisocyanate (TDI) as the curative. HTPB and BD were taken at equivalent ratios viz.: 1:0, 1:1, 1:2, 1:4, and 1:8. Crosslink density (CLD) was theoretically calculated using α-model equations developed by Marsh. CLD for the polyurethane networks was experimentally evaluated from equilibrium swell and stress-strain data. Young's modulus and Mooney-Rivlin approaches were adopted to calculate CLD from stress-strain data. Experimentally obtained CLD values were enormously higher than theoretical values especially at higher BD/HTPB equivalent ratios. The difference in the theoretical and experimental values for CLD was explained in terms of local crystallization due to the formation of hard segments and hydrogen bonded interactions.

Chain-breaking antioxidant activity of hydroxylated and methoxylated magnolol derivatives: the role of H-bonds.

PubMed

Baschieri, Andrea; Pulvirenti, Luana; Muccilli, Vera; Amorati, Riccardo; Tringali, Corrado

2017-07-26

Chemical modification of magnolol, an uncommon dimeric neolignan contained in Magnolia genus trees, provides a unique array of polyphenols having interesting biological activity potentially related to radical scavenging. The chain-breaking antioxidant activity of four new hydroxylated and methoxylated magnolol derivatives was explored by experimental and computational methods. The measurement of the rate constant of the reaction with ROO˙ radicals (k inh ) in an apolar solvent showed that the introduction of hydroxyl groups ortho to the phenolic OH in magnolol increased the k inh value, being 2.4 × 10 5 M -1 s -1 and 3.3 × 10 5 M -1 s -1 for the mono and the dihydroxy derivatives respectively (k inh of magnolol is 6.1 × 10 4 M -1 s -1 ). The di-methoxylated derivative is less reactive than magnolol (k inh = 1.1 × 10 4 M -1 s -1 ), while the insertion of both hydroxyl and methoxyl groups showed no effect (6.0 × 10 4 M -1 s -1 ). Infrared spectroscopy and theoretical calculations allowed a rationalization of these results and pointed out the crucial role of intramolecular H-bonds. We also show that a correct estimation of the rate constant of the reaction with ROO˙ radicals, by using BDE(OH) calculations, requires that the geometry of the radical is as close as possible to that of the parent phenol.

Using discrete choice experiments within a cost-benefit analysis framework: some considerations.

PubMed

McIntosh, Emma

2006-01-01

A great advantage of the stated preference discrete choice experiment (SPDCE) approach to economic evaluation methodology is its immense flexibility within applied cost-benefit analyses (CBAs). However, while the use of SPDCEs in healthcare has increased markedly in recent years there has been a distinct lack of equivalent CBAs in healthcare using such SPDCE-derived valuations. This article outlines specific issues and some practical suggestions for consideration relevant to the development of CBAs using SPDCE-derived benefits. The article shows that SPDCE-derived CBA can adopt recent developments in cost-effectiveness methodology including the cost-effectiveness plane, appropriate consideration of uncertainty, the net-benefit framework and probabilistic sensitivity analysis methods, while maintaining the theoretical advantage of the SPDCE approach. The concept of a cost-benefit plane is no different in principle to the cost-effectiveness plane and can be a useful tool for reporting and presenting the results of CBAs.However, there are many challenging issues to address for the advancement of CBA methodology using SPCDEs within healthcare. Particular areas for development include the importance of accounting for uncertainty in SPDCE-derived willingness-to-pay values, the methodology of SPDCEs in clinical trial settings and economic models, measurement issues pertinent to using SPDCEs specifically in healthcare, and the importance of issues such as consideration of the dynamic nature of healthcare and the resulting impact this has on the validity of attribute definitions and context.

On the impact of helium abundance on the Cepheid period-luminosity and Wesenheit relations and the distance ladder

NASA Astrophysics Data System (ADS)

Carini, R.; Brocato, E.; Raimondo, G.; Marconi, M.

