Comparative XAFS studies of some Cobalt complexes of (3-N- phenyl -thiourea-pentanone-2)

NASA Astrophysics Data System (ADS)

soni, Namrata; Parsai, Neetu; Mishra, Ashutosh

2016-10-01

XAFS spectroscopy is a useful method for determining the local structure around a specific atom in disordered systems. XAFS study of some cobalt complexes of (3-N-phenyle- thiourea-pentanon-2) is carried out using the latest XAFS analysis software Demeter with Strawberry Perl. The same study is also carried out theoretically using Mathcad software. It is found that the thiourea has significant influence in the spectra and the results obtained experimentally and theoretically are in agreement. Fourier transform of the experimental and theoretically generated XAFS have been taken to obtain first shell radial distance. The values so obtained are in agreement with each other.

The evolution of massive stars

NASA Technical Reports Server (NTRS)

1982-01-01

The hypotheses underlying theoretical studies of the evolution of massive model stars with and without mass loss are summarized. The evolutionary tracks followed by the models across theoretical Hertzsprung-Russell (HR) diagrams are compared with the observed distribution of B stars in an HR diagram. The pulsational properties of models of massive star are also described.

Sweat Therapy Theory, Practice, and Efficacy

ERIC Educational Resources Information Center

Eason, Allen; Colmant, Stephen; Winterowd, Carrie

2009-01-01

The purpose of this article is to examine the potential application of sweat rituals to group counseling, adventure therapy, and other forms of group work by describing a theoretical model for how sweat rituals work and presenting the results of a randomized comparative outcome study on the efficacy of sweat therapy. The theoretical model proposes…

On the spreading and instability of gravity current fronts of arbitrary shape

NASA Astrophysics Data System (ADS)

Zgheib, N.; Bonometti, T.; Balachandar, S.

2012-11-01

Experiments, simulations and theoretical analysis were carried out to study the influence of geometry on the spreading of gravity currents. The horizontal spreading of three different intial planforms of initial release were investigated: an extended ellipse, a cross, and a circle. The experiments used a pulley system for a swift nearly instantaneous release. The case of the axisymmetric cylinder compared favorably with earlier simulations. We ran experiments for multiple aspect ratios for all three configurations. Perhaps the most intriguing of the three cases is the ``ellipse,'' which within a short period of release flipped the major and minor axes. This behavior cannot be captured by current theoretical methods (such as the Box Model). These cases have also been investigated using shallow water and direct numerical simulations. Also, in this study, we investigate the possibility of a Rayleigh-Taylor (RT) instability of the radially moving, but decelerating front. We present a simple theoretical framework based on the inviscid Shallow Water Equations. The theoretical results are supplemented and compared to highly resolved three-dimensional simulations with the Boussinesq approximation. Chateaubriand Fellowship - NSF PIRE grant OISE-0968313.

Monte Carlo study of four dimensional binary hard hypersphere mixtures

NASA Astrophysics Data System (ADS)

Bishop, Marvin; Whitlock, Paula A.

2012-01-01

A multithreaded Monte Carlo code was used to study the properties of binary mixtures of hard hyperspheres in four dimensions. The ratios of the diameters of the hyperspheres examined were 0.4, 0.5, 0.6, and 0.8. Many total densities of the binary mixtures were investigated. The pair correlation functions and the equations of state were determined and compared with other simulation results and theoretical predictions. At lower diameter ratios the pair correlation functions of the mixture agree with the pair correlation function of a one component fluid at an appropriately scaled density. The theoretical results for the equation of state compare well to the Monte Carlo calculations for all but the highest densities studied.

Principles and performance of tapered fiber lasers: from uniform to flared geometry.

PubMed

Kerttula, Juho; Filippov, Valery; Chamorovskii, Yuri; Ustimchik, Vasily; Golant, Konstantin; Okhotnikov, Oleg G

2012-10-10

We have studied the recently demonstrated concept of fiber lasers based on active tapered double-clad fiber (T-DCF) in copropagating and counterpropagating configurations, both theoretically and experimentally, and compared the performance to fiber lasers based on conventional cylindrical fibers in end-pumped configurations. Specific properties of T-DCFs were considered theoretically using a rate-equation model developed for tapered fibers, and a detailed comparative study was carried out experimentally. Furthermore, we have studied mode coupling effects in long adiabatic tapers due to coiling and local bending. The results allow us to conclude that, with proper fiber design, the T-DCF technology offers a high-potential alternative for bright, cost-effective fiber devices.

High Versus Low Theoretical Fidelity Pedometer Intervention Using Social-Cognitive Theory on Steps and Self-Efficacy.

PubMed

Raedeke, Thomas D; Dlugonski, Deirdre

2017-12-01

This study was designed to compare a low versus high theoretical fidelity pedometer intervention applying social-cognitive theory on step counts and self-efficacy. Fifty-six public university employees participated in a 10-week randomized controlled trial with 2 conditions that varied in theoretical fidelity. Participants in the high theoretical fidelity condition wore a pedometer and participated in a weekly group walk followed by a meeting to discuss cognitive-behavioral strategies targeting self-efficacy. Participants in the low theoretical fidelity condition met for a group walk and also used a pedometer as a motivational tool and to monitor steps. Step counts were assessed throughout the 10-week intervention and after a no-treatment follow-up (20 weeks and 30 weeks). Self-efficacy was measured preintervention and postintervention. Participants in the high theoretical fidelity condition increased daily steps by 2,283 from preintervention to postintervention, whereas participants in the low fidelity condition demonstrated minimal change during the same time period (p = .002). Individuals attending at least 80% of the sessions in the high theoretical fidelity condition showed an increase of 3,217 daily steps (d = 1.03), whereas low attenders increased by 925 (d = 0.40). Attendance had minimal impact in the low theoretical fidelity condition. Follow-up data revealed that step counts were at least somewhat maintained. For self-efficacy, participants in the high, compared with those in the low, theoretical fidelity condition showed greater improvements. Findings highlight the importance of basing activity promotion efforts on theory. The high theoretical fidelity intervention that included cognitive-behavioral strategies targeting self-efficacy was more effective than the low theoretical fidelity intervention, especially for those with high attendance.

Cycling Empirical Antibiotic Therapy in Hospitals: Meta-Analysis and Models

PubMed Central

Abel, Sören; Viechtbauer, Wolfgang; Bonhoeffer, Sebastian

2014-01-01

The rise of resistance together with the shortage of new broad-spectrum antibiotics underlines the urgency of optimizing the use of available drugs to minimize disease burden. Theoretical studies suggest that coordinating empirical usage of antibiotics in a hospital ward can contain the spread of resistance. However, theoretical and clinical studies came to different conclusions regarding the usefulness of rotating first-line therapy (cycling). Here, we performed a quantitative pathogen-specific meta-analysis of clinical studies comparing cycling to standard practice. We searched PubMed and Google Scholar and identified 46 clinical studies addressing the effect of cycling on nosocomial infections, of which 11 met our selection criteria. We employed a method for multivariate meta-analysis using incidence rates as endpoints and find that cycling reduced the incidence rate/1000 patient days of both total infections by 4.95 [9.43–0.48] and resistant infections by 7.2 [14.00–0.44]. This positive effect was observed in most pathogens despite a large variance between individual species. Our findings remain robust in uni- and multivariate metaregressions. We used theoretical models that reflect various infections and hospital settings to compare cycling to random assignment to different drugs (mixing). We make the realistic assumption that therapy is changed when first line treatment is ineffective, which we call “adjustable cycling/mixing”. In concordance with earlier theoretical studies, we find that in strict regimens, cycling is detrimental. However, in adjustable regimens single resistance is suppressed and cycling is successful in most settings. Both a meta-regression and our theoretical model indicate that “adjustable cycling” is especially useful to suppress emergence of multiple resistance. While our model predicts that cycling periods of one month perform well, we expect that too long cycling periods are detrimental. Our results suggest that “adjustable cycling” suppresses multiple resistance and warrants further investigations that allow comparing various diseases and hospital settings. PMID:24968123

Theoretical study for aerial image intensity in resist in high numerical aperture projection optics and experimental verification with one-dimensional patterns

NASA Astrophysics Data System (ADS)

Shibuya, Masato; Takada, Akira; Nakashima, Toshiharu

2016-04-01

In optical lithography, high-performance exposure tools are indispensable to obtain not only fine patterns but also preciseness in pattern width. Since an accurate theoretical method is necessary to predict these values, some pioneer and valuable studies have been proposed. However, there might be some ambiguity or lack of consensus regarding the treatment of diffraction by object, incoming inclination factor onto image plane in scalar imaging theory, and paradoxical phenomenon of the inclined entrance plane wave onto image in vector imaging theory. We have reconsidered imaging theory in detail and also phenomenologically resolved the paradox. By comparing theoretical aerial image intensity with experimental pattern width for one-dimensional pattern, we have validated our theoretical consideration.

Rethinking High School Principal Compensation Practices: An Analysis of Salaries in South Carolina and Theoretical Models

ERIC Educational Resources Information Center

Newman, Tim A.

2012-01-01

This study described the current state of principal salaries in South Carolina and compared the salaries of similar size schools by specific report card performance and demographic variables. Based on the findings, theoretical models were proposed, and comparisons were made with current salary data. School boards, human resource personnel and…

Comparing Simulated and Theoretical Sampling Distributions of the U3 Person-Fit Statistic.

ERIC Educational Resources Information Center

Emons, Wilco H. M.; Meijer, Rob R.; Sijtsma, Klaas

2002-01-01

Studied whether the theoretical sampling distribution of the U3 person-fit statistic is in agreement with the simulated sampling distribution under different item response theory models and varying item and test characteristics. Simulation results suggest that the use of standard normal deviates for the standardized version of the U3 statistic may…

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene

NASA Astrophysics Data System (ADS)

Mackie, Cameron J.; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Mattioda, Andrew L.; Buma, Wybren Jan; Lee, Timothy J.; Tielens, Alexander G. G. M.

2016-08-01

The study of interstellar polycyclic aromatic hydrocarbons (PAHs) relies heavily on theoretically predicted infrared spectra. Most earlier studies use scaled harmonic frequencies for band positions and the double harmonic approximation for intensities. However, recent high-resolution gas-phase experimental spectroscopic studies have shown that the harmonic approximation is not sufficient to reproduce experimental results. In our previous work, we presented the anharmonic theoretical spectra of three linear PAHs, showing the importance of including anharmonicities into the theoretical calculations. In this paper, we continue this work by extending the study to include five non-linear PAHs (benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene), thereby allowing us to make a full assessment of how edge structure, symmetry, and size influence the effects of anharmonicities. The theoretical anharmonic spectra are compared to spectra obtained under matrix isolation low-temperature conditions, low-resolution, high-temperature gas-phase conditions, and high-resolution, low-temperature gas-phase conditions. Overall, excellent agreement is observed between the theoretical and experimental spectra although the experimental spectra show subtle but significant differences.

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene.

PubMed

Mackie, Cameron J; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Mattioda, Andrew L; Buma, Wybren Jan; Lee, Timothy J; Tielens, Alexander G G M

2016-08-28

The study of interstellar polycyclic aromatic hydrocarbons (PAHs) relies heavily on theoretically predicted infrared spectra. Most earlier studies use scaled harmonic frequencies for band positions and the double harmonic approximation for intensities. However, recent high-resolution gas-phase experimental spectroscopic studies have shown that the harmonic approximation is not sufficient to reproduce experimental results. In our previous work, we presented the anharmonic theoretical spectra of three linear PAHs, showing the importance of including anharmonicities into the theoretical calculations. In this paper, we continue this work by extending the study to include five non-linear PAHs (benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene), thereby allowing us to make a full assessment of how edge structure, symmetry, and size influence the effects of anharmonicities. The theoretical anharmonic spectra are compared to spectra obtained under matrix isolation low-temperature conditions, low-resolution, high-temperature gas-phase conditions, and high-resolution, low-temperature gas-phase conditions. Overall, excellent agreement is observed between the theoretical and experimental spectra although the experimental spectra show subtle but significant differences.

Loss of life expectancy derived from a standardized mortality ratio in Denmark, Finland, Norway and Sweden.

PubMed

Skriver, Mette Vinther; Væth, Michael; Støvring, Henrik

2018-01-01

The standardized mortality ratio (SMR) is a widely used measure. A recent methodological study provided an accurate approximate relationship between an SMR and difference in lifetime expectancies. This study examines the usefulness of the theoretical relationship, when comparing historic mortality data in four Scandinavian populations. For Denmark, Finland, Norway and Sweden, data on mortality every fifth year in the period 1950 to 2010 were obtained. Using 1980 as the reference year, SMRs and difference in life expectancy were calculated. The assumptions behind the theoretical relationship were examined graphically. The theoretical relationship predicts a linear association with a slope, [Formula: see text], between log(SMR) and difference in life expectancies, and the theoretical prediction and calculated differences in lifetime expectancies were compared. We examined the linear association both for life expectancy at birth and at age 30. All analyses were done for females, males and the total population. The approximate relationship provided accurate predictions of actual differences in lifetime expectancies. The accuracy of the predictions was better when age was restricted to above 30, and improved if the changes in mortality rate were close to a proportional change. Slopes of the linear relationship were generally around 9 for females and 10 for males. The theoretically derived relationship between SMR and difference in life expectancies provides an accurate prediction for comparing populations with approximately proportional differences in mortality, and was relatively robust. The relationship may provide a useful prediction of differences in lifetime expectancies, which can be more readily communicated and understood.

A Comparative Study of Test Data Dimensionality Assessment Procedures Under Nonparametric IRT Models

ERIC Educational Resources Information Center

van Abswoude, Alexandra A. H.; van der Ark, L. Andries; Sijtsma, Klaas

2004-01-01

In this article, an overview of nonparametric item response theory methods for determining the dimensionality of item response data is provided. Four methods were considered: MSP, DETECT, HCA/CCPROX, and DIMTEST. First, the methods were compared theoretically. Second, a simulation study was done to compare the effectiveness of MSP, DETECT, and…

Studying Dynamics by Magic-Angle Spinning Solid-State NMR Spectroscopy: Principles and Applications to Biomolecules

PubMed Central

Schanda, Paul; Ernst, Matthias

2016-01-01

Magic-angle spinning solid-state NMR spectroscopy is an important technique to study molecular structure, dynamics and interactions, and is rapidly gaining importance in biomolecular sciences. Here we provide an overview of experimental approaches to study molecular dynamics by MAS solid-state NMR, with an emphasis on the underlying theoretical concepts and differences of MAS solid-state NMR compared to solution-state NMR. The theoretical foundations of nuclear spin relaxation are revisited, focusing on the particularities of spin relaxation in solid samples under magic-angle spinning. We discuss the range of validity of Redfield theory, as well as the inherent multi-exponential behavior of relaxation in solids. Experimental challenges for measuring relaxation parameters in MAS solid-state NMR and a few recently proposed relaxation approaches are discussed, which provide information about time scales and amplitudes of motions ranging from picoseconds to milliseconds. We also discuss the theoretical basis and experimental measurements of anisotropic interactions (chemical-shift anisotropies, dipolar and quadrupolar couplings), which give direct information about the amplitude of motions. The potential of combining relaxation data with such measurements of dynamically-averaged anisotropic interactions is discussed. Although the focus of this review is on the theoretical foundations of dynamics studies rather than their application, we close by discussing a small number of recent dynamics studies, where the dynamic properties of proteins in crystals are compared to those in solution. PMID:27110043

Transformation in the pharmaceutical industry--a systematic analysis of operational evidence.

PubMed

Shafiei, Nader; Ford, James L; Morecroft, Charles W; Lisboa, Paulo J; Taylor, Mark J; Mouzughi, Yusra

2013-01-01

Through systematic collection and trending of pharmaceutical data, operational evidence to verify existence of 14 factors affecting the ongoing pharmaceutical transformation has been compiled. These 14 factors are termed transformation triggers. The theoretical evidence in support of these triggers is carried forward from a systematic review of the literature that was conducted previously. Trends in operational evidence and the associated theoretical evidence were compared to identify areas of similarity and contrast. Areas of strong correlation between theoretical evidence and operational evidence included four transformation triggers: a fully integrated pharma network, personalized medicine, translational research, and pervasive computing. Key areas of contrast included three transformation triggers-namely, healthcare management focus, adaptive trials, and regulatory enforcement-for which the operational evidence was stronger than the theoretical evidence. The intent of this paper is to provide proof to demonstrate if there is any operational evidence that supports the 14 transformation triggers previously identified during the theoretical part of this research. The theoretical evidence for these triggers was carried forward to this paper for study from an operational perspective. The practical evidence established in this paper was compared with the corresponding theoretical evidence to identify areas of similarity and difference. This resulted in four triggers that had strong relationship between operational and theoretical evidence; they are a fully integrated pharma network, personalized medicine, translational research, and pervasive computing. The areas of difference included three transformation triggers for which the operational evidence was stronger than the theoretical evidence. These were healthcare management focus, adaptive trials, and regulatory enforcement.

Multispectroscopic and Theoretical Exploration of the Comparative Binding Aspects of Bioflavonoid Fisetin with Triple- and Double-Helical Forms of RNA.

PubMed

Bhuiya, Sutanwi; Haque, Lucy; Goswami, Rapti; Das, Suman

2017-12-14

The interactions of RNA triplex (U.A*U) and duplex (A.U) with naturally occurring flavonoid fisetin (FTN) have been examined at pH 7.0 using various spectroscopic, viscometric, and theoretical studies. Experimental observations showed that the ligand binds with both double- and triple-helical forms of RNA, although the binding affinity is greater for the triplex structure (5.94 × 10 6 M -1 ) compared to that for the duplex counterpart (1.0 × 10 5 M -1 ). Thermal melting experiments revealed that the Hoogsteen base-paired third strand of triplex was stabilized to a greater extent (∼14 °C) compared with the Watson-Crick base-paired second strand (∼4 °C) in the presence of FTN. From fluorimetric study, we observed that U.A*U and A.U primarily bind to the photoproduced tautomer of FTN in the excited state. Steady-state and time-resolved anisotropy measurements illustrate considerable modulations of the spectroscopic properties of the tautomeric FTN within the RNA environment. Viscometric, fluorescence quenching, and thermal melting studies all together support the mode of binding to be intercalation. Theoretical study explains the experimental absorption and emission (dual fluorescence) behavior of FTN along with the excited-state intramolecular proton transfer process.

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

NASA Astrophysics Data System (ADS)

Sogukpinar, Haci; Bozkurt, Ismail

2018-02-01

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

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

PubMed

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

2017-01-01

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

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

NASA Technical Reports Server (NTRS)

Leuner, T. R.

1972-01-01

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

Theoretical Models of Comprehension Skills Tested through a Comprehension Assessment Battery for Primary School Children

ERIC Educational Resources Information Center

Tobia, Valentina; Ciancaleoni, Matteo; Bonifacci, Paola

2017-01-01

In this study, two alternative theoretical models were compared, in order to analyze which of them best explains primary school children's text comprehension skills. The first one was based on the distinction between two types of answers requested by the comprehension test: local or global. The second model involved texts' input modality: written…

"When You're in a Different Country, Things Are More Apparent": Gender and Study Abroad in Mexico

ERIC Educational Resources Information Center

McGivern, Martha B.

2013-01-01

This dissertation bridges the divide between comparative education and international education literature by examining student experiences in study abroad programs to make theoretical arguments about the role of culture in "doing" and "undoing" gender. The "undoing gender" framework in comparative education literature…

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

NASA Technical Reports Server (NTRS)

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

1985-01-01

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

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

PubMed

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

2007-07-19

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

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Optical graphene quantum dots gas sensors: Theoretical study

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

Theoretic derivation of directed acyclic subgraph algorithm and comparisons with message passing algorithm

NASA Astrophysics Data System (ADS)

Ha, Jeongmok; Jeong, Hong

2016-07-01

This study investigates the directed acyclic subgraph (DAS) algorithm, which is used to solve discrete labeling problems much more rapidly than other Markov-random-field-based inference methods but at a competitive accuracy. However, the mechanism by which the DAS algorithm simultaneously achieves competitive accuracy and fast execution speed, has not been elucidated by a theoretical derivation. We analyze the DAS algorithm by comparing it with a message passing algorithm. Graphical models, inference methods, and energy-minimization frameworks are compared between DAS and message passing algorithms. Moreover, the performances of DAS and other message passing methods [sum-product belief propagation (BP), max-product BP, and tree-reweighted message passing] are experimentally compared.

Amplitude-dependent internal friction, hysteretic nonlinearity, and nonlinear oscillations in a magnesite resonator.

PubMed

Nazarov, V E; Kolpakov, A B; Radostin, A V

2012-07-01

The results of experimental and theoretical studies of low-frequency nonlinear acoustics phenomena (amplitude-dependent loss, resonance frequency shifts, and a generation of second and third harmonics) in a magnesite rod resonator are presented. Acceleration and velocity oscillograms of vibrations of the free boundary of the resonator caused by harmonic excitations were measured and analyzed. A theoretical description of the observed amplitude dependences was carried out within the framework of the phenomenological state equations that contain either of the two types of hysteretic nonlinearity (elastic and inelastic). The type of hysteresis and parameters of acoustic nonlinearity of magnesite were established from comparing the experimental measurements with the theoretical dependences. The values of the parameters were anomalously high even when compared to those of other strongly nonlinear polycrystalline materials such as granite, marble, limestone, sandstone, etc.