2017-08-01

This work analyses the effect of the helium content on synthetic period-luminosity relations (PLRs) and period-Wesenheit relations (PWRs) of Cepheids and the systematic uncertainties on the derived distances that a hidden population of He-enhanced Cepheids may generate. We use new stellar and pulsation models to build a homogeneous and consistent framework to derive the Cepheid features. The Cepheid populations expected in synthetic colour-magnitude diagrams of young stellar systems (from 20 to 250 Myr) are computed in several photometric bands for Y = 0.25 and 0.35, at a fixed metallicity (Z = 0.008). The PLRs appear to be very similar in the two cases, with negligible effects (few per cent) on distances, while PWRs differ somewhat, with systematic uncertainties in deriving distances as high as ˜ 7 per cent at log P < 1.5. Statistical effects due to the number of variables used to determine the relations contribute to a distance systematic error of the order of few percent, with values decreasing from optical to near-infrared bands. The empirical PWRs derived from multiwavelength data sets for the Large Magellanic Cloud (LMC) is in a very good agreement with our theoretical PWRs obtained with a standard He content, supporting the evidence that LMC Cepheids do not show any He effect.

Design and performance of optimal detectors for guided wave structural health monitoring

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

Dib, G.; Udpa, L.

2016-01-01

Ultrasonic guided wave measurements in a long term structural health monitoring system are affected by measurement noise, environmental conditions, transducer aging and malfunction. This results in measurement variability which affects detection performance, especially in complex structures where baseline data comparison is required. This paper derives the optimal detector structure, within the framework of detection theory, where a guided wave signal at the sensor is represented by a single feature value that can be used for comparison with a threshold. Three different types of detectors are derived depending on the underlying structure’s complexity: (i) Simple structures where defect reflections can bemore » identified without the need for baseline data; (ii) Simple structures that require baseline data due to overlap of defect scatter with scatter from structural features; (iii) Complex structure with dense structural features that require baseline data. The detectors are derived by modeling the effects of variabilities and uncertainties as random processes. Analytical solutions for the performance of detectors in terms of the probability of detection and false alarm are derived. A finite element model is used to generate guided wave signals and the performance results of a Monte-Carlo simulation are compared with the theoretical performance. initial results demonstrate that the problems of signal complexity and environmental variability can in fact be exploited to improve detection performance.« less

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

Zou, Ling; Zhao, Haihua; Kim, Seung Jun

In this study, the classical Welander’s oscillatory natural circulation problem is investigated using high-order numerical methods. As originally studied by Welander, the fluid motion in a differentially heated fluid loop can exhibit stable, weakly instable, and strongly instable modes. A theoretical stability map has also been originally derived from the stability analysis. Numerical results obtained in this paper show very good agreement with Welander’s theoretical derivations. For stable cases, numerical results from both the high-order and low-order numerical methods agree well with the non-dimensional flow rate analytically derived. The high-order numerical methods give much less numerical errors compared to themore » low-order methods. For stability analysis, the high-order numerical methods could perfectly predict the stability map, while the low-order numerical methods failed to do so. For all theoretically unstable cases, the low-order methods predicted them to be stable. The result obtained in this paper is a strong evidence to show the benefits of using high-order numerical methods over the low-order ones, when they are applied to simulate natural circulation phenomenon that has already gain increasing interests in many future nuclear reactor designs.« less

School District Organization and Student Dropout.

ERIC Educational Resources Information Center

Engelhard, George, Jr.

The purpose of this study was to develop and test a theoretical framework that would examine the structural relationships between select organizational and environmental variables and school district effectiveness in Michigan. The theoretical framework was derived from organizational theory and represents a social-ecological approach to the study…

Principles of Reform and Reforming Principal Training: A Theoretical Perspective.

ERIC Educational Resources Information Center

Bjork, Lars G.; Ginsberg, Rick

1995-01-01

Examines reform debates in educational administration training programs using a theoretical framework derived from Thomas Kuhn's notion of paradigm. Most administrator training programs in the United States are characterized as hybrid/preparadigm departments unlikely to undertake fundamental changes. Using a collaborative school leadership program…

Green-Naghdi dynamics of surface wind waves in finite depth

NASA Astrophysics Data System (ADS)

Manna, M. A.; Latifi, A.; Kraenkel, R. A.