Vibrational spectroscopic studies and DFT calculations of 4-aminoantipyrine

NASA Astrophysics Data System (ADS)

Swaminathan, J.; Ramalingam, M.; Sethuraman, V.; Sundaraganesan, N.; Sebastian, S.

2009-08-01

The pyrazole derivative, 4-aminoantipyrine (4AAP), used as an intermediate for the synthesis of pharmaceuticals especially antipyretic and analgesic drugs has been analyzed experimentally and theoretically for its vibrational frequencies. The FTIR and FT Raman spectra of the title compound have been compared with the theoretically computed frequencies invoking the standard 6-311g(d,p) and cc-pVDZ basis sets at DFT level of theory (B3LYP). The harmonic vibrational frequencies at B3LYP/cc-pVDZ after appropriate scaling method seem to coincide satisfactorily with the experimental observations rather than B3LYP/6-311g(d,p) results. The theoretical spectrograms for FT-IR and FT-Raman spectra of 4AAP have been also constructed and compared with the experimental spectra. Additionally, thermodynamic data have also been calculated and discussed.

Internationalization, Globalization and Relationship Networks as an Epistemological Framework Based on Comparative Studies in Education

ERIC Educational Resources Information Center

García, Amelia Molina; Lara, José Luis Horacio Andrade

2016-01-01

In this paper we present some thoughts on the epistemological framework of comparative studies in education. We present some concepts on the internationalization, globalization and inter-relation networks, based on Jürgen Schriewer, Immanuel Wallerstein, and Norbert Elias's theoretical concepts. These reflections were built within the framework of…

U.S. Comparative and International Graduate Programs: An Overview of Programmatic Size, Relevance, Philosophy, and Methodology

ERIC Educational Resources Information Center

Drake, Timothy A.

2011-01-01

Previous work has concentrated on the epistemological foundation of comparative and international education (CIE) graduate programs. This study focuses on programmatic size, philosophy, methodology, and pedagogy. It begins by reviewing previous studies. It then provides a theoretical framework and describes the size, relevance, content, and…

Towards a Theoretical Framework for the Comparative Understanding of Globalisation, Higher Education, the Labour Market and Inequality

ERIC Educational Resources Information Center

Kupfer, Antonia

2011-01-01

This paper is a theoretical examination of three major empirical trends that affect many people: globalisation, increasingly close relations between higher education (HE) and labour markets, and increasing social inequality. Its aim is to identify key theoretical resources and their contribution to the development of a comparative theoretical…

Study into penetration speed during laser cutting of brain tissues.

PubMed

Yilbas, Z; Sami, M; Patiroglu, T

1998-01-01

The applications of CO2 continuous-wave lasers in neurosurgery have become important in recent years. Theoretical considerations of laser applicability in medicine are subsequently confirmed experimentally. To obtain precision operation in the laser cutting process, further theoretical developments and experimental studies need to be conducted. Consequently, in the present study, the heat transfer mechanism taking place during laser-tissue interaction is introduced using Fourier theory. The results obtained from the theoretical model are compared with the experimental results. In connection with this, an experiment is designed to measure the penetration speed during the laser cutting process. The measurement is carried out using an optical method. It is found that both results for the penetration speed obtained from the theory and experiment are in a good agreement.

Les Houches 2017: Physics at TeV Colliders Standard Model Working Group Report

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

Andersen, J.R.; et al.

This Report summarizes the proceedings of the 2017 Les Houches workshop on Physics at TeV Colliders. Session 1 dealt with (I) new developments relevant for high precision Standard Model calculations, (II) theoretical uncertainties and dataset dependence of parton distribution functions, (III) new developments in jet substructure techniques, (IV) issues in the theoretical description of the production of Standard Model Higgs bosons and how to relate experimental measurements, (V) phenomenological studies essential for comparing LHC data from Run II with theoretical predictions and projections for future measurements, and (VI) new developments in Monte Carlo event generators.

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

PubMed Central

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

2017-01-01

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

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

PubMed

Underwood, F L; Cadwallader, D E

1978-08-01

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

An Analysis of Machine- and Human-Analytics in Classification.

PubMed

Tam, Gary K L; Kothari, Vivek; Chen, Min

2017-01-01

In this work, we present a study that traces the technical and cognitive processes in two visual analytics applications to a common theoretic model of soft knowledge that may be added into a visual analytics process for constructing a decision-tree model. Both case studies involved the development of classification models based on the "bag of features" approach. Both compared a visual analytics approach using parallel coordinates with a machine-learning approach using information theory. Both found that the visual analytics approach had some advantages over the machine learning approach, especially when sparse datasets were used as the ground truth. We examine various possible factors that may have contributed to such advantages, and collect empirical evidence for supporting the observation and reasoning of these factors. We propose an information-theoretic model as a common theoretic basis to explain the phenomena exhibited in these two case studies. Together we provide interconnected empirical and theoretical evidence to support the usefulness of visual analytics.

Study of winglets applied to biplanes

NASA Technical Reports Server (NTRS)

Gall, P. D.; Smith, H. C.

1985-01-01

This paper examines, both theoretically and experimentally, the possibility of improving the aerodynamic characteristics of a biplane configuration by adding winglets. Theoretical calculations show good agreement with experiment in predicting inviscid drag due to lift. Theoretical and experimental results indicate that the addition of winglets to an optimized biplane configuration can increase the ideal efficiency factor by up to 13 percent, as well as increasing the lift-curve slope and maximum lift coefficient. A theoretical analysis comparing the biplane with an optimized winglet to an equivalent monoplane indicates that the biplane has the potential for a 6.4-percent increase in L/D(max), and 13-percent increase in C(L) to the 3/2-power/C(D), the classical endurance parameter.

Does gratitude enhance prosociality?: A meta-analytic review.

PubMed

Ma, Lawrence K; Tunney, Richard J; Ferguson, Eamonn

2017-06-01

Theoretical models suggest that gratitude is linked to increased prosociality. To date, however, there is a lack of a comprehensive quantitative synthesis of results to support this claim. In this review we aimed to (a) examine the overall strength of the association between gratitude and prosociality, and (b) identify the theoretical and methodological variables that moderate this link. We identified 252 effect sizes from 91 studies across 65 papers-(Total N = 18,342 participants). The present meta-analysis revealed a statistically significant, and moderate positive correlation between gratitude and prosociality (r = .374). This association was significantly larger among studies that assessed reciprocal outcomes relative to nonreciprocal outcomes, and in particular among studies that examined direct -compared with indirect -reciprocity. Studies that examined gratitude as an affective state reported significantly larger effect size studies assessing gratitude as a trait . Studies that examined benefit-triggered gratitude (in response to other's kindness) had a stronger effect that generalized gratitude that focuses on the appreciation of what is valued and cherished in life. Finally, studies that manipulated gratitude in vivo (e.g., economic games) had larger effect sizes compared with those based on recalled incidents when the person felt grateful. We describe the theoretical and practical significance of the results. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

The Effects of Motivational Constructs and Engagements on Mathematics Achievements: A Comparative Study Using TIMSS 2011 Data of Chinese Taipei, Singapore, and the USA

ERIC Educational Resources Information Center

Ker, Hsiang-Wei

2017-01-01

Motivational constructs and students' engagements have great impacts on students' mathematics achievements, yet they have not been theoretically investigated using international large-scale assessment data. This study utilized the mathematics data of the Trends in International Mathematics and Science Study 2011 to conduct a comparative and…

Optimum Laser Beam Characteristics for Achieving Smoother Ablations in Laser Vision Correction.

PubMed

Verma, Shwetabh; Hesser, Juergen; Arba-Mosquera, Samuel

2017-04-01

Controversial opinions exist regarding optimum laser beam characteristics for achieving smoother ablations in laser-based vision correction. The purpose of the study was to outline a rigorous simulation model for simulating shot-by-shot ablation process. The impact of laser beam characteristics like super Gaussian order, truncation radius, spot geometry, spot overlap, and lattice geometry were tested on ablation smoothness. Given the super Gaussian order, the theoretical beam profile was determined following Lambert-Beer model. The intensity beam profile originating from an excimer laser was measured with a beam profiler camera. For both, the measured and theoretical beam profiles, two spot geometries (round and square spots) were considered, and two types of lattices (reticular and triangular) were simulated with varying spot overlaps and ablated material (cornea or polymethylmethacrylate [PMMA]). The roughness in ablation was determined by the root-mean-square per square root of layer depth. Truncating the beam profile increases the roughness in ablation, Gaussian profiles theoretically result in smoother ablations, round spot geometries produce lower roughness in ablation compared to square geometry, triangular lattices theoretically produce lower roughness in ablation compared to the reticular lattice, theoretically modeled beam profiles show lower roughness in ablation compared to the measured beam profile, and the simulated roughness in ablation on PMMA tends to be lower than on human cornea. For given input parameters, proper optimum parameters for minimizing the roughness have been found. Theoretically, the proposed model can be used for achieving smoothness with laser systems used for ablation processes at relatively low cost. This model may improve the quality of results and could be directly applied for improving postoperative surface quality.

Statistical Power for the Comparative Regression Discontinuity Design With a Pretest No-Treatment Control Function: Theory and Evidence From the National Head Start Impact Study.

PubMed

Tang, Yang; Cook, Thomas D

2018-01-01

The basic regression discontinuity design (RDD) has less statistical power than a randomized control trial (RCT) with the same sample size. Adding a no-treatment comparison function to the basic RDD creates a comparative RDD (CRD); and when this function comes from the pretest value of the study outcome, a CRD-Pre design results. We use a within-study comparison (WSC) to examine the power of CRD-Pre relative to both basic RDD and RCT. We first build the theoretical foundation for power in CRD-Pre, then derive the relevant variance formulae, and finally compare them to the theoretical RCT variance. We conclude from this theoretical part of this article that (1) CRD-Pre's power gain depends on the partial correlation between the pretest and posttest measures after conditioning on the assignment variable, (2) CRD-Pre is less responsive than basic RDD to how the assignment variable is distributed and where the cutoff is located, and (3) under a variety of conditions, the efficiency of CRD-Pre is very close to that of the RCT. Data from the National Head Start Impact Study are then used to construct RCT, RDD, and CRD-Pre designs and to compare their power. The empirical results indicate (1) a high level of correspondence between the predicted and obtained power results for RDD and CRD-Pre relative to the RCT, and (2) power levels in CRD-Pre and RCT that are very close. The study is unique among WSCs for its focus on the correspondence between RCT and observational study standard errors rather than means.

New vibro-acoustic paradigms in biological tissues with application to diagnosis of pulmonary disorders

NASA Astrophysics Data System (ADS)

Zhang, Xiangling

The fundamental objective of the present study is to improve our understanding of audible sound propagation in the pulmonary system and torso. A related applied objective is to assess the feasibility of using audible acoustics for diagnosis of specific pulmonary conditions, such as pneumothorax (PTX). To accomplish these objectives, this study includes theoretical, computational and experimental developments aimed at: (1) better identifying the mechanical dynamic properties of soft biological tissues found in the torso region, (2) investigating the mechanisms of sound attenuation that occur when a PTX is present using greatly simplified theoretical and computational models, and (3) exploring the feasibility and utility of more comprehensive and precise computational finite element models of audible sound propagation in the pulmonary system and torso that would aid in related diagnostic developments. Mechanical material properties of soft biological tissue are studied for the low audible frequency range. The sensitivity to shear viscoelastic material constants of theoretical solutions for radiation impedance and surface wave motion are compared. Theoretical solutions are also compared to experimental measurements and numerical results from finite element analysis. It is found that, while prior theoretical solutions for radiation impedance are accurate, use of such measurements to estimate shear viscoelastic constants is not as precise as the use of surface wave measurements. The feasibility of using audible sound for diagnosis of pneumothorax is studied. Simplified one- and two-dimensional theoretical and numerical models of sound transmission through the pulmonary system and chest region to the chest wall surface are developed to more clearly understand the mechanism of energy loss when a pneumothorax is present, relative to a baseline case. A canine study on which these models are based predicts significant decreases in acoustic transmission strength when a pneumothorax is presented, in qualitative agreement with experimental measurements in dogs. Finally, the feasibility of building three-dimensional computational models is studied based on CT images of human subject or combination of the Horsfield airway model with geometry of other parts approximate from medical illustration. Preliminary results from these models show the same trend of acoustic energy loss when a PTX is present.

Numerical Models for Sound Propagation in Long Spaces

NASA Astrophysics Data System (ADS)

Lai, Chenly Yuen Cheung

Both reverberation time and steady-state sound field are the key elements for assessing the acoustic condition in an enclosed space. They affect the noise propagation, speech intelligibility, clarity index, and definition. Since the sound field in a long space is non diffuse, classical room acoustics theory does not apply in this situation. The ray tracing technique and the image source methods are two common models to fathom both reverberation time and steady-state sound field in long enclosures nowadays. Although both models can give an accurate estimate of reverberation times and steady-state sound field directly or indirectly, they often involve time-consuming calculations. In order to simplify the acoustic consideration, a theoretical formulation has been developed for predicting both steady-state sound fields and reverberation times in street canyons. The prediction model is further developed to predict the steady-state sound field in a long enclosure. Apart from the straight long enclosure, there are other variations such as a cross junction, a long enclosure with a T-intersection, an U-turn long enclosure. In the present study, an theoretical and experimental investigations were conducted to develop formulae for predicting reverberation times and steady-state sound fields in a junction of a street canyon and in a long enclosure with T-intersection. The theoretical models are validated by comparing the numerical predictions with published experimental results. The theoretical results are also compared with precise indoor measurements and large-scale outdoor experimental results. In all of previous acoustical studies related to long enclosure, most of the studies are focused on the monopole sound source. Besides non-directional noise source, many noise sources in long enclosure are dipole like, such as train noise and fan noise. In order to study the characteristics of directional noise sources, a review of available dipole source was conducted. A dipole was constructed which was subsequent used for experimental studies. In additional, a theoretical model was developed for predicting dipole sound fields. The theoretical model can be used to study the effect of a dipole source on the speech intelligibility in long enclosures.

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

NASA Astrophysics Data System (ADS)

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

2011-08-01

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

Sibutramine characterization and solubility, a theoretical study

NASA Astrophysics Data System (ADS)

Aceves-Hernández, Juan M.; Nicolás Vázquez, Inés; Hinojosa-Torres, Jaime; Penieres Carrillo, Guillermo; Arroyo Razo, Gabriel; Miranda Ruvalcaba, René

2013-04-01

Solubility data from sibutramine (SBA) in a family of alcohols were obtained at different temperatures. Sibutramine was characterized by using thermal analysis and X-ray diffraction technique. Solubility data were obtained by the saturation method. The van't Hoff equation was used to obtain the theoretical solubility values and the ideal solvent activity coefficient. No polymorphic phenomena were found from the X-ray diffraction analysis, even though this compound is a racemic mixture of (+) and (-) enantiomers. Theoretical calculations showed that the polarisable continuum model was able to reproduce the solubility and stability of sibutramine molecule in gas phase, water and a family of alcohols at B3LYP/6-311++G (d,p) level of theory. Dielectric constant, dipolar moment and solubility in water values as physical parameters were used in those theoretical calculations for explaining that behavior. Experimental and theoretical results were compared and good agreement was obtained. Sibutramine solubility increased from methanol to 1-octanol in theoretical and experimental results.

The highs and lows of theoretical interpretation in animal-metacognition research

PubMed Central

Smith, J. David; Couchman, Justin J.; Beran, Michael J.

2012-01-01

Humans feel uncertain. They know when they do not know. These feelings and the responses to them ground the research literature on metacognition. It is a natural question whether animals share this cognitive capacity, and thus animal metacognition has become an influential research area within comparative psychology. Researchers have explored this question by testing many species using perception and memory paradigms. There is an emerging consensus that animals share functional parallels with humans’ conscious metacognition. Of course, this research area poses difficult issues of scientific inference. How firmly should we hold the line in insisting that animals’ performances are low-level and associative? How high should we set the bar for concluding that animals share metacognitive capacities with humans? This area offers a constructive case study for considering theoretical problems that often confront comparative psychologists. The authors present this case study and address diverse issues of scientific judgement and interpretation within comparative psychology. PMID:22492748

Photonics and spectroscopy in nanojunctions: a theoretical insight

DOE PAGES

Galperin, Michael

2017-04-11

The progress of experimental techniques at the nanoscale in the last decade made optical measurements in current-carrying nanojunctions a reality, thus indicating the emergence of a new field of research coined optoelectronics. Optical spectroscopy of open nonequilibrium systems is a natural meeting point for (at least) two research areas: nonlinear optical spectroscopy and quantum transport, each with its own theoretical toolbox. We review recent progress in the field comparing theoretical treatments of optical response in nanojunctions as is accepted in nonlinear spectroscopy and quantum transport communities. A unified theoretical description of spectroscopy in nanojunctions is presented. Here, we argue thatmore » theoretical approaches of the quantum transport community (and in particular, the Green function based considerations) yield a convenient tool for optoelectronics when the radiation field is treated classically, and that differences between the toolboxes may become critical when studying the quantum radiation field in junctions.« less

Experimental and theoretical IR and Raman spectra of picolinic, nicotinic and isonicotinic acids

NASA Astrophysics Data System (ADS)

Koczoń, P.; Dobrowolski, J. Cz.; Lewandowski, W.; Mazurek, A. P.

2003-07-01

The experimental and theoretical (B3PW91/6-311++G**) vibrational (IR and Raman) spectra of picolinic, nicotinic and isonicotinic acids (pyridine-2-, -3-, and -4-carboxylic acid, respectively) were studied. Three stable calculated structures were found for picolinic acid: the structure with intramolecular hydrogen COOH⋯N bond, and the two without hydrogen bond. For the nicotinic acid two stable theoretical structures differ in orientation of the COOH group with respect to the nitrogen atom, whereas for the isonicotinic acid only one form was stable. The theoretical vibrational spectra of the three acids were interpreted by means of potential energy distributions (PEDs) using VEDA 3 program. Next, selected experimental bands were assigned based on the scaled theoretical wavenumbers. Finally, the wavenumbers and intensities for the three isomeric acids were compared and discussed in terms of location of the carboxylic group.

Multi-scale theoretical investigation of hydrogen storage in covalent organic frameworks.

PubMed

Tylianakis, Emmanuel; Klontzas, Emmanouel; Froudakis, George E

2011-03-01

The quest for efficient hydrogen storage materials has been the limiting step towards the commercialization of hydrogen as an energy carrier and has attracted a lot of attention from the scientific community. Sophisticated multi-scale theoretical techniques have been considered as a valuable tool for the prediction of materials storage properties. Such techniques have also been used for the investigation of hydrogen storage in a novel category of porous materials known as Covalent Organic Frameworks (COFs). These framework materials are consisted of light elements and are characterized by exceptional physicochemical properties such as large surface areas and pore volumes. Combinations of ab initio, Molecular Dynamics (MD) and Grand Canonical Monte-Carlo (GCMC) calculations have been performed to investigate the hydrogen adsorption in these ultra-light materials. The purpose of the present review is to summarize the theoretical hydrogen storage studies that have been published after the discovery of COFs. Experimental and theoretical studies have proven that COFs have comparable or better hydrogen storage abilities than other competitive materials such as MOF. The key factors that can lead to the improvement of the hydrogen storage properties of COFs are highlighted, accompanied with some recently presented theoretical multi-scale studies concerning these factors.

Structure and dynamics of the UO(2)(2+) ion in aqueous solution: an ab initio QMCF MD study.

PubMed

Frick, Robert J; Hofer, Thomas S; Pribil, Andreas B; Randolf, Bernhard R; Rode, Bernd M

2009-11-12

A comprehensive theoretical investigation on the structure and dynamics of the UO(2)(2+) ion in aqueous solution using double-zeta HF level quantum mechanical charge field molecular dynamics is presented. The quantum mechanical region includes two full layers of hydration and is embedded in a large box of explicitly treated water to achieve a realistic environment. A number of different functions, including segmential, radial, and angular distribution functions, are employed together with tilt- and Theta-angle distribution functions to describe the complex structural properties of this ion. These data were compared to recent experimental data obtained from LAXS and EXAFS and results of various theoretical calculations. Some properties were explained with the aid of charge distribution plots for the solute. The solvent dynamics around the ion were investigated using distance plots and mean ligand residence times and the results compared to experimental and theoretical data of related ions.

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

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

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

2016-08-28

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

Impact of a Tutored Theoretical-Practical Training to Develop Undergraduate Students' Skills for the Detection of Caries Lesions: Study Protocol for a Multicenter Controlled Randomized Study.

PubMed

Braga, Mariana Minatel; Lenzi, Tathiane Larissa; Ferreira, Fernanda Rosche; Mendes, Fausto Medeiros; Raggio, Daniela Prócida; Imparato, José Carlos; Bonecker, Marcelo; Magalhães, Ana Carolina; Wang, Linda; Rios, Daniela; Pessan, Juliano Pelim; Duque, Cristiane; Rebelo, Maria Augusta Bessa; Alves Filho, Ary Oliveira; Lima, Marina De Deus Moura; Moura, Marcoeli Silva; De Carli, Alessandro Diogo; Sanabe, Mariane Emi; Cenci, Maximiliano Sergio; Oliveira, Elenara Ferreira; Correa, Marcos Britto; Rocha, Rachel Oliveira; Zenkner, Julio Eduardo; Murisí, Pedroza Uribe; Martignon, Stefania; Lara, Juan Sebastian; Aquino, Fatima Gabriela; Carrillo, Alfredo; Chu, Chun Hung; Deery, Chris; Ricketts, David; Melo, Paulo; Antunes, José Leopoldo Ferreira; Ekstrand, Kim Rud

2017-08-16

Tutored laboratorial activities could be a manner of improving the competency development of students. However, its impact over conventional theoretical classes has not yet been tested. Additionally, different university contexts could influence this issue and should be explored. To assess the impact of a tutored theoretical-practical training for teaching undergraduate students to detect caries lesions as compared with theoretical teaching activities. The impact of these teaching/learning activities will be assessed in terms of efficacy, cost/benefit, retention of knowledge/acquired competences, and student acceptability. Sixteen centers (7 centers from Brazil and 9 centers from other countries throughout the world) are involved in the inclusion of subjects for this protocol. A randomized controlled study with parallel groups will be conducted. One group (control) will be exposed to a 60- to 90-minute conventional theoretical class and the other group (test) will be exposed to the same theoretical class and also a 90-minute laboratory class, including exercises and discussions based on the evaluation of a pool of images and extracted teeth. The mentioned outcomes will be evaluated immediately after the teaching activities and also in medium- and long-term analyses. To compare the long-term outcomes, students who enrolled in the university before the participating students will be interviewed for data collection and these data will be used as a control and compared with the trained group. This stage will be a nonrandomized phase of this study, nested in the main study. Appropriate statistical analysis will be performed according to the aims of this study. Variables related to the centers will also be analyzed and used to model adjustment as possible sources of variability among results. This ongoing study is funded by a Brazilian national funding agency (CNPq- 400736/2014-4). We expect that the tutored theoretical-practical training will improve the undergraduate students' performance in the detection of caries lesions and subsequent treatment decisions, mainly in terms of long-term retention of knowledge. Our hypothesis is that tutored theoretical-practical training is a more cost-effective option for teaching undergraduate students to detect caries lesions. If our hypothesis is confirmed, the use of laboratory training in conjunction with theoretical classes could be used as an educational strategy in Cariology to improve the development of undergraduate students' skills in the detection of caries lesions and clinical decision-making. ©Mariana Minatel Braga, Tathiane Larissa Lenzi, Fernanda Rosche Ferreira, Fausto Medeiros Mendes, Daniela Prócida Raggio, José Carlos Imparato, Marcelo Bonecker, Ana Carolina Magalhães, Linda Wang, Daniela Rios, Juliano Pelim Pessan, Cristiane Duque, Maria Augusta Bessa Rebelo, Ary Oliveira Alves Filho, Marina De Deus Moura Lima, Marcoeli Silva Moura, Alessandro Diogo De Carli, Mariane Emi Sanabe, Maximiliano Sergio Cenci, Elenara Ferreira Oliveira, Marcos Britto Correa, Rachel Oliveira Rocha, Julio Eduardo Zenkner, Pedroza Uribe Murisí, Stefania Martignon, Juan Sebastian Lara, Fatima Gabriela Aquino, Alfredo Carrillo, Chun Hung Chu, Chris Deery, David Ricketts, Paulo Melo, José Leopoldo Ferreira Antunes, Kim Rud Ekstrand, IuSTC Group. Originally published in JMIR Research Protocols (http://www.researchprotocols.org), 16.08.2017.

Application of theoretical methods to increase succinate production in engineered strains.

PubMed

Valderrama-Gomez, M A; Kreitmayer, D; Wolf, S; Marin-Sanguino, A; Kremling, A

2017-04-01

Computational methods have enabled the discovery of non-intuitive strategies to enhance the production of a variety of target molecules. In the case of succinate production, reviews covering the topic have not yet analyzed the impact and future potential that such methods may have. In this work, we review the application of computational methods to the production of succinic acid. We found that while a total of 26 theoretical studies were published between 2002 and 2016, only 10 studies reported the successful experimental implementation of any kind of theoretical knowledge. None of the experimental studies reported an exact application of the computational predictions. However, the combination of computational analysis with complementary strategies, such as directed evolution and comparative genome analysis, serves as a proof of concept and demonstrates that successful metabolic engineering can be guided by rational computational methods.

Tautomerism, molecular structure, intramolecular hydrogen bond, and enol-enol equilibrium of para halo substituted 4,4,4-trifluoro-1-phenyl-1,3-butanedione; Experimental and theoretical studies

NASA Astrophysics Data System (ADS)

Darugar, V. R.; Vakili, M.; Nekoei, A. R.; Tayyari, S. F.; Afzali, R.

2017-12-01

Para halo, X = F, Cl, and Br, substitution effect on tautomerism, keto-enol content, molecular structure, intramolecular hydrogen bonding, and enol-enol equilibrium constants of 4,4,4-trifluoro-1-phenyl-1,3-butanedione, known as trifluorobenzoylacetone (TFBA), have been investigated by means of density functional theory calculations and NMR, IR, and UV-Vis spectroscopic methods. Comparing the calculated and experimental results suggests coexisting of two stable cis-enol forms of titled molecules in comparable proportions in the sample. The theoretical and experimental results show that the equilibrium constants between both stable cis-enol forms of the studied molecules are similar, about 1.1-1.2. According to the AIM calculated results performed at the B3LYP/6-311++G∗∗ level, the target para halo molecules have a hydrogen bond strength of about 18.6 kcal/mol, as a medium hydrogen bond, similar to that of TFBA. The theoretical and experimental results indicate that there is no considerable difference between the hydrogen bond strength of the X-substituted titled molecules.

Microwave-signal generation in a planar Gunn diode with radiation exposure taken into account

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

Obolenskaya, E. S., E-mail: bess009@mail.ru, E-mail: obolensk@rf.unn.ru; Tarasova, E. A.; Churin, A. Yu.

2016-12-15

Microwave-signal generation in planar Gunn diodes with a two-dimensional electron gas, in which we previously studied steady-state electron transport, is theoretically studied. The applicability of a control electrode similar to a field-effect transistor gate to control the parameters of the output diode microwave signal is considered. The results of physical-topological modeling of semiconductor structures with different diode active-region structures, i.e., without a quantum well, with one and two quantum wells separated by a potential barrier, are compared. The calculated results are compared with our previous experimental data on recording Gunn generation in a Schottky-gate field-effect transistor. It is theoretically andmore » experimentally shown that the power of the signal generated by the planar Gunn diode with a quantum well and a control electrode is sufficient to implement monolithic integrated circuits of different functionalities. It is theoretically and experimentally shown that the use of a control electrode on account of the introduction of corrective feedback allows a significant increase in the radiation resistance of a microwave generator with Schottky-gate field-effect transistors.« less

An assessment of some theoretical models used for the calculation of the refractive index of InXGa1-xAs

NASA Astrophysics Data System (ADS)

Engelbrecht, J. A. A.

2018-04-01

Theoretical models used for the determination of the refractive index of InXGa1-XAs are reviewed and compared. Attention is drawn to some problems experienced with some of the models. Models also extended to the mid-infrared region of the electromagnetic spectrum. Theoretical results in the mid-infrared region are then compared to previously published experimental results.

Theory and Simulations of Solar System Plasmas

NASA Technical Reports Server (NTRS)

Goldstein, Melvyn L.

2011-01-01

"Theory and simulations of solar system plasmas" aims to highlight results from microscopic to global scales, achieved by theoretical investigations and numerical simulations of the plasma dynamics in the solar system. The theoretical approach must allow evidencing the universality of the phenomena being considered, whatever the region is where their role is studied; at the Sun, in the solar corona, in the interplanetary space or in planetary magnetospheres. All possible theoretical issues concerning plasma dynamics are welcome, especially those using numerical models and simulations, since these tools are mandatory whenever analytical treatments fail, in particular when complex nonlinear phenomena are at work. Comparative studies for ongoing missions like Cassini, Cluster, Demeter, Stereo, Wind, SDO, Hinode, as well as those preparing future missions and proposals, like, e.g., MMS and Solar Orbiter, are especially encouraged.

Reforming Teaching Globally. Oxford Studies in Comparative Education

ERIC Educational Resources Information Center

Tatto, Maria Teresa, Ed.

2007-01-01

This book seeks to raise the discussion of globalisation's effects on teacher education, development and work, and its reforms and institutions, to a more theoretical and analytical level, and to provide specific examples in the comparative tradition to illustrate teacher policy in the context of education systems' widespread variability and…

Composing across Modes: A Comparative Analysis of Adolescents' Multimodal Composing Processes

ERIC Educational Resources Information Center

Smith, Blaine E.

2017-01-01

Although the shift from page to screen has dramatically redefined conceptions of writing, very little is known about how youth compose with multiple modes in digital environments. Integrating multimodality and multiliteracies theoretical frameworks, this comparative case study examined how urban twelfth-grade students collaboratively composed…

Health inequalities and welfare state regimes: theoretical insights on a public health 'puzzle'.

PubMed

Bambra, Clare

2011-09-01

Welfare states are important determinants of health. Comparative social epidemiology has almost invariably concluded that population health is enhanced by the relatively generous and universal welfare provision of the Scandinavian countries. However, most international studies of socioeconomic inequalities in health have thrown up something of a public health 'puzzle' as the Scandinavian welfare states do not, as would generally be expected, have the smallest health inequalities. This essay outlines and interrogates this puzzle by drawing upon existing theories of health inequalities--artefact, selection, cultural--behavioural, materialist, psychosocial and life course--to generate some theoretical insights. It discusses the limits of these theories in respect to cross-national research; it questions the focus and normative paradigm underpinning contemporary comparative health inequalities research; and it considers the future of comparative social epidemiology.

Theoretical study of diaquamalonatozinc(II) single crystal for applications in non-linear optical devices

NASA Astrophysics Data System (ADS)

Chakraborty, Mitesh; Rai, Vineet Kumar

2017-12-01

The aim of the present paper is to employ theoretical methods to investigate the zero field splitting (ZFS) parameter and to investigate the position of the dopant in the host. These theoretical calculations have been compared with the empirical results. The superposition model (SPM) with the microscopic spin-Hamiltonian (MSH) theory and the coefficient of fractional parentage have been employed to investigate the dopant manganese(II) ion substitution in the diaquamalonatozinc(II) (DAMZ) single crystal. The magnetic parameters, viz. g-tensor and D-tensor, has been determined by using the ORCA program package developed by F Neese et al. The unrestricted Kohn-Sham orbitals-based Pederson-Khanna (PK) as the unperturbed wave function is observed to be the most suitable for the computational calculation of spin-orbit tensor (D^{SO}) of the axial ZFS parameter D. The effects of spin-spin dipolar couplings are taken into account. The unrestricted natural orbital (UNO) is used for the calculation of spin-spin dipolar contributions to the ZFS tensor. A comparative study of the quantum mechanical treatment of Pederson-Khanna (PK) with coupled perturbation (CP) is reported in the present study. The unrestricted Kohn-Sham-based natural orbital with Pederson-Khanna-type of perturbation approach validates the experimental results in the evaluation of ZFS parameters. The theoretical results are appropriate with the experimental ones and indicate the interstitial occupancy of Mn^{2+} ion in the host matrix.

Planning for Coupling Effects in Bitoric Mixed Astigmatism Ablative Treatments.

PubMed

Alpins, Noel; Ong, James K Y; Stamatelatos, George

2017-08-01

To demonstrate how to determine the historical coupling adjustments of bitoric mixed astigmatism ablative treatments and how to use these historical coupling adjustments to adjust future bitoric treatments. The individual coupling adjustments of the myopic and hyperopic cylindrical components of a bitoric treatment were derived empirically from a retrospective study where the theoretical combined treatment effect on spherical equivalent was compared to the actual change in refractive spherical equivalent. The coupling adjustments that provided the best fit in both mean and standard deviation were determined to be the historical coupling adjustments. Theoretical treatments that incorporated the historical coupling adjustments were then calculated. The actual distribution of postoperative spherical equivalent errors was compared to the theoretically adjusted distribution. The study group comprised 242 eyes and included 118 virgin right eyes and 124 virgin left eyes of 155 individuals. For the laser used, the myopic coupling adjustment was -0.02 and the hyperopic coupling adjustment was 0.30, as derived by global nonlinear optimization. This implies that almost no adjustment of the myopic component of the bitoric treatment is necessary, but that the hyperopic component of the bitoric treatment generates a large amount of unintended spherical shift. The theoretically adjusted treatments targeted zero mean spherical equivalent error, as intended, and the distribution of the theoretical spherical equivalent errors had the same spread as the distribution of actual postoperative spherical equivalent errors. Bitoric mixed astigmatism ablative treatments may display non-trivial coupling effects. Historical coupling adjustments should be taken into consideration when planning mixed astigmatism treatments to improve surgical outcomes. [J Refract Surg. 2017;33(8):545-551.]. Copyright 2017, SLACK Incorporated.

In Defence of International Comparative Studies. on the Analytical and Explanatory Power of the Nation State in International Comparative Higher Education Research

ERIC Educational Resources Information Center

Kosmützky, Anna

2015-01-01

Higher education is undergoing a process of globalization and new realities of a globalized higher education world are emerging. Globalization also has a profound impact on higher education research. Global and transnational topics are theoretically and empirically elaborated and seem on the rise, whereas the international comparative outlook…

False Belief Development in Children Who Are Hard of Hearing Compared with Peers with Normal Hearing

ERIC Educational Resources Information Center

Walker, Elizabeth A.; Ambrose, Sophie E.; Oleson, Jacob; Moeller, Mary Pat

2017-01-01

Purpose: This study investigates false belief (FB) understanding in children who are hard of hearing (CHH) compared with children with normal hearing (CNH) at ages 5 and 6 years and at 2nd grade. Research with this population has theoretical significance, given that the early auditory-linguistic experiences of CHH are less restricted compared with…

Experimental and Numerical Study of Spacecraft Contamination Problems Associated With Gas and Gas-Droplet Thruster Plume Flows

DTIC Science & Technology

2006-04-17

of the droplet phase are then used for validation of theoretical models of the gas-droplet plume flow. Based on experimental and numerical results...with the continuous model adequately reproduces the Arrhenius rate at high temperatures but significantly underpredicts the theoretical rate at low...continuous model and discrete model of real gas effects, and the results on the shock -wave stand-off distance were compared with the experimental data of

Enhanced thermoelectric performance of graphene nanoribbon-based devices

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

Hossain, Md Sharafat, E-mail: hossain@student.unimelb.edu.au; Huynh, Duc Hau; Nguyen, Phuong Duc

There have been numerous theoretical studies on exciting thermoelectric properties of graphene nano-ribbons (GNRs); however, most of these studies are mainly based on simulations. In this work, we measure and characterize the thermoelectric properties of GNRs and compare the results with theoretical predictions. Our experimental results verify that nano-structuring and patterning graphene into nano-ribbons significantly enhance its thermoelectric power, confirming previous predictions. Although patterning results in lower conductance (G), the overall power factor (S{sup 2}G) increases for nanoribbons. We demonstrate that edge roughness plays an important role in achieving such an enhanced performance and support it through first principles simulations.more » We show that uncontrolled edge roughness, which is considered detrimental in GNR-based electronic devices, leads to enhanced thermoelectric performance of GNR-based thermoelectric devices. The result validates previously reported theoretical studies of GNRs and demonstrates the potential of GNRs for the realization of highly efficient thermoelectric devices.« less

Comparative thermodynamic studies of aqueous glutaric acid, ammonium sulfate and sodium chloride aerosol at high humidity.

PubMed

Hanford, Kate L; Mitchem, Laura; Reid, Jonathan P; Clegg, Simon L; Topping, David O; McFiggans, Gordon B

2008-10-02

Aerosol optical tweezers are used to simultaneously characterize and compare the hygroscopic properties of two aerosol droplets, one containing inorganic and organic solutes and the second, referred to as the control droplet, containing a single inorganic salt. The inorganic solute is either sodium chloride or ammonium sulfate and the organic component is glutaric acid. The time variation in the size of each droplet (3-7 microm in radius) is recorded with 1 s time resolution and with nanometre accuracy. The size of the control droplet is used to estimate the relative humidity with an accuracy of better than +/-0.09%. Thus, the Kohler curve of the multicomponent inorganic/organic droplet, which characterizes the variation in equilibrium droplet size with relative humidity, can be determined directly. The measurements presented here focus on high relative humidities, above 97%, in the limit of dilute solutes. The experimental data are compared with theoretical treatments that, while ignoring the interactions between the inorganic and organic components, are based upon accurate representations of the activity-concentration relationships of aqueous solutions of the individual salts. The organic component is treated by a parametrized fit to experimental data or by the UNIFAC model and the water activity of the equilibrium solution droplet is calculated using the approach suggested by Clegg, Seinfeld and Brimblecombe or the Zdanovskii-Stokes-Robinson approximation. It is shown that such an experimental strategy, comparing directly droplets of different composition, enables highly accurate measurements of the hygroscopic properties, allowing the theoretical treatments to be rigorously tested. Typical deviations of the experimental measurements from theoretical predictions are shown to be around 1% in equilibrium size, comparable to the variation between the theoretical frameworks considered.

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 new simple local muscle recovery model and its theoretical and experimental validation.

PubMed

Ma, Liang; Zhang, Wei; Wu, Su; Zhang, Zhanwu

2015-01-01

This study was conducted to provide theoretical and experimental validation of a local muscle recovery model. Muscle recovery has been modeled in different empirical and theoretical approaches to determine work-rest allowance for musculoskeletal disorder (MSD) prevention. However, time-related parameters and individual attributes have not been sufficiently considered in conventional approaches. A new muscle recovery model was proposed by integrating time-related task parameters and individual attributes. Theoretically, this muscle recovery model was compared to other theoretical models mathematically. Experimentally, a total of 20 subjects participated in the experimental validation. Hand grip force recovery and shoulder joint strength recovery were measured after a fatiguing operation. The recovery profile was fitted by using the recovery model, and individual recovery rates were calculated as well after fitting. Good fitting values (r(2) > .8) were found for all the subjects. Significant differences in recovery rates were found among different muscle groups (p < .05). The theoretical muscle recovery model was primarily validated by characterization of the recovery process after fatiguing operation. The determined recovery rate may be useful to represent individual recovery attribute.

A Brief History of the Institute of Theoretical Physics in the Chinese Academy of Sciences since 1978

NASA Astrophysics Data System (ADS)

Jinyan, Liu

2014-03-01

The Institute of Theoretical Physics (ITP), Chinese academy of Sciences (CAS), founded in June 1978, is a specialized institute studying major issues in the fundamental research of theoretical physics. ITP has played an important role in the development of theoretical physics in China, especially in organizing and undertaking major national projects, expanding international exchanges and cooperation, and nurturing advanced researchers. My presentation will examine the reasons why ITP was founded in 1978 and why Peng Huanwu and Zhou Guangzhao, two prominent Chinese theorists, were chosen as the first and second directors of ITP. Moreover, I will summarize ITP's scientific activities and achievements in the past 35 years. Last but not least, I will compare ITP with university physics departments and explore its unique characters (both strength and weakness).

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

Galperin, Michael

The progress of experimental techniques at the nanoscale in the last decade made optical measurements in current-carrying nanojunctions a reality, thus indicating the emergence of a new field of research coined optoelectronics. Optical spectroscopy of open nonequilibrium systems is a natural meeting point for (at least) two research areas: nonlinear optical spectroscopy and quantum transport, each with its own theoretical toolbox. We review recent progress in the field comparing theoretical treatments of optical response in nanojunctions as is accepted in nonlinear spectroscopy and quantum transport communities. A unified theoretical description of spectroscopy in nanojunctions is presented. Here, we argue thatmore » theoretical approaches of the quantum transport community (and in particular, the Green function based considerations) yield a convenient tool for optoelectronics when the radiation field is treated classically, and that differences between the toolboxes may become critical when studying the quantum radiation field in junctions.« less

Laser-tissue interaction studies using a modified alexandrite laser

NASA Astrophysics Data System (ADS)

Paterson, Lorna Menzies

This thesis forms a detailed study of the alexandrite laser and its potential in the medical field. Applications suggested include dermatological and dental procedures. This body of work encompasses these areas and touches on wider potential applications. A theoretical model has been developed to explain and predict the reaction of tissue to laser light with the wavelength and temporal profile of the alexandrite laser. The interaction of the fundamental 755 nm radiation with a variety of human tissues was initially studied and further studies carried out on porcine liver with long pulse and Q-switched laser pulses. The results were then compared to an analytical theoretical model and also to the standard de Beer's model of an exponential dependence of the light intensity on the attenuation coefficient of the tissue. The presence of a plume of debris was also taken into account. The interaction of the alexandrite laser output with hard dental material was studied. It was observed that 755 and 378 nm (second harmonic) laser light does not significantly affect healthy enamel or dentine. The selective ablation of carious material at 378 nm was observed. A system to photograph a plume of debris leaving an interaction site, with a known time delay from the moment of irradiation, was developed using a frequency doubled, Q-switched Nd:YAG laser. This system could be used to measure plume velocities and also to observe the different stages of fast interactions, e.g. the different thresholds for water evaporation and tissue removal in infrared irradiation of water rich tissue. The removal of tattoo pigment by the alexandrite laser light was investigated using excised human tattoo sections. The limited number of samples available showed a clearing of the intradermal pigment and professionally tattooed pig skin was then used as a replacement for excised human tattoo samples. Professional tattoo pigment embedded in agar was used to look at the acoustic waves induced by laser irradiation at 755 nm with a pulselength of 180 ns. The acoustic waves produced were detected using a PVDF membrane hydrophone (GEC Marconi) and compared to theoretical results. Pressures of up to 1.4 MPa were produced with irradiances of up to 10.6 MWcm-2 which were comparable to the irradiances used to clear the pigment embedded in human skin. The pressure gradient at these pressures is approximately 1.09x1010 Pam-1 giving a pressure difference of 1.09+/-0.17 MPa over a 100 ?m particle. This is not enough to damage human skin which has a tensile strength of 7.3 MPa. A theoretical model was developed, using the accepted theory of pressure waves in a fluid medium, to predict the amplitude of the pressure waves produced in the samples. The experimental results compared well with the ideal theoretical case. The distribution of the laser energy throughout the samples was modelled with the velocity of the debris plume ejected from the sample surface predicted. This velocity was measured and found to be comparable to the velocity previously calculated theoretically.