2018-04-01

The Miles’ quasi laminar theory of waves generation by wind in finite depth h is presented. In this context, the fully nonlinear Green-Naghdi model equation is derived for the first time. This model equation is obtained by the non perturbative Green-Naghdi approach, coupling a nonlinear evolution of water waves with the atmospheric dynamics which works as in the classic Miles’ theory. A depth-dependent and wind-dependent wave growth γ is drawn from the dispersion relation of the coupled Green-Naghdi model with the atmospheric dynamics. Different values of the dimensionless water depth parameter δ = gh/U 1, with g the gravity and U 1 a characteristic wind velocity, produce two families of growth rate γ in function of the dimensionless theoretical wave-age c 0: a family of γ with h constant and U 1 variable and another family of γ with U 1 constant and h variable. The allowed minimum and maximum values of γ in this model are exhibited.

Distinguishability of generic quantum states

NASA Astrophysics Data System (ADS)

Puchała, Zbigniew; Pawela, Łukasz; Życzkowski, Karol

2016-06-01

Properties of random mixed states of dimension N distributed uniformly with respect to the Hilbert-Schmidt measure are investigated. We show that for large N , due to the concentration of measure, the trace distance between two random states tends to a fixed number D ˜=1 /4 +1 /π , which yields the Helstrom bound on their distinguishability. To arrive at this result, we apply free random calculus and derive the symmetrized Marchenko-Pastur distribution, which is shown to describe numerical data for the model of coupled quantum kicked tops. Asymptotic value for the root fidelity between two random states, √{F }=3/4 , can serve as a universal reference value for further theoretical and experimental studies. Analogous results for quantum relative entropy and Chernoff quantity provide other bounds on the distinguishablity of both states in a multiple measurement setup due to the quantum Sanov theorem. We study also mean entropy of coherence of random pure and mixed states and entanglement of a generic mixed state of a bipartite system.

Understanding Design Tradeoffs for Health Technologies: A Mixed-Methods Approach

PubMed Central

O’Leary, Katie; Eschler, Jordan; Kendall, Logan; Vizer, Lisa M.; Ralston, James D.; Pratt, Wanda

2017-01-01

We introduce a mixed-methods approach for determining how people weigh tradeoffs in values related to health and technologies for health self-management. Our approach combines interviews with Q-methodology, a method from psychology uniquely suited to quantifying opinions. We derive the framework for structured data collection and analysis for the Q-methodology from theories of self-management of chronic illness and technology adoption. To illustrate the power of this new approach, we used it in a field study of nine older adults with type 2 diabetes, and nine mothers of children with asthma. Our mixed-methods approach provides three key advantages for health design science in HCI: (1) it provides a structured health sciences theoretical framework to guide data collection and analysis; (2) it enhances the coding of unstructured data with statistical patterns of polarizing and consensus views; and (3) it empowers participants to actively weigh competing values that are most personally significant to them. PMID:28804794

Clairvoyant fusion: a new methodology for designing robust detection algorithms

NASA Astrophysics Data System (ADS)

Schaum, Alan

2016-10-01

Many realistic detection problems cannot be solved with simple statistical tests for known alternative probability models. Uncontrollable environmental conditions, imperfect sensors, and other uncertainties transform simple detection problems with likelihood ratio solutions into composite hypothesis (CH) testing problems. Recently many multi- and hyperspectral sensing CH problems have been addressed with a new approach. Clairvoyant fusion (CF) integrates the optimal detectors ("clairvoyants") associated with every unspecified value of the parameters appearing in a detection model. For problems with discrete parameter values, logical rules emerge for combining the decisions of the associated clairvoyants. For many problems with continuous parameters, analytic methods of CF have been found that produce closed-form solutions-or approximations for intractable problems. Here the principals of CF are reviewed and mathematical insights are described that have proven useful in the derivation of solutions. It is also shown how a second-stage fusion procedure can be used to create theoretically superior detection algorithms for ALL discrete parameter problems.