Investigating the Impact of a LEGO(TM)-Based, Engineering-Oriented Curriculum Compared to an Inquiry-Based Curriculum on Fifth Graders' Content Learning of Simple Machines

ERIC Educational Resources Information Center

Marulcu, Ismail

2010-01-01

This mixed method study examined the impact of a LEGO-based, engineering-oriented curriculum compared to an inquiry-based curriculum on fifth graders' content learning of simple machines. This study takes a social constructivist theoretical stance that science learning involves learning scientific concepts and their relations to each other. From…

What proportion of prescription items dispensed in community pharmacies are eligible for the New Medicine Service?

PubMed

Wells, Katharine M; Boyd, Matthew J; Thornley, Tracey; Boardman, Helen F

2014-03-07

The payment structure for the New Medicine Service (NMS) in England is based on the assumption that 0.5% of prescription items dispensed in community pharmacies are eligible for the service. This assumption is based on a theoretical calculation. This study aimed to find out the actual proportion of prescription items eligible for the NMS dispensed in community pharmacies in order to compare this with the theoretical assumption. The study also aimed to investigate whether the proportion of prescription items eligible for the NMS is affected by pharmacies' proximity to GP practices. The study collected data from eight pharmacies in Nottingham belonging to the same large chain of pharmacies. Pharmacies were grouped by distance from the nearest GP practice and sampled to reflect the distribution by distance of all pharmacies in Nottingham. Data on one thousand consecutive prescription items were collected from each pharmacy and the number of NMS eligible items recorded. All NHS prescriptions were included in the sample. Data were analysed and proportions calculated with 95% confidence intervals used to compare the study results against the theoretical figure of 0.5% of prescription items being eligible for the NMS. A total of 8005 prescription items were collected (a minimum of 1000 items per pharmacy) of which 17 items were eligible to receive the service. The study found that 0.25% (95% confidence intervals: 0.14% to 0.36%) of prescription items were eligible for the NMS which differs significantly from the theoretical assumption of 0.5%. The opportunity rate for the service was lower, 0.21% (95% confidence intervals: 0.10% to 0.32%) of items, as some items eligible for the NMS did not translate into opportunities to offer the service. Of all the prescription items collected in the pharmacies, 28% were collected by patient representatives. The results of this study show that the proportion of items eligible for the NMS dispensed in community pharmacies is lower than the Department of Health assumption of 0.5%. This study did not find a significant difference in the rate of NMS opportunities between pharmacies located close to GP practices compared to those further away.

Introducing Quantum Mechanics into General Chemistry

NASA Astrophysics Data System (ADS)

Popkowski, Iwona; Bascal, Hafed

2008-10-01

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

Comparative theoretical and experimental study on novel tri-quinoline system and its anticancer studies

NASA Astrophysics Data System (ADS)

Gayathri, Kasirajan; Radhika, Ramachandran; Shankar, Ramasamy; Malathi, Mahalingam; Savithiri, Krishnaswamy; Sparkes, Hazel A.; Howard, Judith A. K.; Mohan, Palathurai Subramaniam

2017-04-01

A novel compound 2-chloro-3,6-bis-(quinolin-8-yloxymethyl)-quinoline 3 bearing a tri-quinoline moiety has been synthesized from 2-chloro-3,6-dimethyl quinoline 1 and 8-hydroxy quinoline 2 using dry acetone and K2CO3 as a base. 3 has been characterized by using FT-IR, FT-Raman, UV-Vis, 1H NMR, 13C NMR spectra and single crystal X-ray diffraction methods. We have also made a combined experimental and theoretical study on the molecular structure, vibrational spectra, NMR, FT-IR, FT-Raman and UV-Vis spectra of 2-chloro-3,6-bis-(quinolin-8-yloxymethyl)-quinoline. The theoretical studies of the title compound have been evaluated by using density functional theory calculations using B3LYP/6-31+G(d,p) and M06-2X/6-31+G(d,p) level of theories. The calculated theoretical values were found to be in good agreement with the experimental findings. The single crystal structure 3 crystallized in the orthorhombic space group Pna21. The compound 3 exhibits higher cytotoxicity in human cervical cancer cell lines (HeLa) than human breast cancer cell lines (MCF7).

Self-assembly in Dipolar Fluids

NASA Astrophysics Data System (ADS)

Ronti, Michela; Kantorovich, Sofia

We are studying low temperature structural transitions in dipolar hard spheres (DHS), combining grand-canonical Monte Carlo simulations and direct analytical theoretical calculations. DHS is characterized by long-range anisotropic interactions: it consists of a point dipole at the center of a hard sphere. We are interested in low temperature and low density phase behaviour of DHS systems. From a theoretical point of view the process of self-assembly is not responsible for a phase transition; this belief was completely reverted by theoretical studies showing that the process of self-assembly is alone capable to induce phase transition. On the other hand in the last years it was proved that no sign of critical behaviour is observed, implementing efficient and tailored Monte Carlo algorithms. Moreover a theoretical approach based on Density Functional Theory was developed: a series of structural transitions were discovered providing evidence of a hierarchy in the structures on cooling. We are performing free-energy calculations in order to draw the phase diagram of DHS model. Comparing the numerical results with the theoretical ones shed light on the scenario of temperature induced structural transitions in magnetic nanocolloids. Etn-COLLDENSE (H2020-MCSA-ITN-2014, Grant No. 642774).

Detection of free nickel monocarbonyl, NiCO: rotational spectrum and structure.

PubMed

Yamazaki, Emi; Okabayashi, Toshiaki; Tanimoto, Mitsutoshi

2004-02-04

Unsaturated transition metal carbonyls are important in processes such as organometallic synthesis, homogeneous catalysis, and photochemical decomposition of organometallics. In particular, a metal monocarbonyl offers a zeroth-order model for interpreting the chemisorption of a CO molecule on a metal surface in catalytic activation processes. Quite large numbers of theoretical papers have appeared which predict spectroscopic and structural properties of transition metal carbonyls. The nickel monocarbonyl NiCO has been one of the metal carbonyls most extensively studied by the theoretical calculations. At least 50 theoretical studies have been published on this simplest transition metal carbonyl up to the present time. However, experimental evidence of NiCO is much more sparse than theoretical predictions, and the actual structure of NiCO has never been determined by any experimental methods. This Communication reports the first preparation of free nickel monocarbonyl and observation of its rotational transitions. The NiCO molecule was generated by the sputtering reaction of a Ni cathode in the presence of CO. The accurate bond lengths of Ni-C and C-O were experimentally determined from isotopic data and were compared with the theoretical predictions for the first time.

Compaction Behavior of Granular Materials

NASA Astrophysics Data System (ADS)

Endicott, Mark R.; Kenkre, V. M.; Glass, S. Jill; Hurd, Alan J.

1996-03-01

We report the results of our recent study of compaction of granular materials. A theoretical model is developed for the description of the compaction of granular materials exemplified by granulated ceramic powders. Its predictions are compared to observations of uniaxial compaction tests of ceramic granules of PMN-PT, spray dried alumina and rutile. The theoretical model employs a volume-based statistical mechanics treatment and an activation analogy. Results of a computer simulation of random packing of discs in two dimensions are also reported. The effect of type of particle size distribution and other parameters of that distribution on the calculated quantities are discussed. We examine the implications of the results of the simulation for the theoretical model.

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

NASA Astrophysics Data System (ADS)

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

2015-10-01

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

A research to reduce interior noise in general aviation airplanes. General aviation interior noise study

NASA Technical Reports Server (NTRS)

Roskam, J.; Muirhead, V. U.; Smith, H. W.; Peschier, T. D.

1977-01-01

The construction, calibration, and properties of a facility for measuring sound transmission through aircraft type panels are described along with the theoretical and empirical methods used. Topics discussed include typical noise source, sound transmission path, and acoustic cabin properties and their effect on interior noise. Experimental results show an average sound transmission loss in the mass controlled frequency region comparable to theoretical predictions. The results also verify that transmission losses in the stiffness controlled region directly depend on the fundamental frequency of the panel. Experimental and theoretical results indicate that increases in this frequency, and consequently in transmission loss, can be achieved by applying pressure differentials across the specimen.

Sometimes-Competing Retrieval (SOCR): A Formalization of the Comparator Hypothesis

ERIC Educational Resources Information Center

Stout, Steven C.; Miller, Ralph R.

2007-01-01

Cue competition is one of the most studied phenomena in associative learning. However, a theoretical disagreement has long stood over whether it reflects a learning or performance deficit. The comparator hypothesis, a model of expression of Pavlovian associations, posits that learning is not subject to competition but that performance reflects a…

Failure of wooden sandwich beam reinforced with glass/epoxy faces

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

Papakaliatakis, G. E.; Zacharopoulos, D. A.

2015-12-31

The mechanical properties and the failure of wooden beam strengthened with two faces from glass/epoxy composite and a wooden beam without strengthening was studied. Stresses and deflections on both beams, which are imposed in three point bending loading. On the idealized geometry of the specimens with detailed nonlinear orthotropic analysis was performed with a finite elements program. The failure study of the wooden beams was performed, applying the criterion of Tsai-Hill. The shear strength of the adhesive was taken into account. All the specimens were tested with three point bending loading and the experimental results were compared to those ofmore » the theoretical approach with the finite elements analysis. Comparing the results, the advantage of strengthened wooden beam against the simple wooden beam becomes obvious. Theoretical predictions were in good agreement with experimental results.« less

High-pressure study of the structural and elastic properties of defect-chalcopyrite HgGa2Se4

NASA Astrophysics Data System (ADS)

Gomis, O.; Vilaplana, R.; Manjón, F. J.; Santamaría-Pérez, D.; Errandonea, D.; Pérez-González, E.; López-Solano, J.; Rodríguez-Hernández, P.; Muñoz, A.; Tiginyanu, I. M.; Ursaki, V. V.

2013-02-01

In this work, we focus on the study of the structural and elastic properties of mercury digallium selenide (HgGa2Se4) which belongs to the family of AB2X4 ordered-vacancy compounds with tetragonal defect chalcopyrite structure. We have carried out high-pressure x-ray diffraction measurements up to 13.2 GPa. Our measurements have been complemented and compared with total-energy ab initio calculations. The equation of state and the axial compressibilities for the low-pressure phase of HgGa2Se4 have been experimentally and theoretically determined and compared to other related ordered-vacancy compounds. The theoretical cation-anion and vacancy-anion distances in HgGa2Se4 have been determined. The internal distance compressibility in HgGa2Se4 has been compared with those that occur in binary HgSe and ɛ-GaSe compounds. It has been found that the Hg-Se and Ga-Se bonds behave in a similar way in the three compounds. It has also been found that bulk compressibility of the compounds decreases following the sequence "ɛ-GaSe > HgGa2Se4 > HgSe." Finally, we have studied the pressure dependence of the theoretical elastic constants and elastic moduli of HgGa2Se4. Our calculations report that the low-pressure phase of HgGa2Se4 becomes mechanically unstable above 13.3 GPa.

Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes

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

Bhaskaran-Nair, Kiran; Kowalski, Karol; Jarrell, Mark

2015-11-05

Polyacenes have attracted considerable attention due to their use in organic based optoelectronic materials. Polyacenes are polycyclic aromatic hydrocarbons composed of fused benzene rings. Key to understanding and design of new functional materials is an understanding of their excited state properties starting with their electron affinity (EA) and ionization potential (IP). We have developed a highly accurate and com- putationally e*fficient EA/IP equation of motion coupled cluster singles and doubles (EA/IP-EOMCCSD) method that is capable of treating large systems and large basis set. In this study we employ the EA/IP-EOMCCSD method to calculate the electron affinity and ionization potential ofmore » naphthalene, anthracene, tetracene, pentacene, hex- acene and heptacene. We have compared our results with other previous theoretical studies and experimental data. Our EA/IP results are in very good agreement with experiment and when compared with the other theoretical investigations our results represent the most accurate calculations as compared to experiment.« less

Novel endophytic yeast Rhodotorula mucilaginosa strain PTD3 I: production of xylitol and ethanol.

PubMed

Bura, Renata; Vajzovic, Azra; Doty, Sharon L

2012-07-01

An endophytic yeast, Rhodotorula mucilaginosa strain PTD3, that was isolated from stems of hybrid poplar was found to be capable of production of xylitol from xylose, of ethanol from glucose, galactose, and mannose, and of arabitol from arabinose. The utilization of 30 g/L of each of the five sugars during fermentation by PTD3 was studied in liquid batch cultures. Glucose-acclimated PTD3 produced enhanced yields of xylitol (67% of theoretical yield) from xylose and of ethanol (84, 86, and 94% of theoretical yield, respectively) from glucose, galactose, and mannose. Additionally, this yeast was capable of metabolizing high concentrations of mixed sugars (150 g/L), with high yields of xylitol (61% of theoretical yield) and ethanol (83% of theoretical yield). A 1:1 glucose:xylose ratio with 30 g/L of each during double sugar fermentation did not affect PTD3's ability to produce high yields of xylitol (65% of theoretical yield) and ethanol (92% of theoretical yield). Surprisingly, the highest yields of xylitol (76% of theoretical yield) and ethanol (100% of theoretical yield) were observed during fermentation of sugars present in the lignocellulosic hydrolysate obtained after steam pretreatment of a mixture of hybrid poplar and Douglas fir. PTD3 demonstrated an exceptional ability to ferment the hydrolysate, overcome hexose repression of xylose utilization with a short lag period of 10 h, and tolerate sugar degradation products. In direct comparison, PTD3 had higher xylitol yields from the mixed sugar hydrolysate compared with the widely studied and used xylitol producer Candida guilliermondii.

N-Sulfinylimine compounds, R-NSO: a chemistry family with strong temperament

NASA Astrophysics Data System (ADS)

Romano, R. M.; Della Védova, C. O.

2000-04-01

In this review, an update on the structural properties and theoretical studies of N-sulfinylimine compounds (R-NSO) is reported. They were deduced using several experimental techniques: gas-electron diffraction (GED), X-ray diffraction, 17O NMR, ultraviolet-visible absorption spectroscopy (UV-Vis), FTIR (including matrix studies of molecular randomisation) and Raman (including pre-resonant Raman spectra). Data are compared with those obtained by theoretical calculations. With these tools, excited state geometry using the time-dependent theory was calculated for these kinds of compounds. The existence of pre-resonant Raman effect was reported recently for R-NSO compounds. The configuration of R-NSO compounds was checked for this series confirming the existence of only one syn configuration. This finding is corroborated by theoretical calculations. The method of preparation is also summarised.

[Experimental and theoretical studies on radiation protective effect of a lighter non-lead protective apron].

PubMed

Takano, Yoshihisa; Okazaki, Keiichiro; Ono, Koji; Kai, Michiaki

2005-07-20

Non-lead aprons using composite materials are often used for radiation protective aprons instead of heavy lead aprons. However, the protective effect of the lighter, non-lead aprons has not been well evaluated, and it is not yet clear how they compare with lead aprons. Therefore, we investigated the protective performance of non-lead aprons theoretically and experimentally by comparing them with lead aprons under clinical conditions. We measured the energy spectra for direct and scattered X-rays passing through protective aprons or not, and measured doses with glass dosimeters for validation of theoretical calculations based on the energy spectra. We found that the protective effect of non-lead aprons was higher than that of lead aprons at X-ray of tube voltages of 70-100 kV, which are often used for radiography and fluorography. This demonstrated that the non-lead aprons are more useful in many situations than heavy lead aprons.

Simulations of vortices in a star-shaped plate with an artificial pin

NASA Astrophysics Data System (ADS)

Miyoshi, Hiroki; Ito, Atsuki; Dang, Vu The; Thanh Huy, Ho; Hayashi, Masahiko; Kato, Masaru; Ishida, Takekazu

2017-07-01

Although a triangular vortex lattice is stable in a bulk type-II superconductor, exotic vortex configurations are expected to appear in a small superconducting plate. Theoretical calculations on vortex structures in a star-shaped superconducting plate have been given in our preceding work. In this work, we extended our theoretical studies to the case of having an artificial pin. We performed the Ginzburg-Landau (GL) calculations systematically to compare with the pin-free case by using the finite element method. We found that a vortex tends to accommodate preferentially in an aritificial pin in the star-shaped plate. We found a systematic evolution of vortex structure with increaseing magnetic field. We compare our theoretical calculations with vortices in a star-shaped Mo80Ge20 plate with an artificial pin and without an artificial pin obtained by a scanning SQUID microscope. We reconstructed the vortex image on the sample surface by using the inverse Biot-Savart law and the Fourier transformation.

Micro-satellite for space debris observation by optical sensors

NASA Astrophysics Data System (ADS)

Thillot, Marc; Brenière, Xavier; Midavaine, Thierry

2017-11-01

The purpose of this theoretical study carried out under CNES contract is to analyze the feasibility of small space debris detection and classification with an optical sensor on-board micro-satellite. Technical solutions based on active and passive sensors are analyzed and compared. For the most appropriated concept an optimization was made and theoretical performances in terms of number of detection versus class of diameter were calculated. Finally we give some preliminary physical sensor features to illustrate the concept (weight, volume, consumption,…).

Uncertainties on exclusive diffractive Higgs boson and jet production at the LHC

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

Dechambre, A.; CEA/IRFU/Service de physique des particules, CEA/Saclay; Kepka, O.

2011-03-01

Two theoretical descriptions of exclusive diffractive jets and Higgs production at the LHC were implemented into the FPMC generator: the Khoze, Martin, Ryskin model and the Cudell, Hernandez, Ivanov, Dechambre exclusive model. We then study the uncertainties. We compare their predictions to the CDF measurement and discuss the possibility of constraining the exclusive Higgs production at the LHC with early measurements of exclusive jets. We show that the present theoretical uncertainties can be reduced with such data by a factor of 5.

Experimental Cross Sections of Fission Fragments of Thorium-232 Irradiated with Medium-Energy Protons

NASA Astrophysics Data System (ADS)

Libanova, O. N.; Golubeva, E. S.; Ermolaev, S. V.; Matushko, V. L.; Botvina, A. S.

2018-05-01

This paper is focused on fission of Th-232 nuclei induced by protons with energies ranging from 20 to 140 MeV. This energy range is the most informative for studying the competition between asymmetric and symmetric fission modes. Experimental cross sections of production of radionuclides in thorium targets have been determined a year after irradiation. The corresponding theoretical values are calculated using the cascade-evaporation-fission model. The theoretical and experimental cross sections (literature data included) are compared.

A Comparative Theoretical and Computational Study on Robust Counterpart Optimization: II. Probabilistic Guarantees on Constraint Satisfaction

PubMed Central

Li, Zukui; Floudas, Christodoulos A.

2012-01-01

Probabilistic guarantees on constraint satisfaction for robust counterpart optimization are studied in this paper. The robust counterpart optimization formulations studied are derived from box, ellipsoidal, polyhedral, “interval+ellipsoidal” and “interval+polyhedral” uncertainty sets (Li, Z., Ding, R., and Floudas, C.A., A Comparative Theoretical and Computational Study on Robust Counterpart Optimization: I. Robust Linear and Robust Mixed Integer Linear Optimization, Ind. Eng. Chem. Res, 2011, 50, 10567). For those robust counterpart optimization formulations, their corresponding probability bounds on constraint satisfaction are derived for different types of uncertainty characteristic (i.e., bounded or unbounded uncertainty, with or without detailed probability distribution information). The findings of this work extend the results in the literature and provide greater flexibility for robust optimization practitioners in choosing tighter probability bounds so as to find less conservative robust solutions. Extensive numerical studies are performed to compare the tightness of the different probability bounds and the conservatism of different robust counterpart optimization formulations. Guiding rules for the selection of robust counterpart optimization models and for the determination of the size of the uncertainty set are discussed. Applications in production planning and process scheduling problems are presented. PMID:23329868

A synthesis, X-ray crystallographic and vibrational studies of guanidinium o-nitrobenzoate hydrate. New NLO crystal in guanidinium nitrobenzoate family

NASA Astrophysics Data System (ADS)

Drozd, Marek; Daszkiewicz, Marek

2018-06-01

According to literature data the two crystals are known: guanidinium m-nitrobenzoate and guanidinium p-nitrobenzoate. Both compounds belong to noncetrosymmetric crystallographic systems are consider as second order generators in nonlinear optic (NLO). For each of these crystals the detailed crystallographic, theoretical calculations and vibrational studies were performed. It is interesting that nitrobenzoic acid create tree variety of compounds ((2) ortho-, (3) meta- and (4) para-) what any data for third member of guanidinium nitrobenzoate crystal were not known. The guanidinium o-nitrobenzoate hydrate crystal was synthesized first time. The performed X-ray crystallographic study shown that crystal belongs to space group without macroscopic symmetry center. Additionally, the vibrational spectra (intensities, frequencies and PED analysis) of investigated compound are presented. These results are compared with theoretical calculations for equilibrium geometry and vibrational properties. Furthermore, the results of the theoretical approach include HOMO and LUMO energies and first order hyperpolarizability were obtained, also. On the basis of these data the crystal was classified as second order generator. All obtained results are compared with previous literature data of guanidinium m-nitrobenzoate and guanidinium p-nitrobenzoate compounds. Surprisingly, each of examined crystal belongs to different crystallographic system and shows different vibrational properties.

Molecular structure, spectroscopic studies, and coppersbnd oxygen bond strength of α-methyl and α-ethyl derivatives of copper (II) acetylacetonate; Experimental and theoretical approach

NASA Astrophysics Data System (ADS)

Seyedkatouli, Seyedabdollah; Vakili, Mohammad; Tayyari, Sayyed Faramarz; Afzali, Raheleh

2018-05-01

This paper presents a combined experimental and theoretical study on the Cusbnd O bond strength of copper (II) α-methylacetylacetonate, Cu(3-Meacac)2, and copper (II) α-ethylacetylacetonate, Cu(3-Etacac)2, complexes in comparison to that in copper (II) acetylacetonate, Cu(acac)2. For this purpose, the molecular structure, UV spectra, and complete vibrational assignment of target molecules were investigated by DFT, Natural Bond Orbital (NBO) theory, and Atoms-in-Molecules (AIM) analysis at the B3LYP/6-311G* level of theory. The mentioned results are compared with those in Cu(acac)2. Fourier transform-Raman, IR, and UV spectra of these complexes have been also recorded. A complete assignment of the observed band frequencies has been done. All theoretical and experimental spectroscopic results are consisting with a stronger metal-oxygen bond in Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes compared with Cu(acac)2. In addition, these results confirm that there is no significant difference between the Cusbnd O bond strength of the Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes.

Proof test of the computer program BUCKY for plasticity problems

NASA Technical Reports Server (NTRS)

Smith, James P.

1994-01-01

A theoretical equation describing the elastic-plastic deformation of a cantilever beam subject to a constant pressure is developed. The theoretical result is compared numerically to the computer program BUCKY for the case of an elastic-perfectly plastic specimen. It is shown that the theoretical and numerical results compare favorably in the plastic range. Comparisons are made to another research code to further validate the BUCKY results. This paper serves as a quality test for the computer program BUCKY developed at NASA Johnson Space Center.

Ecosystem Consequences of Contrasting Flow Regimes in an Urban Effects Stream Mesocosm Study

EPA Science Inventory

A stream mesocosm experiment was conducted to study the ecosystem-wide effects of two replicated flow hydrograph treatments programmed in an attempt to compare a simulated predevelopment condition to the theoretical changes that new development brings, while accounting for engine...

Analytical and experimental study of structurally efficient composite hat-stiffened panels loaded in axial compression

NASA Technical Reports Server (NTRS)

Williams, J. G.; Mikulus, M. M., Jr.

1976-01-01

Structural efficiency studies were made to determine the weight saving potential of graphite/epoxy composite structures for compression panel applications. Minimum weight hat-stiffened and open corrugation configurations were synthesized using a nonlinear mathematical programming technique. Selected configurations were built and tested to study local and Euler buckling characteristics. Test results for 23 panels critical in local buckling and six panels critical in Euler buckling are compared with analytical results obtained using the BUCLASP-2 branched plate buckling program. A weight efficiency comparison is made between composite and aluminum compression panels using metal test data generated by the NACA. Theoretical studies indicate that potential weight savings of up to 50% are possible for composite hat-stiffened panels when compared with similar aluminum designs. Weight savings of 32% to 42% were experimentally achieved. Experience suggests that most of the theoretical weight saving potential is available if design deficiencies are eliminated and strict fabrication control is exercised.

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

Treesearch

John A. Sturos

1973-01-01

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

Theoretical calculations of positron annihilation characteristics in inorganic solids -- Recent advances and problems

NASA Astrophysics Data System (ADS)

Sob, M.; Sormann, H.; Kuriplach, J.

Principles and applications of positron annihilation spectroscopy to electronic structure and defect studies are briefly reviewed and some recent advances and pending problems are illustrated by specific examples. In particular, it turns out that the sensitivity of calculated momentum densities of electron-positron annihilation pairs (MDAP) to the choice of electron crystal potential is higher or comparable to its sensitivity with respect to the choice of description of the electron-positron interaction. As a result, it is very hard to distinguish between various electron-positron interaction theories on the basis of the comparison of theoretical and experimental MDAPs. Furthermore, the positron affinity is determined theorttically for several systems having a band gap (semiconductors, insulators). It appears that the calculated positron affinities are significantly underestimated when compared to experimental data and, apparently, electron-positron interactions in such systems are not described satisfactorily by contemporary theoretical approaches. The above examples are related rather to electronic structure studies, but positrons are often used to investigate various open-volume defects in solids, which is dealt with in the last illustration. A non-selfconsistent computational technique suitable for the theoretical examination of configurations having large number (thousands) of non-equivalent atoms has been updated recently to treat non-periodic solids. It is based on the superposition of atomic densities in order to approximate the electronic density of the system studied. Though the charge redistribution due to selfconsistency effects is neglected, positron annihilation characteristics are determined quite reasonably. This allows for studying properties of extended defects like grain boundaries (and other interfaces), dislocations, precipitates, etc., which is very helpful when interpreting experimental positron annihilation data. Our technique is demonstrated for the case of nanocrystalline Ni where realistic atomic configurations are taken from large-scale molecular dynamics simulations.

Student Engagement with Artefacts and Scientific Ideas in a Laboratory and a Concept-Mapping Activity

ERIC Educational Resources Information Center

Hamza, Karim Mikael; Wickman, Per-Olof

2013-01-01

The purpose of this study is to use a comparative approach to scrutinize the common assumption that certain school science activities are theoretical and therefore particularly suited for engaging students with scientific ideas, whereas others are practical and, thus, not equally conducive to engagement with scientific ideas. We compared two…

Acceptance- versus Change-Based Pain Management: The Role of Psychological Acceptance

ERIC Educational Resources Information Center

Blacker, Kara J.; Herbert, James D.; Forman, Evan M.; Kounios, John

2012-01-01

This study compared two theoretically opposed strategies for acute pain management: an acceptance-based and a change-based approach. These two strategies were compared in a within-subjects design using the cold pressor test as an acute pain induction method. Participants completed a baseline pain tolerance assessment followed by one of the two…

Differences in the Organisation of Apprenticeship in Europe: Findings of a Comparative Evaluation Study

ERIC Educational Resources Information Center

Rauner, Felix; Wittig, Wolfgang

2010-01-01

This article presents a comparative analysis of governance structures in the dual vocational education and training (VET) systems of Austria, Denmark, Germany and Switzerland. First a theoretical framework for the classification of plural systems such as dual apprenticeship training is discussed. It is argued that governance in VET can be…

The Development of a Comparative Appraisal of Perceived Resources and Demands for Principals

ERIC Educational Resources Information Center

Maerz, Drew Rory

2011-01-01

The purpose of this study was to develop the Comparative Appraisal of perceived Resources and Demands for Principals (CARD-P), which is used for appraising perceived stress in the elementary school principalship. An appraisal-based definition of stress was derived from literature and used as the theoretical framework for creating the instrument.…

Towards Further Development of HRD as an Academic Discipline: Comparing HRD Research Published in HRD and Mainstream Journals

ERIC Educational Resources Information Center

Wasti, S. Arzu; Poell, Rob F.

2006-01-01

This study reviews 125 HRD-focused articles published in two major HRD journals and ten mainstream SSCI journals across a six-year timeframe (1998-2003). It compares theoretical frameworks and methodologies employed in these different outlets, also looking at differences between US and European articles. Several differences in theoretical…

Access to Vocational Training in Three Sectors of the European Economy. Comparative Analysis. 2nd Edition. CEDEFOP Panorama.

ERIC Educational Resources Information Center

Lassibille, Gerard; Paul, Jean-Jacques

This report presents findings of a study of the theoretical and practical methods of access to continuing vocational training. It summarizes six reports that compare the following: the construction sector in Spain, France, Italy, and Luxembourg; the banking, insurance, commerce, and administration sectors in Germany, Ireland, the Netherlands, and…

Environmental security control of resource utilization of shale gas' drilling cuttings containing heavy metals.

PubMed

Wang, Chao-Qiang; Lin, Xiao-Yan; Zhang, Chun; Mei, Xu-Dong

2017-09-01

The overall objective of this research project was to investigate the heavy metals environmental security control of resource utilization of shale gas' drilling cuttings. To achieve this objective, we got through theoretical calculation and testing, ultimately and preliminarily determine the content of heavy metals pollutants, and compared with related standards at domestically and abroad. The results indicated that using the second Fike's law, the theoretical model of the release amount of heavy metal can be made, and the groundwater environmental risk as main point compared with soil. This study can play a role of standard guidance on environmental security control of drilling cuttings resource utilization by the exploration and development of shale gas in our country.

Zirconia dental implants degradation by confocal Raman microspectroscopy: analytical simulation and experiments

PubMed Central

Djaker, Nadia; Wulfman, Claudine; Sadoun, Michaël; Lamy de la Chapelle, Marc

2013-01-01

Subsurface hydrothermal degradation of yttria stabilized tetragonal zirconia polycrystals (3Y-TZP) is presented. Evaluation of low temperature degradation (LTD) phase transformation induced by aging in 3Y-TZP is experimentally studied by Raman confocal microspectroscopy. A non-linear distribution of monoclinic volume fraction is determined in depth by using different pinhole sizes. A theoretical simulation is proposed based on the convolution of the excitation intensity profile and the Beer-Lambert law (optical properties of zirconia) to compare between experiment and theory. The calculated theoretical degradation curves matche closely to the experimental ones. Surface transformation (V0) and transformation factor in depth (T) are obtained by comparing simulation and experience for each sample with nondestructive optical sectioning. PMID:23667788

The Observational and Theoretical Tidal Radii of Globular Clusters in M87

NASA Astrophysics Data System (ADS)

Webb, Jeremy J.; Sills, Alison; Harris, William E.

2012-02-01

Globular clusters have linear sizes (tidal radii) which theory tells us are determined by their masses and by the gravitational potential of their host galaxy. To explore the relationship between observed and expected radii, we utilize the globular cluster population of the Virgo giant M87. Unusually deep, high signal-to-noise images of M87 are used to measure the effective and limiting radii of approximately 2000 globular clusters. To compare with these observations, we simulate a globular cluster population that has the same characteristics as the observed M87 cluster population. Placing these simulated clusters in the well-studied tidal field of M87, the orbit of each cluster is solved and the theoretical tidal radius of each cluster is determined. We compare the predicted relationship between cluster size and projected galactocentric distance to observations. We find that for an isotropic distribution of cluster velocities, theoretical tidal radii are approximately equal to observed limiting radii for R gc < 10 kpc. However, the isotropic simulation predicts a steep increase in cluster size at larger radii, which is not observed in large galaxies beyond the Milky Way. To minimize the discrepancy between theory and observations, we explore the effects of orbital anisotropy on cluster sizes, and suggest a possible orbital anisotropy profile for M87 which yields a better match between theory and observations. Finally, we suggest future studies which will establish a stronger link between theoretical tidal radii and observed radii.

Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study.

PubMed

Arshad, Muhammad Nadeem; Bibi, Aisha; Mahmood, Tariq; Asiri, Abdullah M; Ayub, Khurshid

2015-04-03

We report here a comparative theoretical and experimental study of four triazine-based hydrazone derivatives. The hydrazones are synthesized by a three step process from commercially available benzil and thiosemicarbazide. The structures of all compounds were determined by using the UV-Vis., FT-IR, NMR (1H and 13C) spectroscopic techniques and finally confirmed unequivocally by single crystal X-ray diffraction analysis. Experimental geometric parameters and spectroscopic properties of the triazine based hydrazones are compared with those obtained from density functional theory (DFT) studies. The model developed here comprises of geometry optimization at B3LYP/6-31G (d, p) level of DFT. Optimized geometric parameters of all four compounds showed excellent correlations with the results obtained from X-ray diffraction studies. The vibrational spectra show nice correlations with the experimental IR spectra. Moreover, the simulated absorption spectra also agree well with experimental results (within 10-20 nm). The molecular electrostatic potential (MEP) mapped over the entire stabilized geometries of the compounds indicated their chemical reactivates. Furthermore, frontier molecular orbital (electronic properties) and first hyperpolarizability (nonlinear optical response) were also computed at the B3LYP/6-31G (d, p) level of theory.

A three-model comparison of the relationship between quality, satisfaction and loyalty: an empirical study of the Chinese healthcare system

PubMed Central

2012-01-01

Background Previous research has addressed the relationship between customer satisfaction, perceived quality and customer loyalty intentions in consumer markets. In this study, we test and compare three theoretical models of the quality–satisfaction–loyalty relationship in the Chinese healthcare system. Methods This research focuses on hospital patients as participants in the process of healthcare procurement. Empirical data were obtained from six Chinese public hospitals in Shanghai. A total of 630 questionnaires were collected in two studies. Study 1 tested the research instruments, and Study 2 tested the three models. Confirmatory factor analysis was used to assess the scales’ construct validity by testing convergent and discriminant validity. A structural equation model (SEM) specified the distinctions between each construct. A comparison of the three theoretical models was conducted via AMOS analysis. Results The results of the SEM demonstrate that quality and satisfaction are distinct concepts and that the first model (satisfaction mediates quality and loyalty) is the most appropriate one in the context of the Chinese healthcare environment. Conclusions In this study, we test and compare three theoretical models of the quality–satisfaction–loyalty relationship in the Chinese healthcare system. Findings show that perceived quality improvement does not lead directly to customer loyalty. The strategy of using quality improvement to maintain patient loyalty depends on the level of patient satisfaction. This implies that the measurement of patient experiences should include topics of importance for patients’ satisfaction with health care services. PMID:23198824

A three-model comparison of the relationship between quality, satisfaction and loyalty: an empirical study of the Chinese healthcare system.

PubMed

Lei, Ping; Jolibert, Alain

2012-11-30

Previous research has addressed the relationship between customer satisfaction, perceived quality and customer loyalty intentions in consumer markets. In this study, we test and compare three theoretical models of the quality-satisfaction-loyalty relationship in the Chinese healthcare system. This research focuses on hospital patients as participants in the process of healthcare procurement. Empirical data were obtained from six Chinese public hospitals in Shanghai. A total of 630 questionnaires were collected in two studies. Study 1 tested the research instruments, and Study 2 tested the three models. Confirmatory factor analysis was used to assess the scales' construct validity by testing convergent and discriminant validity. A structural equation model (SEM) specified the distinctions between each construct. A comparison of the three theoretical models was conducted via AMOS analysis. The results of the SEM demonstrate that quality and satisfaction are distinct concepts and that the first model (satisfaction mediates quality and loyalty) is the most appropriate one in the context of the Chinese healthcare environment. In this study, we test and compare three theoretical models of the quality-satisfaction-loyalty relationship in the Chinese healthcare system. Findings show that perceived quality improvement does not lead directly to customer loyalty. The strategy of using quality improvement to maintain patient loyalty depends on the level of patient satisfaction. This implies that the measurement of patient experiences should include topics of importance for patients' satisfaction with health care services.

Modelling excitonic-energy transfer in light-harvesting complexes

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

Kramer, Tobias; Kreisbeck, Christoph

The theoretical and experimental study of energy transfer in photosynthesis has revealed an interesting transport regime, which lies at the borderline between classical transport dynamics and quantum-mechanical interference effects. Dissipation is caused by the coupling of electronic degrees of freedom to vibrational modes and leads to a directional energy transfer from the antenna complex to the target reaction-center. The dissipative driving is robust and does not rely on fine-tuning of specific vibrational modes. For the parameter regime encountered in the biological systems new theoretical tools are required to directly compare theoretical results with experimental spectroscopy data. The calculations require tomore » utilize massively parallel graphics processor units (GPUs) for efficient and exact computations.« less

Outer crust of nonaccreting cold neutron stars

NASA Astrophysics Data System (ADS)

Rüster, Stefan B.; Hempel, Matthias; Schaffner-Bielich, Jürgen

2006-03-01

The properties of the outer crust of nonaccreting cold neutron stars are studied by using modern nuclear data and theoretical mass tables, updating in particular the classic work of Baym, Pethick, and Sutherland. Experimental data from the atomic mass table from Audi, Wapstra, and Thibault of 2003 are used and a thorough comparison of many modern theoretical nuclear models, both relativistic and nonrelativistic, is performed for the first time. In addition, the influences of pairing and deformation are investigated. State-of-the-art theoretical nuclear mass tables are compared to check their differences concerning the neutron drip line, magic neutron numbers, the equation of state, and the sequence of neutron-rich nuclei up to the drip line in the outer crust of nonaccreting cold neutron stars.

Simulation Study on the Deflection Response of the 921A Steel thin plate under Explosive Impact Load

NASA Astrophysics Data System (ADS)

Zhang, Yu-Xiang; Chen, Fang; Han, Yan

2018-03-01

The Ship cabin would be subject to high-intensity shock wave load when it is attacked by anti-ship weapons, causing its side board damaged. The time course of the deflection of the thin plate made of 921A steel in different initial conditions under the impact load is researched by theoretical analysis and numerical simulation. According to the theory of elastic-plastic deformation of the thin plate, the dynamic response equation of the thin plate under the explosion impact load is established with the method of energy, and the theoretical calculation value is compared with the result from the simulation method. It proved that the theoretical calculation method has better reliability and accuracy in different boundary size.

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

NASA Astrophysics Data System (ADS)

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

2004-06-01

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

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

PubMed

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

2012-03-07

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

Towards clarification of convergent concepts: sense of coherence, will to meaning, locus of control, learned helplessness and hardiness.

PubMed

Sullivan, G C

1993-11-01

The multidisciplinary field of stress and stress-related health outcomes has generated theoretical and practical knowledge which is of interest to nurses. Theoretical developments which have assumed a prominent role in the study of stress, health and coping include the identification of various 'stress buffers' several of which bear a strong conceptual resemblance to one another. Antonovsky has developed a Salutogenic Model of stress and resistance, which is presented in this paper. The model's central concept, the sense of coherence, is described and analysed. The sense of coherence, with its three components (meaningfulness, comprehensibility and manageability), is then compared and contrasted with similar concepts. The convergent theoretical notions which are distinguished from Antonovsky's coherence are: will to meaning, locus of control, learned helplessness and hardiness. It is hoped that this analysis will provide greater conceptual clarity for nurses who study and use these concepts in education, practice or research.

Behaviours and influence factors of radon progeny in three typical dwellings.

PubMed

Li, Hongzhao; Zhang, Lei; Guo, Qiuju

2011-03-01

To investigate the behaviours and influence factors of radon progeny in rural dwellings in China, site measurements of radon equilibrium factor, unattached fraction and some important indoor environmental factors, such as aerosol concentration, aerosol size distribution and ventilation rate, were carried out in three typical types of dwellings, and a theoretical study was also performed synchronously. Good consistency between the results of site measurements and the theoretical calculation on equilibrium factor F and unattached fraction f(p) was achieved. Lower equilibrium factor and higher unattached fraction in mud or cave houses were found compared to those in brick houses, and it was suggested by the theoretical study that the smaller aerosol size distribution in mud or cave houses might be the main reason for what was observed. The dose conversion factor in the mud houses and the cave houses may be higher than that in brick houses.

Theoretical and experimental studies of 3β-acetoxy-5α-cholestan-6-one oxime

NASA Astrophysics Data System (ADS)

Khan, Azhar U.; Avecillia, Fernando; Malik, Nazia; Khan, Md. Shahzad; Khan, Mohd Shahid; Mushtaque, Md.

2016-10-01

Steroidal oxime (3β-acetoxy-5α-cholestan- 6-one oxime) has been synthesized using microwave-induced reaction in 3.5 min using saturated steroidal ketone and aqueous hydroxylamine hydrochloride in ethanol. The structure of the compound was elucidated by UV, IR, 1H NMR and X-ray single crystal structure. The computational quantum chemical studies like, IR, UV analysis were performed by density functional theory (DFT) at Becke-3-Lee-Yang-Parr(B3LYP) exchange-correlation functional in combination with 6-31++G(d,p) basis sets. The harmonic vibrational frequencies, the optimized geometric parameters have been interpreted and compared with experimental values. Theoretical wavelength at 214.88 cm-1 correspond to the experimental value 214.0 cm-1. The nature of this transition is n → π*. The theoretical results are in good agreement with experiment results.

Theoretical and experimental studies of electric field distribution in N-polar GaN/AlGaN/GaN heterostructures

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

Gladysiewicz, M., E-mail: marta.gladysiewicz@pwr.edu.pl; Janicki, L.; Kudrawiec, R.

2015-12-28

Electric field distribution in N-polar GaN(channel)/AlGaN/GaN(buffer) heterostructures was studied theoretically by solving Schrodinger and Poisson equations in a self-consistent manner for various boundary conditions and comparing results of these calculations with experimental data, i.e., measurements of electric field in GaN(channel) and AlGaN layers by electromodulation spectroscopy. A very good agreement between theoretical calculations and experimental data has been found for the Fermi-level located at ∼0.3 eV below the conduction band at N-polar GaN surface. With this surface boundary condition, the electric field distribution and two dimensional electron gas concentration are determined for GaN(channel)/AlGaN/GaN(buffer) heterostructures of various thicknesses of GaN(channel) and AlGaNmore » layers.« less

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Fitting observed and theoretical choices - women's choices about prenatal diagnosis of Down syndrome.