Influence of propane additives on the detonation characteristics of H2-air mixtures

NASA Astrophysics Data System (ADS)

Cheng, Guanbing; Bauer, Pascal; Zitoun, Ratiba

2014-03-01

Hydrogen is more and more considered as a potential fuel for propulsion applications. However, due to its low ignition energy and wide flammability limits, H2-air mixtures raise a concern in terms of safety. This aspect can be partly solved by adding an alkane to these mixtures, which plays the role of an inhibitor. The present paper provides data on such binary fuel-air mixtures where various amounts of propane are added to hydrogen. The behavior of the corresponding mixtures, in terms of detonation characteristics and other fundamental properties, such as the cell size of the detonation front and induction delay, are presented and discussed for a series of equivalence ratios and propane addition. The experimental detonation velocity is in good agreement with calculated theoretical Chapman-Jouguet values. Based on soot tracks records, the cell size λ is measured, whereas the induction length L i is derived from data using a GRI-Mech kinetic mechanism. These data allow providing a value of the coefficient K = λ/L i .

Présentation d'une formule pratique d'estimation de l'évaporation potentielle, conforme aux nouvelles recommandations internationales

NASA Astrophysics Data System (ADS)

Lhomme, J. P.; Monteny, B.

1982-03-01

This paper begins to recall new concepts concerning evapotranspiration as they have been specified by the round-table conference of Budapest in May 1977. The potential evaporation ( EP) is now defined as the evaporation of a crop whose all exchange surfaces (leaves, stalks,...) are saturated, i.e., covered with a thin film of water. It can be calculated by a theoretical formula of Penman type. We give the reasons why it is interesting to use grass potential evaporation ( EP g ) as reference. The empirical relationships to estimate in this case the net radiation and the aerodynamic component of the formula have been derived from measurements made in Ivory Coast (West Africa). The relationship (8) has been obtained. It gives the daily value of EP g in millimeters of water per day (mm/d). The values calculated by this formula are compared to measurements of grass maximal evapotranspiration ( ETM g ).

Distributed finite-time trajectory tracking control for multiple nonholonomic mobile robots with uncertainties and external disturbances

NASA Astrophysics Data System (ADS)

Ou, Meiying; Sun, Haibin; Gu, Shengwei; Zhang, Yangyi

2017-11-01

This paper investigates the distributed finite-time trajectory tracking control for a group of nonholonomic mobile robots with time-varying unknown parameters and external disturbances. At first, the tracking error system is derived for each mobile robot with the aid of a global invertible transformation, which consists of two subsystems, one is a first-order subsystem and another is a second-order subsystem. Then, the two subsystems are studied respectively, and finite-time disturbance observers are proposed for each robot to estimate the external disturbances. Meanwhile, distributed finite-time tracking controllers are developed for each mobile robot such that all states of each robot can reach the desired value in finite time, where the desired reference value is assumed to be the trajectory of a virtual leader whose information is available to only a subset of the followers, and the followers are assumed to have only local interaction. The effectiveness of the theoretical results is finally illustrated by numerical simulations.

Bubble oscillation and inertial cavitation in viscoelastic fluids.

PubMed

Jiménez-Fernández, J; Crespo, A

2005-08-01

Non-linear acoustic oscillations of gas bubbles immersed in viscoelastic fluids are theoretically studied. The problem is formulated by considering a constitutive equation of differential type with an interpolated time derivative. With the aid of this rheological model, fluid elasticity, shear thinning viscosity and extensional viscosity effects may be taken into account. Bubble radius evolution in time is analyzed and it is found that the amplitude of the bubble oscillations grows drastically as the Deborah number (the ratio between the relaxation time of the fluid and the characteristic time of the flow) increases, so that, even for moderate values of the external pressure amplitude, the behavior may become chaotic. The quantitative influence of the rheological fluid properties on the pressure thresholds for inertial cavitation is investigated. Pressure thresholds values in terms of the Deborah number for systems of interest in ultrasonic biomedical applications, are provided. It is found that these critical pressure amplitudes are clearly reduced as the Deborah number is increased.