PubMed

Seror, Valerie

2008-05-01

Choices regarding prenatal diagnosis of Down syndrome - the most frequent chromosomal defect - are particularly relevant to decision analysis, since women's decisions are based on the assessment of their risk of carrying a child with Down syndrome, and involve tradeoffs (giving birth to an affected child vs procedure-related miscarriage). The aim of this study, based on face-to-face interviews with 78 women aged 25-35 with prior experience of pregnancy, was to compare the women' expressed choices towards prenatal diagnosis with those derived from theoretical models of choice (expected utility theory, rank-dependent theory, and cumulative prospect theory). The main finding obtained in this study was that the cumulative prospect model fitted the observed choices best: both subjective transformation of probabilities and loss aversion, which are basic features of the cumulative prospect model, have to be taken into account to make the observed choices consistent with the theoretical ones.

Slingram EMI prospection: Are vertical orientated devices a suitable solution in archaeological and pedological prospection?

NASA Astrophysics Data System (ADS)

Thiesson, Julien; Rousselle, Gabrielle; Simon, François Xavier; Tabbagh, Alain

2011-12-01

Electromagnetic induction (EMI) is one of the geophysical techniques widely used in soil studies, the slingram devices being held horizontally over the soil surface, i.e. with the coils located at the same height above the ground surface. Our study aims assessing the abilities of slingram devices when held vertically. 1D and 3D modelling have been achieved in order to compare the theoretical responses of vertical devices to the horizontal ones. Some comparative surveys were also undertaken in archaeological contexts to confirm the reliability of theoretical conclusions. Both approaches show that vertical slingram devices are suitable for survey and can constitute an alternative to the usual horizontal orientation. We give a table in Appendix A which contains the calibration coefficient allowing transforming of the values given by some of commercially available devices which would be advantageous to use in vertical orientation

Experimental investigation of effective parameters on signal enhancement in spark assisted laser induced breakdown spectroscopy

NASA Astrophysics Data System (ADS)

Hassanimatin, M. M.; Tavassoli, S. H.

2018-05-01

A combination of electrical spark and laser induced breakdown spectroscopy (LIBS), which is called spark assisted LIBS (SA-LIBS), has shown its capability in plasma spectral emission enhancement. The aim of this paper is a detailed study of plasma emission to determine the effect of plasma and experimental parameters on increasing the spectral signal. An enhancement ratio of SA-LIBS spectral lines compared with LIBS is theoretically introduced. The parameters affecting the spectral enhancement ratio including ablated mass, plasma temperature, the lifetime of neutral and ionic spectral lines, plasma volume, and electron density are experimentally investigated and discussed. By substitution of the effective parameters, the theoretical spectral enhancement ratio is calculated and compared with the experimental one. Two samples of granite as a dielectric and aluminum as a metal at different laser pulse energies are studied. There is a good agreement between the calculated and the experimental enhancement ratio.

Development of Matlab Simulink model for dynamics analysis of passive suspension system for lightweight vehicle

NASA Astrophysics Data System (ADS)

Jamali, M. S.; Ismail, K. A.; Taha, Z.; Aiman, M. F.

2017-10-01

In designing suitable isolators to reduce unwanted vibration in vehicles, the response from a mathematical model which characterizes the transmissibility ratio of the input and output of the vehicle is required. In this study, a Matlab Simulink model is developed to study the dynamic behaviour performance of passive suspension system for a lightweight electric vehicle. The Simulink model is based on the two degrees of freedom system quarter car model. The model is compared to the theoretical plots of the transmissibility ratios between the amplitudes of the displacements and accelerations of the sprung and unsprung masses to the amplitudes of the ground, against the frequencies at different damping values. It was found that the frequency responses obtained from the theoretical calculations and from the Simulink simulation is comparable to each other. Hence, the model may be extended to a full vehicle model.

Intermolecular vs molecule–substrate interactions: A combined STM and theoretical study of supramolecular phases on graphene/Ru(0001)

PubMed Central

Roos, Michael; Uhl, Benedikt; Künzel, Daniela; Hoster, Harry E; Groß, Axel

2011-01-01

Summary The competition between intermolecular interactions and long-range lateral variations in the substrate–adsorbate interaction was studied by scanning tunnelling microscopy (STM) and force field based calculations, by comparing the phase formation of (sub-) monolayers of the organic molecules (i) 2-phenyl-4,6-bis(6-(pyridin-3-yl)-4-(pyridin-3-yl)pyridin-2-yl)pyrimidine (3,3'-BTP) and (ii) 3,4,9,10-perylene tetracarboxylic-dianhydride (PTCDA) on graphene/Ru(0001). For PTCDA adsorption, a 2D adlayer phase was formed, which extended over large areas, while for 3,3'-BTP adsorption linear or ring like structures were formed, which exclusively populated the areas between the maxima of the moiré structure of the buckled graphene layer. The consequences for the competing intermolecular interactions and corrugation in the adsorption potential are discussed and compared with the theoretical results. PMID:22003444

Comparing decision making between cancer patients and the general population: thoughts, emotions, or social influence?

PubMed

Yang, Z Janet; McComas, Katherine A; Gay, Geri K; Leonard, John P; Dannenberg, Andrew J; Dillon, Hildy

2012-01-01

This study extends a risk information seeking and processing model to explore the relative effect of cognitive processing strategies, positive and negative emotions, and normative beliefs on individuals' decision making about potential health risks. Most previous research based on this theoretical framework has examined environmental risks. Applying this risk communication model to study health decision making presents an opportunity to explore theoretical boundaries of the model, while also bringing this research to bear on a pressing medical issue: low enrollment in clinical trials. Comparative analysis of data gathered from 2 telephone surveys of a representative national sample (n = 500) and a random sample of cancer patients (n = 411) indicated that emotions played a more substantive role in cancer patients' decisions to enroll in a potential trial, whereas cognitive processing strategies and normative beliefs had greater influences on the decisions of respondents from the national sample.

Inflight Characterization of the Cassini Spacecraft Propellant Slosh and Structural Frequencies

NASA Technical Reports Server (NTRS)

Lee, Allan Y.; Stupik, Joan

2015-01-01

While there has been extensive theoretical and analytical research regarding the characterization of spacecraft propellant slosh and structural frequencies, there have been limited studies to compare the analytical predictions with measured flight data. This paper uses flight telemetry from the Cassini spacecraft to get estimates of high-g propellant slosh frequencies and the magnetometer boom frequency characteristics, and compares these values with those predicted by theoretical works. Most Cassini attitude control data are available at a telemetry frequency of 0.5 Hz. Moreover, liquid sloshing is attenuated by propellant management device and attitude controllers. Identification of slosh and structural frequency are made on a best-effort basis. This paper reviews the analytical approaches that were used to predict the Cassini propellant slosh frequencies. The predicted frequencies are then compared with those estimated using telemetry from selected Cassini burns where propellant sloshing was observed (such as the Saturn Orbit Insertion burn).

A theoretical study of the spheroidal droplet evaporation in forced convection

NASA Astrophysics Data System (ADS)

Li, Jie; Zhang, Jian

2014-11-01

In many applications, the shape of a droplet may be assumed to be an oblate spheroid. A theoretical study is conducted on the evaporation of an oblate spheroidal droplet under forced convection conditions. Closed-form analytical expressions of the mass evaporation rate for an oblate spheroid are derived, in the regime of controlled mass-transfer and heat-transfer, respectively. The variation of droplet size during the evaporation process is presented in the regime of shrinking dynamic model. Comparing with the droplets having the same surface area, an increase in the aspect ratio enhances the mass evaporation rate and prolongs the burnout time.

High lying energy positions of doubly (2p ns) 1,3P° and (2p nd) 1,3P° excited states of the beryllium atom

NASA Astrophysics Data System (ADS)

Sakho, I.

2011-12-01

The Screening Constant by Unit Nuclear Charge (SCUNC) method is used to study (2p ns) 1,3P° and (2p nd) 1,3P° autoionizing states of the beryllium atom. Energy positions are reported up to n=20. In addition, resonance widths of the (2p ns) 1P° states also presented. The current results compared very well to available theoretical and experimental literature values up to n=15. The accurate data presented in this work may be of interest for future experimental and theoretical studies in the photoabsorption spectrum of Be.

Losses in radial inflow turbines

NASA Technical Reports Server (NTRS)

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

1976-01-01

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

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

NASA Technical Reports Server (NTRS)

Ku, C.-P. Roger

1994-01-01

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

Study of polarization properties of fiber-optics probes with use of a binary phase plate.

PubMed

Alferov, S V; Khonina, S N; Karpeev, S V

2014-04-01

We conduct a theoretical and experimental study of the distribution of the electric field components in the sharp focal domain when rotating a zone plate with a π-phase jump placed in the focused beam. Comparing the theoretical and experimental results for several kinds of near-field probes, an analysis of the polarization sensitivity of different types of metal-coated aperture probes is conducted. It is demonstrated that with increasing diameter of the non-metal-coated tip part there occurs an essential redistribution of sensitivity in favor of the transverse electric field components and an increase of the probe's energy throughput.

Transmission electron diffraction determination of the Ge(001)-(2 × 1) surface structure

NASA Astrophysics Data System (ADS)

Collazo-Davila, C.; Grozea, D.; Landree, E.; Marks, L. D.

1997-04-01

The lateral displacements in the Ge(001)-(2 × 1) surface reconstruction have been determined using transmission electron diffraction (TED). The best-fit model includes displacements extending six layers into the bulk. The atomic positions found agree with X-ray studies to within a few hundredths of an ångström. With the positions determined so precisely, it is suggested that the Ge(001)-(2 × 1) surface can now serve as a standard for comparison with theoretical surface structure calculations. The results from the currently available theoretical studies on the surface are compared with the experimentally determined structure.

Study of inelastic e-Cd and e-Zn collisions

NASA Astrophysics Data System (ADS)

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

2016-09-01

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

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

NASA Astrophysics Data System (ADS)

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

2005-02-01

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

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

NASA Astrophysics Data System (ADS)

Kurban, Mustafa; Gündüz, Bayram

2017-06-01

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

Theoretical Study of the Photolysis Mechanisms of Methylpentaphenyldimetallanes (Ph₃MM'Ph₂Me; M, M' = Si and Ge).

PubMed

Su, Shih-Hao; Su, Ming-Der

2018-06-04

The mechanisms of the photolysis reactions are studied theoretically at the M06-2X/6-311G(d) level of theory, using the four types of group 14 molecules that have the general structure, Ph₃M⁻M'Ph₂Me (M and M' = Si and Ge), as model systems. This study provides the first theoretical evidence for the mechanisms of these photorearrangements of compounds that contain a M⁻M' single bond. The model investigations indicate that the preferred reaction route for the photolysis reactions is, as follows: reactant → Franck-Condon (FC) region → minimum (triplet) → transition state (triplet) → triplet/singlet intersystem crossing → photoproducts (both di-radicals and singlets). The theoretical findings demonstrate that the formation of radicals results from reactions of the triplet states of these reactants. This could be because both the atomic radius and the chemical properties of silicon and germanium are quite similar to each other and compared to other group 14 elements, their photolytic mechanisms are nearly the same. The results for the photolytic mechanisms that are studied in this work are consistent with the available experimental observations and allow for a number of predictions for other group 14 dimetallane analogues to be made.

Polarimetric scattering behavior of materials at terahertz frequencies

NASA Astrophysics Data System (ADS)

DiGiovanni, David Anthony

Terahertz spectroscopic techniques have long been used to characterize the electromagnetic behavior of materials for use in radar, astronomy, and remote sensing applications. Spectroscopic information is valuable, but additional information about materials is present in the polarization of the scattered radiation. This thesis has investigated the polarimetric scattering behavior of various rough dielectric and metallic materials from 100 GHz to 1.55 THz. Common building materials and terrain, such as sand, gravel, soil, concrete, and roofing shingles, were studied. In order to obtain a better understanding of basic rough surface scattering phenomenology in this region of the spectrum, roughened metal and plastic samples were studied as well. The scattering behavior of these materials was studied as a function of incident angle, roughness, frequency, and polarization. Theoretical scattering models were used to compare measured results to theoretical predictions. Good agreement was observed between scattering measurements and theoretical predictions based on the small perturbation theory for the roughened metal surfaces. However, a substantial disagreement was observed for the rough dielectric surfaces and is discussed.

Finite plate thickness effects on the Rayleigh-Taylor instability in elastic-plastic materials

NASA Astrophysics Data System (ADS)

Polavarapu, Rinosh; Banerjee, Arindam

2017-11-01

The majority of theoretical studies have tackled the Rayleigh-Taylor instability (RTI) problem in solids using an infinitely thick plate. Recent theoretical studies by Piriz et al. (PRE 95, 053108, 2017) have explored finite thickness effects. We seek to validate this recent theoretical estimate experimentally using our rotating wheel RTI experiment in an accelerated elastic-plastic material. The test section consists of a container filled with air and mayonnaise (a non-Newtonian emulsion) with an initial perturbation between two materials. The plate thickness effects are studied by varying the depth of the soft-solid. A set of experiments is run by employing different initial conditions with different container dimensions. Additionally, the effect of acceleration rate (driving pressure rise time) on the instability threshold with reference to the finite thickness will also be inspected. Furthermore, the experimental results are compared to the analytical strength models related to finite thickness effects on RTI. Authors acknowledge financial support from DOE-SSAA Grant # DE-NA0003195 and LANL subcontract #370333.

Suitability of frequency modulated thermal wave imaging for skin cancer detection-A theoretical prediction.

PubMed

Bhowmik, Arka; Repaka, Ramjee; Mulaveesala, Ravibabu; Mishra, Subhash C

2015-07-01

A theoretical study on the quantification of surface thermal response of cancerous human skin using the frequency modulated thermal wave imaging (FMTWI) technique has been presented in this article. For the first time, the use of the FMTWI technique for the detection and the differentiation of skin cancer has been demonstrated in this article. A three dimensional multilayered skin has been considered with the counter-current blood vessels in individual skin layers along with different stages of cancerous lesions based on geometrical, thermal and physical parameters available in the literature. Transient surface thermal responses of melanoma during FMTWI of skin cancer have been obtained by integrating the heat transfer model for biological tissue along with the flow model for blood vessels. It has been observed from the numerical results that, flow of blood in the subsurface region leads to a substantial alteration on the surface thermal response of the human skin. The alteration due to blood flow further causes a reduction in the performance of the thermal imaging technique during the thermal evaluation of earliest melanoma stages (small volume) compared to relatively large volume. Based on theoretical study, it has been predicted that the method is suitable for detection and differentiation of melanoma with comparatively large volume than the earliest development stages (small volume). The study has also performed phase based image analysis of the raw thermograms to resolve the different stages of melanoma volume. The phase images have been found to be clearly individuate the different development stages of melanoma compared to raw thermograms. Copyright © 2015 Elsevier Ltd. All rights reserved.

Linking Mechanisms of Work-Family Conflict and Segmentation

ERIC Educational Resources Information Center

Michel, Jesse S.; Hargis, Michael B.

2008-01-01

Despite the abundance of work and family research, few studies have compared the linking mechanisms specified in theoretical models of work-family conflict and segmentation. Accordingly, the current study provides a greater degree of empirical clarity concerning the interplay of work and family by directly examining the indirect effects of…

Predictors of Stress-Related Growth in Parents of Children with ADHD

ERIC Educational Resources Information Center

Finzi-Dottan, Ricky; Triwitz, Yael Segal; Golubchik, Pavel

2011-01-01

This study was designed to investigate stress-related growth in 71 parents of children with ADHD, compared with 80 parents of non-clinical children. Adopting Tedeschi and Calhoun's (2004) theoretical framework for predicting personal growth, the study investigated the contribution of emotional intelligence (individual characteristics), social…

Particle in a Disk: A Spectroscopic and Computational Laboratory Exercise Studying the Polycyclic Aromatic Hydrocarbon Corannulene

ERIC Educational Resources Information Center

Frey, E. Ramsey; Sygula, Andrzej; Hammer, Nathan I.

2014-01-01

This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…

Beginning Teachers' Perceptions of In-School and In-Profession Mentoring Relationships

ERIC Educational Resources Information Center

Greiman, Bradley C.; Torres, Robert M.; Burris, Scott; Kitchel, Tracy

2007-01-01

The purpose of this study was to compare two different formal mentoring relationships based on the perceptions of beginning teachers regarding their dyadic interactions. Kram's mentor role theory and Byrne's similarity-attraction paradigm served as the theoretical foundation for the study. The specific variables of interest included psychosocial…

INTERPERSONAL RELATIONSHIPS--A REVIEW. UTAH STUDIES IN VOCATIONAL REHABILITATION.

ERIC Educational Resources Information Center

JORGENSEN, GARY Q.; RUSHLAU, PERRY J.

THIS MONOGRAPH IS A REVIEW OF SELECTED LITERATURE IN THE AREA OF INTERPERSONAL RELATIONSHIPS, WHICH HAS RELEVANCE TO THE CLIENT-COUNSELOR INTERACTION. THE STUDIES HAVE BEEN TREATED WITHIN THE FRAMEWORK OF MCGRATH'S DESCRIPTIVE MODEL FOR INTERPERSONAL RELATIONSHIPS. COMPARATIVE ANALYSIS OF THEORETICAL APPROACHES HAS YIELDED TWO LINES OF EVIDENCE…

Theory, Method, and Triangulation in the Study of Street Children.

ERIC Educational Resources Information Center

Lucchini, Riccardo

1996-01-01

Describes how a comparative study of street children in Montevideo (Uruguay), Rio de Janeiro, and Mexico City contributes to a synergism between theory and method. Notes how theoretical approaches of symbolic interactionism, genetic structuralism, and habitus theory complement interview, participant observation, and content analysis methods;…

Relapse and Recurrence Prevention in the Treatment for Adolescents with Depression Study

ERIC Educational Resources Information Center

Simons, Anne D.; Rohde, Paul; Kennard, Betsy D.; Robins, Michele

2005-01-01

Relapse and recurrence in adolescent depression are important problems. Much less is known about relapse prevention compared to the acute treatment of depression in adolescents. Based on previous research, theoretical predictions, and clinical experience, the Treatment for Adolescents With Depression Study (TADS) protocol was designed to determine…

Investigating Addiction in the Changing Universe

PubMed Central

Dastoury, Mojgan; Aminaee, Tayebe; Ghaumi, Raheleh

2014-01-01

The process of globalization as the most significant characteristic of modern era is facilitated by several factors including Information Technology, the industry of production and distribution of information, the flow of goods, services, human beings, capitals, information and etc. This phenomenon, along with the complex and various identities and life styles created by the national and transnational determinants, has widely changed the nature of social phenomena, including addition. The present study aims to investigate the contribution of sociological studies in the field of addiction during 2001 to 2011 in Iran. This is done through performing content analysis on 41 peer reviewed papers. The selected samples were surveyed and compared according to theoretical frameworks and the social groups under study. The results showed that the analyzed papers extensively overlooked the process of contemporary social changes in Iran which could be caused either by the theoretical basis of the studies or the social groups under study. Following the theoretical views of previous decades, these papers largely considered addiction as a type of social deviation and misbehavior related to the men living in urban areas. PMID:25363096

Experimental (FT-IR, FT-Raman, 1H, 13C NMR) and theoretical study of alkali metal 2-aminobenzoates

NASA Astrophysics Data System (ADS)

Samsonowicz, M.; Świsłocka, R.; Regulska, E.; Lewandowski, W.

2008-09-01

The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 2-aminobenzoic acid was studied by the methods of molecular spectroscopy. The vibrational (FT-IR, FT-Raman) and NMR ( 1H and 13C) spectra for 2-aminobenzoic acid and its alkali metal salts were recorded. The assignment of vibrational spectra was done on the basis of literature data, theoretical calculations and our previous experience. Characteristic shifts of bands and changes in intensities of bands along the metal series were observed. The changes of chemical shifts of protons ( 1H NMR) and carbons ( 13C NMR) in the series of studied alkali metal 2-aminobenzoates were observed too. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G ∗∗ basis set. Geometric aromaticity indices, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR and Raman spectra were obtained. The calculated parameters were compared to experimental characteristic of studied compounds.

Improving the Factor Structure of Psychological Scales

PubMed Central

Zhang, Xijuan; Savalei, Victoria

2015-01-01

Many psychological scales written in the Likert format include reverse worded (RW) items in order to control acquiescence bias. However, studies have shown that RW items often contaminate the factor structure of the scale by creating one or more method factors. The present study examines an alternative scale format, called the Expanded format, which replaces each response option in the Likert scale with a full sentence. We hypothesized that this format would result in a cleaner factor structure as compared with the Likert format. We tested this hypothesis on three popular psychological scales: the Rosenberg Self-Esteem scale, the Conscientiousness subscale of the Big Five Inventory, and the Beck Depression Inventory II. Scales in both formats showed comparable reliabilities. However, scales in the Expanded format had better (i.e., lower and more theoretically defensible) dimensionalities than scales in the Likert format, as assessed by both exploratory factor analyses and confirmatory factor analyses. We encourage further study and wider use of the Expanded format, particularly when a scale’s dimensionality is of theoretical interest. PMID:27182074

MALDI-MS analysis and theoretical evaluation of olanzapine as a UV laser desorption ionization (LDI) matrix.

PubMed

Musharraf, Syed Ghulam; Ameer, Mariam; Ali, Arslan

2017-01-05

Matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) being soft ionization technique, has become a method of choice for high-throughput analysis of proteins and peptides. In this study, we have explored the potential of atypical anti-psychotic drug olanzapine (OLZ) as a matrix for MALDI-MS analysis of peptides aided with the theoretical studies. Seven small peptides were employed as target analytes to check performance of olanzapine and compared with conventional MALDI matrix α-cyano-4-hydroxycinnamic acid (HCCA). All peptides were successfully detected when olanzapine was used as a matrix. Moreover, peptides angiotensin Ι and angiotensin ΙΙ were detected with better S/N ratio and resolution with this method as compared to their analysis by HCCA. Computational studies were performed to determine the thermochemical properties of olanzapine in order to further evaluate its similarity to MALDI matrices which were found in good agreement with the data of existing MALDI matrices. Copyright © 2016. Published by Elsevier B.V.

Excitation functions of heavy ion induced nuclear reactions between 16O ion beam and natural copper: Measurements, analysis and its applicability in TLA study

NASA Astrophysics Data System (ADS)

Chowdhury, D. P.; Guin, R.; Saha, S. K.; Sudersanan, M.

2003-11-01

Experimental cross sections of a number of reaction channels of 16O ion induced reactions on natural copper target have been determined at different energies in the range of 50-110 MeV of 16O projectile by stacked foil activation technique. The cross sections have been compared with theoretical calculations using the computer code ALICE-91. The experimental values compared reasonably well with the corresponding theoretical estimates. The results indicate no significant role of incomplete fusion process in the 16O induced reactions on natural copper in the energy range of ⩽7 MeV/nucleon. As heavy ion beam produces an extremely narrow layer of activities in the surface of a material, these reactions could be useful for thin layer activation (TLA) study. The purpose of this work is to apply heavy ion activation in TLA technique for the study of surface wear with increased sensitivity.

From Weber to Parsons and Shutz: The Eclipse of History in Modern Social Theory.

ERIC Educational Resources Information Center

Zaret, David

1980-01-01

Compares the relationship between theoretical synthesis and historical research in light of research by Max Weber, Talcott Parsons, and Alfred Schutz. Traces theoretical developments within one subfield of sociology (action theory) and relates these developments to research problems confronting contemporary theoretical work in sociology. (DB)

An experimental and theoretical vibrational study of interaction of adenine and thymine with artificial seawaters: A prebiotic chemistry experiment.

PubMed

Anizelli, Pedro R; Baú, João P T; Nabeshima, Henrique S; da Costa, Marcello F; de Santana, Henrique; Zaia, Dimas A M

2014-05-21

Nucleic acid bases play important roles in living beings. Thus, their interaction with salts the prebiotic Earth could be an important issue for the understanding of origin of life. In this study, the effect of pH and artificial seawaters on the structure of adenine and thymine was studied via parallel determinations using FT-IR, Raman spectroscopy and theoretical calculations. Thymine and adenine lyophilized in solutions at basic and acidic conditions showed characteristic bands of the enol-imino tautomer due to the deprotonation and the hydrochloride form due to protonation, respectively. The interaction of thymine and adenine with different seawaters representative of different geological periods on Earth was also studied. In the case of thymine a strong interaction with Sr(2+) promoted changes in the Raman and infrared spectra. For adenine changes in infrared and Raman spectra were observed in the presence of salts from all seawaters tested. The experimental results were compared to theoretical calculations, which showed structural changes due to the presence of ions Na(+), Mg(2+), Ca(2+) and Sr(2+) of artificial seawaters. For thymine the bands arising from C4=C5 and C6=O stretching were shifted to lower values, and for adenine, a new band at 1310cm(-1) was observed. The reactivity of adenine and thymine was studied by comparing changes in nucleophilicity and energy of the HOMO orbital. Copyright © 2014 Elsevier B.V. All rights reserved.

Game Theoretic Approach to Post-Docked Satellite Control

NASA Technical Reports Server (NTRS)

Hiramatsu, Takashi; Fitz-Coy, Norman G.

2007-01-01

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

Transonic Flow Past Cone Cylinders

NASA Technical Reports Server (NTRS)

Solomon, George E

1955-01-01

Experimental results are presented for transonic flow post cone-cylinder, axially symmetric bodies. The drag coefficient and surface Mach number are studied as the free-stream Mach number is varied and, wherever possible, the experimental results are compared with theoretical predictions. Interferometric results for several typical flow configurations are shown and an example of shock-free supersonic-to-subsonic compression is experimentally demonstrated. The theoretical problem of transonic flow past finite cones is discussed briefly and an approximate solution of the axially symmetric transonic equations, valid for a semi-infinite cone, is presented.

Electronic structure of disordered CuPd alloys: A two-dimensional positron-annihilation study

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

Smedskjaer, L.C.; Benedek, R.; Siegel, R.W.

1987-11-23

Two-dimensional--angular-correlation experiments using posi- tron-annihilation spectroscopy were performed on a series of disordered Cu-rich CuPd-alloy single crystals. The results are compared with theoretical calculations based on the Korringa-Kohn-Rostoker coherent-potential approximation. Our experiments confirm the theoretically predicted flattening of the alloy Fermi surface near (110) with increasing Pd concentration. The momentum densities and the two-dimensional--angular-correlation spectra around zero momentum exhibit a characteristic signature of the electronic states near the valence-band edge in the alloy.

Coagulation of dust grains in the plasma of an RF discharge in argon

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

Mankelevich, Yu. A.; Olevanov, M. A.; Pal', A. F.

2009-03-15

Results are presented from experimental studies of coagulation of dust grains of different sizes injected into a low-temperature plasma of an RF discharge in argon. A theoretical model describing the formation of dust clusters in a low-temperature plasma is developed and applied to interpret the results of experiments on the coagulation of dust grains having large negative charges. The grain size at which coagulation under the given plasma conditions is possible is estimated using the developed theory. The theoretical results are compared with the experimental data.

Modeling of chemical reactions in micelle: water-mediated keto-enol interconversion as a case study.

PubMed

Marracino, Paolo; Amadei, Andrea; Apollonio, Francesca; d'Inzeo, Guglielmo; Liberti, Micaela; di Crescenzo, Antonello; Fontana, Antonella; Zappacosta, Romina; Aschi, Massimiliano

2011-06-30

The effect of a zwitterionic micelle environment on the efficiency of the keto-enol interconversion of 2-phenylacetylthiophene has been investigated by means of a joint application of experimental and theoretical/computational approaches. Results have revealed a reduction of the reaction rate constant if compared with bulk water essentially because of the different solvation conditions experienced by the reactant species, including water molecules, in the micelle environment. The slight inhibiting effect due to the application of a static electric field has also been theoretically investigated and presented.

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.

Developing comparative criminology and the case of China: an introduction.

PubMed

Liu, Jianhong

2007-02-01

Although comparative criminology has made significant development during the past decade or so, systematic empirical research has only developed along a few topics. Comparative criminology has never occupied a central position in criminology. This article analyzes the major theoretical and methodological impediments in the development of comparative criminology. It stresses a need to shift methodology from a conventional primary approach that uses the nation as the unit of analysis to an in-depth case study method as a primary methodological approach. The article maintains that case study method can overcome the limitation of its descriptive tradition and become a promising methodological approach for comparative criminology.

Program Support and Value of Training in Mentors' Satisfaction and Anticipated Continuation of School-Based Mentoring Relationships

ERIC Educational Resources Information Center

McQuillin, Samuel D.; Straight, Gerald G.; Saeki, Elina

2015-01-01

In this study, we tested a theoretical model of training practices in school-based mentoring by comparing the differences between two mentoring programs on mentor-reported program support, value of training, relationship satisfaction, and plans to continue mentoring. The two mentoring programs that we compared were conducted at the same school and…

Bridging Cultures and Traditions for Educational and International Development: Comparative Research, Dialogue and Difference

ERIC Educational Resources Information Center

Crossley, Michael

2008-01-01

Addressing the central theme of the XIII World Congress, the paper explores a number of contemporary theoretical, methodological and organisational developments in the field of comparative education. In doing so it draws upon the author's recent work and a selection of studies carried out in the South Pacific, the Caribbean and Africa. It is…

Surface modification of carbon nanotubes using 3-aminopropyltriethoxysilane to improve mechanical properties of nanocomposite based polymer matrix: Experimental and Density functional theory study

NASA Astrophysics Data System (ADS)

Hamed Mashhadzadeh, A.; Fereidoon, Ab.; Ghorbanzadeh Ahangari, M.

2017-10-01

In current study we combined theoretical and experimental studies to evaluate the effect of functionalization and silanization on mechanical behavior of polymer-based/CNT nanocomposites. Epoxy was selected as thermoset polymer, polypropylene and poly vinyl chloride were selected as thermoplastic polymers. The whole procedure is divided to two sections . At first we applied density functional theory (DFT) to analyze the effect of functionalization on equilibrium distance and adsorption energy of unmodified, functionalized by sbnd OH group and silanized epoxy/CNT, PP/CNT and PVC/CNT nanocomposites and the results showed that functionalization increased adsorption energy and reduced the equilibrium distance in all studied nanocomposites and silanization had higher effect comparing to OH functionalizing. Then we prepared experimental samples of all mentioned nanocomposites and tested their tensile and flexural strength properties. The obtained results showed that functionalization increased the studied mechanical properties in all evaluated nanocomposites. Finally we compared the results of experimental and theoretical sections with each other and estimated a suitable agreement between these parts.

Staying theoretically sensitive when conducting grounded theory research.

PubMed

Reay, Gudrun; Bouchal, Shelley Raffin; A Rankin, James

2016-09-01

Background Grounded theory (GT) is founded on the premise that underlying social patterns can be discovered and conceptualised into theories. The method and need for theoretical sensitivity are best understood in the historical context in which GT was developed. Theoretical sensitivity entails entering the field with no preconceptions, so as to remain open to the data and the emerging theory. Investigators also read literature from other fields to understand various ways to construct theories. Aim To explore the concept of theoretical sensitivity from a classical GT perspective, and discuss the ontological and epistemological foundations of GT. Discussion Difficulties in remaining theoretically sensitive throughout research are discussed and illustrated with examples. Emergence - the idea that theory and substance will emerge from the process of comparing data - and staying open to the data are emphasised. Conclusion Understanding theoretical sensitivity as an underlying guiding principle of GT helps the researcher make sense of important concepts, such as delaying the literature review, emergence and the constant comparative method (simultaneous collection, coding and analysis of data). Implications for practice Theoretical sensitivity and adherence to the GT research method allow researchers to discover theories that can bridge the gap between theory and practice.

Theory and practice in the construction of professional identity in nursing students: a qualitative study.

PubMed

Arreciado Marañón, Antonia; Isla Pera, Ma Pilar

2015-07-01

The problem of nurses' professional identity continues to be seen in the disjunction between theoretical training and clinical placements. Moreover, it is not known how nursing students perceive these contradictions or how this discrepancy influences the construction of professional identity. To gain insight into nursing students' perception of their theoretical and practical training and how this training influences the process of constructing their professional identity. Qualitative, ethnographic study. Third-year nursing students at the l'Escola Universitària d'Infermeria Vall d'Hebron de Barcelona. Participant observation was conducted in the hospital setting and primary care. Discussion groups were held. The constant comparative method was used for the analysis. The study adhered to the criteria of credibility, transferability, dependability and confirmability. Students believed that both theoretical and practical trainings were indispensable. Nevertheless, clinical placements were considered essential to confer sense to the theory and to shape their identity, as they helped student nurses to experience their future professional reality and to compare it with what they had been taught in theoretical and academic classes. The role of the clinical placement mentor was essential. With regard to theory, the skills developed in problem-based learning gave novice nurses' confidence to approach the problems of daily practice and new situations. Equally, this approach taught them to reflect on what they did and what they were taught and this ability was transferred to the clinical setting. For students, both strategies (theory and practice) are vital to nursing education and the construction of a professional identity, although pride of place is given to clinical placements and mentors. The skills developed with problem-based learning favor active and reflective learning and are transferred to learning in the clinical setting. Copyright © 2015 Elsevier Ltd. All rights reserved.

Costing of physical activity programmes in primary prevention: a review of the literature

PubMed Central

2011-01-01

This literature review aims to analyse the costing methodology in economic analyses of primary preventive physical activity programmes. It demonstrates the usability of a recently published theoretical framework in practice, and may serve as a guide for future economic evaluation studies and for decision making. A comprehensive literature search was conducted to identify all relevant studies published before December 2009. All studies were analysed regarding their key economic findings and their costing methodology. In summary, 18 international economic analyses of primary preventive physical activity programmes were identified. Many of these studies conclude that the investigated intervention provides good value for money compared with alternatives (no intervention, usual care or different programme) or is even cost-saving. Although most studies did provide a description of the cost of the intervention programme, methodological details were often not displayed, and savings resulting from the health effects of the intervention were not always included sufficiently. This review shows the different costing methodologies used in the current health economic literature and compares them with a theoretical framework. The high variability regarding the costs assessment and the lack of transparency concerning the methods limits the comparability of the results, which points out the need for a handy minimal dataset of cost assessment. PMID:22827967

A comparison of naïve and sophisticated subject behavior with game theoretic predictions

PubMed Central

McCabe, Kevin A.; Smith, Vernon L.

2000-01-01

We use an extensive form two-person game as the basis for two experiments designed to compare the behavior of two groups of subjects with each other and with the subgame perfect theoretical prediction in an anonymous interaction protocol. The two subject groups are undergraduates and advanced graduate students, the latter having studied economics and game theory. There is no difference in their choice behavior, and both groups depart substantially from game theoretic predictions. We also compare a subsample of the same graduate students with a typical undergraduate sample in an asset trading environment in which inexperienced undergraduates invariably produce substantial departures from the rational expectations prediction. In this way, we examine how robust are the results across two distinct anonymous interactive environments. In the constant sum trading game, the graduate students closely track the predictions of rational theory. Our interpretation is that the graduate student subjects' departure from subgame perfection to achieve cooperative outcomes in the two-person bargaining game is a consequence of a deliberate strategy and is not the result of error or inadequate learning. PMID:10725349

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

DOE PAGES

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

2014-11-14

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

Theoretical study of the bonding of the first-row transition-metal positive ions to ethylene

NASA Technical Reports Server (NTRS)

Sodupe, M.; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Partridge, Harry

1992-01-01

Ab initio calculations were performed to study the bonding of the first-row transition-metal ions with ethylene. While Sc(+) and Ti(+) insert into the pi bond of ethylene to form a three-membered ring, the ions V(+) through Cu(+) form an electrostatic complex with ethylene. The binding energies are compared with those from experiment and with those of comparable calculations performed previously for the metal-acetylene ion systems.

Hydroxyapatite substituted by transition metals: experiment and theory.

PubMed

Zilm, M E; Chen, L; Sharma, V; McDannald, A; Jain, M; Ramprasad, R; Wei, M

2016-06-28

Bioceramics are versatile materials for hard tissue engineering. Hydroxyapatite (HA) is a widely studied biomaterial for bone grafting and tissue engineering applications. The crystal structure of HA allows for a wide range of substitutions, which allows for tailoring materials properties. Transition metals and lanthanides are of interest since substitution in HA can result in magnetic properties. In this study, experimental results were compared to theoretical calculations of HA substituted with a transition metal. Calculation of a 10 atomic percent substitution of a transition metal ion Mn(2+), Fe(2+), and Co(2+) substituted HA samples lead to magnetic moments of 5, 4, and 3 Bohr magnetons, respectively. Hydroxyapatite substituted by transition metals (MHA) was fabricated through an ion exchange procedure and characterized with X-ray diffraction, Fourier transform infra-red spectroscopy (FTIR), X-ray photoelectron spectroscopy, and vibrating sample magnetometer, and results were compared to theoretical calculations. All the substitutions resulted in phase-pure M(2+)HA with lattice parameters and FTIR spectra in good agreement with calculations. Magnetic measurements revealed that the substitution of Mn(2+) has the greatest effect on the magnetic properties of HA followed by the substitution of Fe(2+) and then Co(2+). The present work underlines the power of synergistic theoretical-experimental work in guiding the rational design of materials.

Do hospital treatments represent a 'teachable moment' for quitting smoking? A study from a stage-theoretical perspective.

PubMed

Dohnke, B; Ziemann, C; Will, K E; Weiss-Gerlach, E; Spies, C D

2012-01-01

Hospital treatments are assumed to be a 'teachable moment'. This phenomenon, however, is only poorly conceptualised and untested. A stage-theoretical perspective implies that a cueing event such as hospital treatments is a teachable moment if a stage progression, change of cognitions, or both occur. This concept is examined in a cross-sectional study by comparing smokers in two treatment settings, an emergency department (ED) and inpatient treatment after elective surgery, with smokers in a control setting. Setting differences were hypothesised in stage distribution, and levels of and stage differences in social-cognitive factors under control for possible confounders. Stage, social-cognitive factors and possible confounders were assessed in 185 ED smokers, 193 inpatient smokers and 290 control smokers. Compared to control smokers, ED and inpatient smokers were in higher stages; they perceived fewer risks and cons; inpatient smokers reported more concrete plans. Stage differences in self-efficacy among ED and inpatient smokers differed from those among control smokers, but the former corresponded more strongly to the theoretical stage assumptions. The results suggest that hospital treatments lead to a stage progression and change of corresponding cognitions, and thus represent a 'teachable moment'. Stage-matched interventions should be provided but consider differences in cognitions to be effective.

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

Builth-Williams, J. D.; Chiari, L.; Jones, D. B., E-mail: darryl.jones@flinders.edu.au, E-mail: michael.brunger@flinders.edu.au

We present experimental and theoretical results for the electron-impact ionization of the highest occupied molecular orbitals of tetrahydropyran and 1,4-dioxane. Using an (e,2e) technique in asymmetric coplanar kinematics, angular distributions of the slow ejected electron, with an energy of 20 eV, are measured when incident electrons at 250 eV ionize the target and scatter through an angle of either −10° or −15°. The data are compared with calculations performed at the molecular 3-body distorted wave level. Fair agreement between the theoretical model and the experimental measurements was observed. The similar structures for these targets provide key insights for assessing themore » limitations of the theoretical calculations. This study in turn facilitates an improved understanding of the dynamics in the ionization process.« less

Outer crust of nonaccreting cold neutron stars

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

Ruester, Stefan B.; Hempel, Matthias; Schaffner-Bielich, Juergen

The properties of the outer crust of nonaccreting cold neutron stars are studied by using modern nuclear data and theoretical mass tables, updating in particular the classic work of Baym, Pethick, and Sutherland. Experimental data from the atomic mass table from Audi, Wapstra, and Thibault of 2003 are used and a thorough comparison of many modern theoretical nuclear models, both relativistic and nonrelativistic, is performed for the first time. In addition, the influences of pairing and deformation are investigated. State-of-the-art theoretical nuclear mass tables are compared to check their differences concerning the neutron drip line, magic neutron numbers, the equationmore » of state, and the sequence of neutron-rich nuclei up to the drip line in the outer crust of nonaccreting cold neutron stars.« less

Viscous/potential flow about multi-element two-dimensional and infinite-span swept wings: Theory and experiment

NASA Technical Reports Server (NTRS)

Olson, L. E.; Dvorak, F. A.

1975-01-01

The viscous subsonic flow past two-dimensional and infinite-span swept multi-component airfoils is studied theoretically and experimentally. The computerized analysis is based on iteratively coupled boundary layer and potential flow analysis. The method, which is restricted to flows with only slight separation, gives surface pressure distribution, chordwise and spanwise boundary layer characteristics, lift, drag, and pitching moment for airfoil configurations with up to four elements. Merging confluent boundary layers are treated. Theoretical predictions are compared with an exact theoretical potential flow solution and with experimental measures made in the Ames 40- by 80-Foot Wind Tunnel for both two-dimensional and infinite-span swept wing configurations. Section lift characteristics are accurately predicted for zero and moderate sweep angles where flow separation effects are negligible.

Total Electron-Impact Ionization Cross-Sections of CFx and NFx (x = 1 - 3)

NASA Technical Reports Server (NTRS)

Huo, Winifred M.; Tarnovsky, Vladimir; Becker, Kurt H.; Kwak, Dochan (Technical Monitor)

2001-01-01

The discrepancy between experimental and theoretical total electron-impact ionization cross sections for a group of fluorides, CFx, and NFx, (x = 1 - 3), is attributed to the inadequacies in previous theoretical models. Cross-sections calculated using a recently developed siBED (simulation Binary-Encounter-Dipole) model that takes into account the shielding of the long-range dipole potential between the scattering electron and target are in agreement with experimentation. The present study also carefully reanalyzed the previously reported experimental data to account for the possibility of incomplete collection of fragment ions and the presence of ion-pair formation channels. For NF3, our experimental and theoretical cross-sections compare well with the total ionization cross-sections recently reported by Haaland et al. in the region below dication formation.

Results and conclusions: perception sensor study for high speed autonomous operations

NASA Astrophysics Data System (ADS)

Schneider, Anne; LaCelle, Zachary; Lacaze, Alberto; Murphy, Karl; Close, Ryan

2016-05-01

Previous research has presented work on sensor requirements, specifications, and testing, to evaluate the feasibility of increasing autonomous vehicle system speeds. Discussions included the theoretical background for determining sensor requirements, and the basic test setup and evaluation criteria for comparing existing and prototype sensor designs. This paper will present and discuss the continuation of this work. In particular, this paper will focus on analyzing the problem via a real-world comparison of various sensor technology testing results, as opposed to previous work that utilized more of a theoretical approach. LADAR/LIDAR, radar, visual, and infrared sensors are considered in this research. Results are evaluated against the theoretical, desired perception specifications. Conclusions for utilizing a suite of perception sensors, to achieve the goal of doubling ground vehicle speeds, is also discussed.