Electronic properties of copper aluminate examined by three theoretical approaches

NASA Astrophysics Data System (ADS)

Christensen, Niels; Svane, Axel

2010-03-01

Electronic properties of 3R.CuAlO2 are derived vs. pressure from ab initio band structure calculations within the local-density approximation (LDA), LDA+U scheme as well as the quasiparticle self-consistent GW approximation (QSGW, van Schilfgaarde, Kotani, and Falaev). The LDA underestimates the gap and places the Cu-3d states at too high energies. An effective U value, 8.2 eV, can be selected so that LDA+U lowers the 3d states to match XPS data and such that the lowest gap agrees rather well with optical absorption experiments. The electrical field gradient (EFG) on Cu is in error when calculated within the LDA. The agreement with experiment can be improved by LDA+U, but a larger U, 13.5 eV, is needed for full adjustment. QSGW yields correct Cu-EFG and, when electron-hole correlations are included, also correct band gaps. The QSGW and LDA band gap deformation potential values differ significantly.

Analysis of a Segmented Annular Coplanar Capacitive Tilt Sensor with Increased Sensitivity

PubMed Central

Guo, Jiahao; Hu, Pengcheng; Tan, Jiubin

2016-01-01

An investigation of a segmented annular coplanar capacitor is presented. We focus on its theoretical model, and a mathematical expression of the capacitance value is derived by solving a Laplace equation with Hankel transform. The finite element method is employed to verify the analytical result. Different control parameters are discussed, and each contribution to the capacitance value of the capacitor is obtained. On this basis, we analyze and optimize the structure parameters of a segmented coplanar capacitive tilt sensor, and three models with different positions of the electrode gap are fabricated and tested. The experimental result shows that the model (whose electrode-gap position is 10 mm from the electrode center) realizes a high sensitivity: 0.129 pF/° with a non-linearity of <0.4% FS (full scale of ±40°). This finding offers plenty of opportunities for various measurement requirements in addition to achieving an optimized structure in practical design. PMID:26805844

Can Seismic Observations of Bed Conditions on Ice Streams Help Constrain Parameters in Ice Flow Models?

NASA Astrophysics Data System (ADS)

Kyrke-Smith, Teresa M.; Gudmundsson, G. Hilmar; Farrell, Patrick E.

2017-11-01

We investigate correlations between seismically derived estimates of basal acoustic impedance and basal slipperiness values obtained from a surface-to-bed inversion using a Stokes ice flow model. Using high-resolution measurements along several seismic profiles on Pine Island Glacier (PIG), we find no significant correlation at kilometer scale between acoustic impedance and either retrieved basal slipperiness or basal drag. However, there is a stronger correlation when comparing average values along the individual profiles. We hypothesize that the correlation appears at the length scales over which basal variations are important to large-scale ice sheet flow. Although the seismic technique is sensitive to the material properties of the bed, at present there is no clear way of incorporating high-resolution seismic measurements of bed properties on ice streams into ice flow models. We conclude that more theoretical work needs to be done before constraints on mechanical conditions at the ice-bed interface from acoustic impedance measurements can be of direct use to ice sheet models.

On Allometry Relations

NASA Astrophysics Data System (ADS)

West, Damien; West, Bruce J.

2012-07-01

There are a substantial number of empirical relations that began with the identification of a pattern in data; were shown to have a terse power-law description; were interpreted using existing theory; reached the level of "law" and given a name; only to be subsequently fade away when it proved impossible to connect the "law" with a larger body of theory and/or data. Various forms of allometry relations (ARs) have followed this path. The ARs in biology are nearly two hundred years old and those in ecology, geophysics, physiology and other areas of investigation are not that much younger. In general if X is a measure of the size of a complex host network and Y is a property of a complex subnetwork embedded within the host network a theoretical AR exists between the two when Y = aXb. We emphasize that the reductionistic models of AR interpret X and Y as dynamic variables, albeit the ARs themselves are explicitly time independent even though in some cases the parameter values change over time. On the other hand, the phenomenological models of AR are based on the statistical analysis of data and interpret X and Y as averages to yield the empirical AR: = ab. Modern explanations of AR begin with the application of fractal geometry and fractal statistics to scaling phenomena. The detailed application of fractal geometry to the explanation of theoretical ARs in living networks is slightly more than a decade old and although well received it has not been universally accepted. An alternate perspective is given by the empirical AR that is derived using linear regression analysis of fluctuating data sets. We emphasize that the theoretical and empirical ARs are not the same and review theories "explaining" AR from both the reductionist and statistical fractal perspectives. The probability calculus is used to systematically incorporate both views into a single modeling strategy. We conclude that the empirical AR is entailed by the scaling behavior of the probability density, which is derived using the probability calculus.

Physics Without Physics. The Power of Information-theoretical Principles

NASA Astrophysics Data System (ADS)

D'Ariano, Giacomo Mauro

2017-01-01

David Finkelstein was very fond of the new information-theoretic paradigm of physics advocated by John Archibald Wheeler and Richard Feynman. Only recently, however, the paradigm has concretely shown its full power, with the derivation of quantum theory (Chiribella et al., Phys. Rev. A 84:012311, 2011; D'Ariano et al., 2017) and of free quantum field theory (D'Ariano and Perinotti, Phys. Rev. A 90:062106, 2014; Bisio et al., Phys. Rev. A 88:032301, 2013; Bisio et al., Ann. Phys. 354:244, 2015; Bisio et al., Ann. Phys. 368:177, 2016) from informational principles. The paradigm has opened for the first time the possibility of avoiding physical primitives in the axioms of the physical theory, allowing a re-foundation of the whole physics over logically solid grounds. In addition to such methodological value, the new information-theoretic derivation of quantum field theory is particularly interesting for establishing a theoretical framework for quantum gravity, with the idea of obtaining gravity itself as emergent from the quantum information processing, as also suggested by the role played by information in the holographic principle (Susskind, J. Math. Phys. 36:6377, 1995; Bousso, Rev. Mod. Phys. 74:825, 2002). In this paper I review how free quantum field theory is derived without using mechanical primitives, including space-time, special relativity, Hamiltonians, and quantization rules. The theory is simply provided by the simplest quantum algorithm encompassing a countable set of quantum systems whose network of interactions satisfies the three following simple principles: homogeneity, locality, and isotropy. The inherent discrete nature of the informational derivation leads to an extension of quantum field theory in terms of a quantum cellular automata and quantum walks. A simple heuristic argument sets the scale to the Planck one, and the currently observed regime where discreteness is not visible is the so-called "relativistic regime" of small wavevectors, which holds for all energies ever tested (and even much larger), where the usual free quantum field theory is perfectly recovered. In the present quantum discrete theory Einstein relativity principle can be restated without using space-time in terms of invariance of the eigenvalue equation of the automaton/walk under change of representations. Distortions of the Poincaré group emerge at the Planck scale, whereas special relativity is perfectly recovered in the relativistic regime. Discreteness, on the other hand, has some plus compared to the continuum theory: 1) it contains it as a special regime; 2) it leads to some additional features with GR flavor: the existence of an upper bound for the particle mass (with physical interpretation as the Planck mass), and a global De Sitter invariance; 3) it provides its own physical standards for space, time, and mass within a purely mathematical adimensional context. The paper ends with the future perspectives of this project, and with an Appendix containing biographic notes about my friendship with David Finkelstein, to whom this paper is dedicated.

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

NASA Astrophysics Data System (ADS)

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

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

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.

Crystal growth, characterization and theoretical studies of 4-aminopyridinium picrate

NASA Astrophysics Data System (ADS)

Aditya Prasad, A.; Muthu, K.; Rajasekar, M.; Meenatchi, V.; Meenakshisundaram, S. P.

2015-01-01

Single crystals of 4-aminopyridinium picrate (APP) were grown by slow evaporation of a mixed solvent system methanol-acetone (1:1, v/v) containing equimolar quantities of 4-aminopyridine and picric acid. Structure is elucidated by single crystal XRD analysis and the crystal belongs to monoclinic system with four molecules in the unit cell (space group P21/c) and the cell parameter values are, a = 8.513 Å (±0.015), b = 11.33 Å (±0.02), c = 14.33 Å (±0.03) and β = 104.15° (±0.019), V = 1340 A3 (±6) with refined R factors R1 = 0.0053 and wR2 = 0.0126. The electron density mapping is interpreted to find coordinates for each atom in the crystallized molecules. The various functional groups present in the molecule are confirmed by FT-IR analysis. UV-visible spectral analysis was used to determine the band gap energy of 4-aminopyridinium picrate. Powder X-ray diffraction pattern reveals the crystallinity of the as-grown crystal and it closely resembles the simulated XRD from the single crystal XRD analysis. Scanning electron microscopy reveals the surface morphology of the grown crystal. Optimized geometry is derived by Hartree-Fock theory calculations and the first-order molecular hyperpolarizability (β), theoretically calculated bond length, bond angles and excited state energy from theoretical UV-vis spectrum were estimated.

Numerical modeling of solar irradiance on earth's surface

NASA Astrophysics Data System (ADS)

Mera, E.; Gutierez, L.; Da Silva, L.; Miranda, E.

2016-05-01

Modeling studies and estimation of solar radiation in base area, touch from the problems of estimating equation of time, distance equation solar space, solar declination, calculation of surface irradiance, considering that there are a lot of studies you reported the inability of these theoretical equations to be accurate estimates of radiation, many authors have proceeded to make corrections through calibrations with Pyranometers field (solarimeters) or the use of satellites, this being very poor technique last because there a differentiation between radiation and radiant kinetic effects. Because of the above and considering that there is a weather station properly calibrated ground in the Susques Salar in the Jujuy Province, Republic of Argentina, proceeded to make the following modeling of the variable in question, it proceeded to perform the following process: 1. Theoretical Modeling, 2. graphic study of the theoretical and actual data, 3. Adjust primary calibration data through data segmentation on an hourly basis, through horizontal and adding asymptotic constant, 4. Analysis of scatter plot and contrast series. Based on the above steps, the modeling data obtained: Step One: Theoretical data were generated, Step Two: The theoretical data moved 5 hours, Step Three: an asymptote of all negative emissivity values applied, Solve Excel algorithm was applied to least squares minimization between actual and modeled values, obtaining new values of asymptotes with the corresponding theoretical reformulation of data. Add a constant value by month, over time range set (4:00 pm to 6:00 pm). Step Four: The modeling equation coefficients had monthly correlation between actual and theoretical data ranging from 0.7 to 0.9.

Practical implications of theoretical consideration of capsule filling by the dosator nozzle system.

PubMed

Jolliffe, I G; Newton, J M

1982-05-01

Eight lactose size fractions with mean particle sizes ranging from 15.6 to 155.2 micrometers were characterized by their failure properties using a Jenike shear cell. The effective angle of internal friction was found to be constant for all size fractions, with a mean value of 36.2 degrees. Jenike flow factors could only be obtained for the two most cohesive size fractions presumably due to limitations of the shear cell. Angles of wall friction, phi, were determined for all size fractions on face ground and turned stainless steel surfaces. These decreased with increasing particle size up to around 40 micrometers, above which they became effectively constant for both surfaces. The rougher turned plate gave consistently higher values of phi for each particle size. Simple retention experiments with a dosator nozzle and a range of powder bed bulk densities showed good retention was possible only up to a particle size of around 40 micrometers. Retention was difficult or impossible above this size. Values of phi were applied to equations derived in the theoretical approach described previously (Jolliffe et al 1980). This showed that the strength required within a powder to ensure arching increases with increasing particle size up to around 40 micrometers. Above this size, this strength requirement becomes constant. This is related to the powder retention observations. Finally, the failure data was used to calculate the minimum compressive stresses required to ensure powder retention within the dosator nozzle, by employing the equations described by Jolliffe et al (1980). This suggested that, as powders became more free flowing, a larger compressive stress is necessary and that the angle of wall friction should be lower to ensure stress is transmitted to the arching zone.