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

NASA Astrophysics Data System (ADS)

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

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

"It's the Method, Stupid." Interrelations between Methodological and Theoretical Advances: The Example of Comparing Higher Education Systems Internationally

ERIC Educational Resources Information Center

Hoelscher, Michael

2017-01-01

This article argues that strong interrelations between methodological and theoretical advances exist. Progress in, especially comparative, methods may have important impacts on theory evaluation. By using the example of the "Varieties of Capitalism" approach and an international comparison of higher education systems, it can be shown…

The Stratosphere 1981: Theory and measurements

NASA Technical Reports Server (NTRS)

1982-01-01

Measurements of trace species are compared with theoretical estimates and the similarities and the differences between the two sets of data are discussed. The theoretical predictions are compared with long term trends in both column content and altitude profile of ozone as observed from ground-based and satellite instruments. The chemical kinetics and photochemistry of the stratosphere were reviewed.

Theoretical study on the thermal and optical features of a diode side-pumped alkali laser

NASA Astrophysics Data System (ADS)

Han, Juhong; Liu, Xiaoxu; Wang, Hongyuan; Cai, He; An, Guofei; Zhang, Wei; Wang, You

2018-03-01

As one of the most hopeful candidates to achieve high power performances, a diode-pumped alkali laser (DPAL) has attracted a lot of attention in the last decade. Comparing with a diode end-pumped alkali laser (DEPAL), a diode side-pumped alkali laser (DSPAL) has great potentiality to realize an even-higher output of alkali lasers. However, there are few related researching studies concern DSPAL. In this paper, we introduce a theoretical model to investigate the physical features of a double-directions side-pumped alkali laser. The distributions of the population density, temperature, and absorption power at the cross section of a vapor cell are systematically studied. The analyses should be valuable for design of a steady high-powered DPAL.

Solvent, temperature and concentration effects on the optical rotatory dispersion of (R)-3-methylcyclohexanone

NASA Astrophysics Data System (ADS)

Alenaizan, Asem; Al-Basheer, Watheq; Musa, Musa M.

2017-02-01

Optical rotatory dispersion (ORD) spectra are reported for isolated and solvated (R)-3-methylcyclohexanone (R-3MCH) in 10 solvents, of wide polarity range, and over the spectral range 350-650 nm. Sample concentration effects on ORD spectra of R-3MCH were also recorded and investigated over widely varying concentrations from 2.5 × 10-3 to 2.5 × 10-1 g/mL where an observed sensitivity of optical rotation (OR) to incident light wavelength at low concentrations is correlated to solvent effects. Temperature effects were also studied by recording ORD spectra over the temperature range 0-65 °C in toluene. Recorded specific OR was plotted against various solvent parameters, namely, dipole moment, polarity, refractive index and polarizability to probe solvent effects. Furthermore, solvent effects were studied by incorporating Kamlet's and Taft's solvent parameters in the multi-parametric linear fitting. Theoretically, ORD spectra and populations of optimized geometries of equatorial and axial conformers of R-3MCH were calculated in the gas and solvated phases. All theoretical calculations were performed employing the polarizable continuum model using density functional theoretical and composite scheme (G4) methods with aug-cc-pVTZ and aug-cc-pVDZ basis sets. Net ORD spectra of R-3MCH were generated by the Boltzmann-weighted sum of the contributions of the dominant conformers. Upon comparing theoretical and experimental ORD spectra, a very good agreement is observed for the ORD spectra in the gas phase and high polarity solvents compared to relatively lesser agreement in low polarity solvents.

Public administration and R&D localisation by pharmaceutical and biotech companies: a theoretical framework and the Italian case-study.

PubMed

Jommi, Claudio; Paruzzolo, Silvia

2007-04-01

This article has two objectives. It firstly provides a general framework for variables that influence R&D (Research and Development) localisation by pharmaceutical and biotech companies. The analysis of R&D localization includes both in-house R&D and contracted R&D. Following a systematic literature search, these variables were classified into four distinct categories: regulatory environment, institutional framework, national systems of innovation and local development and specialisation. The authors highlight that some of these factors directly depend on the action of public administrations (e.g., patent protection, price regulation, public investments in research, and incentives to private companies); others are indirectly influenced by public policies (e.g., GDP growth rate, infrastructures). This theoretical framework was used to analyse the Italian case-study. Pros and cons of the Italian context were investigated from the point of view of multinational pharmaceutical companies and the Italian Association of Biotech Companies. Interviews were chosen as the most appropriate data gathering technique given the exploratory nature of the study of the Italian context. The paper is divided into five parts. A brief introduction provides figures showing that Europe has been loosing positions compared with other Continents and the same has occurred in Italy compared with other EU countries. The second one illustrates the methodology. The third one is focused on variables affecting R&D localisation. In the fourth section the Italian case-study is discussed. Theoretical and empirical findings are summarised and discussed in the conclusions.

Interpretation of the silver L X-ray spectrum

NASA Technical Reports Server (NTRS)

Chen, M. H.; Crasemann, B.; Aoyagi, M.; Mark, H.

1977-01-01

Silver L X-ray energies were calculated using theoretical binding energies from relaxed orbital relativistic Hartree-Fock-Slater calculations. Theoretical X-ray energies are compared with experimental results.

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

NASA Astrophysics Data System (ADS)

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

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

Study on the millimeter-wave scale absorber based on the Salisbury screen

NASA Astrophysics Data System (ADS)

Yuan, Liming; Dai, Fei; Xu, Yonggang; Zhang, Yuan

2018-03-01

In order to solve the problem on the millimeter-wave scale absorber, the Salisbury screen absorber is employed and designed based on the RL. By optimizing parameters including the sheet resistance of the surface resistive layer, the permittivity and the thickness of the grounded dielectric layer, the RL of the Salisbury screen absorber could be identical with that of the theoretical scale absorber. An example is given to verify the effectiveness of the method, where the Salisbury screen absorber is designed by the proposed method and compared with the theoretical scale absorber. Meanwhile, plate models and tri-corner reflector (TCR) models are constructed according to the designed result and their scattering properties are simulated by FEKO. Results reveal that the deviation between the designed Salisbury screen absorber and the theoretical scale absorber falls within the tolerance of radar Cross section (RCS) measurement. The work in this paper has important theoretical and practical significance in electromagnetic measurement of large scale ratio.

Factors Affecting Volunteering among Older Rural and City Dwelling Adults in Australia

ERIC Educational Resources Information Center

Warburton, Jeni; Stirling, Christine

2007-01-01

In the absence of large scale Australian studies of volunteering among older adults, this study compared the relevance of two theoretical approaches--social capital theory and sociostructural resources theory--to predict voluntary activity in relation to a large national database. The paper explores volunteering by older people (aged 55+) in order…

Which English? Whose English? An Investigation of "Non-Native" Teachers' Beliefs about Target Varieties

ERIC Educational Resources Information Center

Young, Tony Johnstone; Walsh, Steve

2010-01-01

This study explored the beliefs of "non-native English speaking" teachers about the usefulness and appropriacy of varieties such as English as an International Language (EIL) and English as a Lingua Franca (ELF), compared with native speaker varieties. The study therefore addresses the current theoretical debate concerning "appropriate" target…

Education for Human Rights. An International Perspective. Studies in Comparative Education.

ERIC Educational Resources Information Center

Ray, Douglas, Ed.; And Others

This book presents theoretical studies and national experiences of how education might respond to war, natural catastrophes, or disease, thereby making people more aware and successful at managing difficult situations. The volume's 15 authors, drawn from many parts of the world, deal with human rights (especially those of women, children,…

Governance Paradigms of Public Universities: An International Comparative Study

ERIC Educational Resources Information Center

Christopher, Joe

2012-01-01

This study aims to develop a conceptual model of the wider influencing forces impacting the governance paradigms of public universities. It draws on the multi-theoretical governance concept and seeks to identify these forces through the lens of chief audit executives using a qualitative research approach. The interview data supported by published…

A Study of How Certified and Noncertified Automotive Curriculum Impact Student Achievement

ERIC Educational Resources Information Center

VanDalsem, B.

2010-01-01

The purpose of this case study was to examine whether written curriculum for Automotive Service Excellence (ASE) certified and non-certified training programs better prepares students for entry-level positions. The theoretical framework based on research by Frase described methodologies for comparing curricula at the system, school, and classroom…

Cultural Models of Domestic Violence: Perspectives of Social Work and Anthropology Students

ERIC Educational Resources Information Center

Collins, Cyleste C.; Dressler, William W.

2008-01-01

This study employed a unique theoretical approach and a series of participant-based ethnographic interviewing techniques that are traditionally used in cognitive anthropology to examine and compare social work and anthropology students' cultural models of the causes of domestic violence. The study findings indicate that although social work…

Causal Premise Semantics

ERIC Educational Resources Information Center

Kaufmann, Stefan

2013-01-01

The rise of causality and the attendant graph-theoretic modeling tools in the study of counterfactual reasoning has had resounding effects in many areas of cognitive science, but it has thus far not permeated the mainstream in linguistic theory to a comparable degree. In this study I show that a version of the predominant framework for the formal…

Theoretical and experimental NMR studies on muscimol from fly agaric mushroom (Amanita muscaria)

NASA Astrophysics Data System (ADS)

Kupka, Teobald; Wieczorek, Piotr P.

2016-01-01

In this article we report results of combined theoretical and experimental NMR studies on muscimol, the bioactive alkaloid from fly agaric mushroom (Amanita muscaria). The assignment of 1H and 13C NMR spectra of muscimol in DMSO-d6 was supported by additional two-dimensional heteronuclear correlated spectra (2D NMR) and gauge independent atomic orbital (GIAO) NMR calculations using density functional theory (DFT). The effect of solvent in theoretical calculations was included via polarized continuum model (PCM) and the hybrid three-parameter B3LYP density functional in combination with 6-311++G(3df,2pd) basis set enabled calculation of reliable structures of non-ionized (neutral) molecule and its NH and zwitterionic forms in the gas phase, chloroform, DMSO and water. GIAO NMR calculations, using equilibrium and rovibrationally averaged geometry, at B3LYP/6-31G* and B3LYP/aug-cc-pVTZ-J levels of theory provided muscimol nuclear magnetic shieldings. The theoretical proton and carbon chemical shifts were critically compared with experimental NMR spectra measured in DMSO. Our results provide useful information on its structure in solution. We believe that such data could improve the understanding of basic features of muscimol at atomistic level and provide another tool in studies related to GABA analogs.

The Mixed Finite Element Multigrid Method for Stokes Equations

PubMed Central

Muzhinji, K.; Shateyi, S.; Motsa, S. S.

2015-01-01

The stable finite element discretization of the Stokes problem produces a symmetric indefinite system of linear algebraic equations. A variety of iterative solvers have been proposed for such systems in an attempt to construct efficient, fast, and robust solution techniques. This paper investigates one of such iterative solvers, the geometric multigrid solver, to find the approximate solution of the indefinite systems. The main ingredient of the multigrid method is the choice of an appropriate smoothing strategy. This study considers the application of different smoothers and compares their effects in the overall performance of the multigrid solver. We study the multigrid method with the following smoothers: distributed Gauss Seidel, inexact Uzawa, preconditioned MINRES, and Braess-Sarazin type smoothers. A comparative study of the smoothers shows that the Braess-Sarazin smoothers enhance good performance of the multigrid method. We study the problem in a two-dimensional domain using stable Hood-Taylor Q 2-Q 1 pair of finite rectangular elements. We also give the main theoretical convergence results. We present the numerical results to demonstrate the efficiency and robustness of the multigrid method and confirm the theoretical results. PMID:25945361

Current perspectives on the biological study of play: signs of progress.

PubMed

Graham, Kerrie Lewis; Burghardt, Gordon M

2010-12-01

There has been a recent resurgence of interest in the study of play behavior, marked by much empirical research and theoretical review. These efforts suggest that play may be of greater biological significance than most scientists realize. Here we present a brief synopsis of current play research covering issues of adaptive function, phylogeny, causal mechanisms, and development. Our goal is to selectively highlight contemporary areas of research in which the underlying processes and consequences of play should not be ignored. We elucidate some of the new and burgeoning areas of play research and interpret them from an integrative biological theoretical perspective that highlights areas in need of further experimental, comparative, and field research.

Tensile buckling of advanced turboprops

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Aiello, R. A.

1982-01-01

Theoretical studies were conducted to determine analytically the tensile buckling of advanced propeller blades (turboprops) in centrifugal fields, as well as the effects of tensile buckling on other types of structural behavior, such as resonant frequencies and flutter. Theoretical studies were also conducted to establish the advantages of using high performance composite turboprops as compared to titanium. Results show that the vibration frequencies are not affected appreciably prior to 80 percent of the tensile speed. Some frequencies approach zero as the tensile buckling speed is approached. Composites provide a substantial advantage over titanium on a buckling speed to weight basis. Vibration modes change as the rotor speed is increased and substantial geometric coupling is present.

Professionalism in Public Relations Pedagogy: A Comparative Analysis of Public Relations Curricula among the United States, the United Kingdom, and South Korea

ERIC Educational Resources Information Center

Chung, Wonjun; Choi, Jinbong

2012-01-01

Based on a concept of professionalism, this study analyzed and compared current public relations curricula of higher education among the United States, the United Kingdom, and South Korea. In terms of three educational orientations, results indicated that public relations education in the United States is the most balanced among theoretical,…

Exploring Chaos: A Case Study.

ERIC Educational Resources Information Center

Nemirovsky, Ricardo; Tinker, Robert

1993-01-01

Describes software, hardware, and devices that were designed to provide students with an environment to experiment with basic ideas of mechanics, including nonlinear dynamics. Examines the behavior of a Lorenzian water wheel by comparing experimental data with theoretical results obtained from computer-based sensors. (MDH)

Decay properties of 256-339Ds superheavy nuclei

NASA Astrophysics Data System (ADS)

Santhosh, K. P.; Nithya, C.

2017-09-01

The decay properties of 84 isotopes of darmstadtium superheavy nuclei ( Z = 110) have been studied using various theoretical models. The proton emission half-lives, the alpha decay half-lives, the spontaneous fission half-lives and the cluster decay half-lives of all the isotopes are evaluated. The one-proton emission half-lives and the alpha decay half-lives are predicted using the Coulomb and proximity potential model for deformed nuclei (CPPMDN). The calculated alpha half-lives are compared with the available experimental results as well as with the predictions of other theoretical models. The predicted half-lives matches well with the experimental results. The one-proton half-lives are also compared with the predictions using other formalisms. The shell-effect-dependent formula of Santhosh et al. has been employed for calculating the spontaneous fission half-lives. A theoretical comparison of spontaneous fission half-lives with four different formalisms is performed. By comparing the one-proton emission half-lives, the alpha decay half-lives and the spontaneous fission half-lives decay modes are predicted for all the isotopes of Ds. It is seen that the isotopes within the range 256 ≤ A ≤ 263 and 279 ≤ A ≤ 339 decay through spontaneous fission and the isotopes 264 ≤ A ≤ 278 exhibit alpha decay. Cluster decay half-lives are calculated using different models including the Coulomb and proximity potential (CPPM), for determining the magicities in the superheavy region. The effect of magicity at N = 184 and N = 202 were confirmed from the plot of log_{10}T_{1/2} versus neutron number of the daughter nuclei for the emission of different clusters. We hope that the systematic and detailed study of all the possible decay modes of 256-339Ds using various theoretical models will be helpful in the experimental identification of the isotopes of the element in the future.

Comparison of theoretical and flight-measured local flow aerodynamics for a low-aspect-ratio fin

NASA Technical Reports Server (NTRS)

Johnson, J. B.; Sandlin, D. R.

1984-01-01

Flight test and theoretical aerodynamic data were obtained for a flight test fixture mounted on the underside of an F-104G aircraft. The theoretical data were generated using two codes, a two dimensional transonic code called Code H, and a three dimensional subsonic and supersonic code call wing-body. Pressure distributions generated by the codes for the flight test fixture as well as boundary layer displacement thickness generated by the two dimensional code were compared to the flight test data. The two dimensional code pressure distributions compared well except at the minimum pressure point and trailing edge. Shock locations compared well except at high transonic speeds. The three dimensional code pressure distributions compared well except at the trailing edge of the flight test fixture. The two dimensional code does not predict displacement thickness of the flight test fixture well.

Open charm meson production at BNL RHIC within kt-factorization approach and revision of their semileptonic decays

NASA Astrophysics Data System (ADS)

Maciuła, Rafał; Szczurek, Antoni; Łuszczak, Marta

2015-09-01

We discuss inclusive production of open charm mesons in proton-proton scattering at the BNL RHIC. The calculation is performed in the framework of kt-factorization approach which effectively includes higher-order pQCD corrections. Different models of unintegrated gluon distributions (UGDF) from the literature are used. We focus on UGDF models favored by the LHC data and on a new up-to-date parametrizations based on the HERA collider deep-inelastic scattering high-precision data. Results of the kt-factorization approach are compared to next-to-leading order collinear predictions. The hadronization of heavy quarks is done by means of fragmentation function technique. The theoretical transverse momentum distributions of charmed mesons are compared with recent experimental data of the STAR collaboration at √{s }=200 and 500 GeV. Theoretical uncertainties related to the choice of renormalization and factorization scales as well as due to the quark mass are discussed. A very good description of the measured integrated cross sections and differential distributions is obtained for the Jung setB0 CCFM UGDF. Revised charm and bottom theoretical cross sections corresponding to those measured recently by the STAR and PHENIX collaborations for semileptonic decays of D and B mesons are presented. Significant improvement in theoretical description of the nonphotonic electrons measurements is clearly obtained with respect to the previous studies within the kt-factorization.

Aromatically C6- and C9-Substituted Phenanthro[9,10-d]imidazole Blue Fluorophores: Structure-Property Relationship and Electroluminescent Application.

PubMed

Chen, Wen-Cheng; Yuan, Yi; Xiong, Yuan; Rogach, Andrey L; Tong, Qing-Xiao; Lee, Chun-Sing

2017-08-09

In this study, a series of aromatically substituted phenanthro[9,10-d]imidazole (PI) fluorophores at C6 and C9 (no. 6 and 9 carbon atoms) have been synthesized and systematically characterized by theoretical, thermal, photophysical, electrochemical, and electroluminescent (EL) studies. C6 and C9 modifications have positive influences on the thermal properties of the new materials. Theoretical calculations suggest that the C6 and the C9 positions of PI are electronically different. Theoretical and experimental evidences of intramolecular charge transfer (ICT) between two identical moieties attaching to the C6 and the C9 positions are observed. Photophysical properties of the fluorophores are greatly influenced by size and conjugation extent of the substituents as well as linking steric hindrance. It is found that the C6 and C9 positions afford moderate conjugated extension compared to the C2 modification. Moreover, ICT characteristics of the new fluorophores increase as the size of the substituted aromatic group, and are partially influenced by steric hindrance, with the anthracene and the pyrene derivatives having the strongest ICT excited properties. EL performances of the fluorophores were evaluated as host emitters or dopants in organic light-emitting devices (OLEDs). Most of the devices showed significantly improved efficiencies compared to the OLED using the nonmodified emitter. Among all the devices, a 5 wt % TPI-Py doped device exhibited excellent performances with an external quantum efficiency >5% at 1000 cd/m 2 and a deep-blue color index of (0.155, 0.065), which are comparable to the most advanced deep-blue devices. Our study can give useful information for designing C6/C9-modificated PI fluorophores and provide an efficient approach for constructing high-performance deep-blue OLEDs.

Real-time flutter analysis

NASA Technical Reports Server (NTRS)

Walker, R.; Gupta, N.

1984-01-01

The important algorithm issues necessary to achieve a real time flutter monitoring system; namely, the guidelines for choosing appropriate model forms, reduction of the parameter convergence transient, handling multiple modes, the effect of over parameterization, and estimate accuracy predictions, both online and for experiment design are addressed. An approach for efficiently computing continuous-time flutter parameter Cramer-Rao estimate error bounds were developed. This enables a convincing comparison of theoretical and simulation results, as well as offline studies in preparation for a flight test. Theoretical predictions, simulation and flight test results from the NASA Drones for Aerodynamic and Structural Test (DAST) Program are compared.

Les Houches 2015: Physics at TeV Colliders Standard Model Working Group Report

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

Andersen, J.R.; et al.

This Report summarizes the proceedings of the 2015 Les Houches workshop on Physics at TeV Colliders. Session 1 dealt with (I) new developments relevant for high precision Standard Model calculations, (II) the new PDF4LHC parton distributions, (III) issues in the theoretical description of the production of Standard Model Higgs bosons and how to relate experimental measurements, (IV) a host of phenomenological studies essential for comparing LHC data from Run I with theoretical predictions and projections for future measurements in Run II, and (V) new developments in Monte Carlo event generators.

Paramecium swimming in a capillary tube

NASA Astrophysics Data System (ADS)

Jana, Saikat; Jung, Sunghwan

2010-03-01

Micro-organisms exhibit different strategies for swimming in complex environments. Many micro-swimmers such as paramecium congregate and tend to live near wall. We investigate how paramecium moves in a confined space as compared to its motion in an unbounded fluid. A new theoretical model based on Taylor's sheet is developed, to study such boundary effects. In experiments, paramecia are put inside capillary tubes and their swimming behavior is observed. The data obtained from experiments is used to test the validity of our theoretical model and understand how the cilia influence the locomotion of paramecia in confined geometries.

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

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

Study of ^{14}C Cluster Decay Half-Lives of Heavy Deformed Nuclei

NASA Astrophysics Data System (ADS)

Shamami, S. Rahimi; Pahlavani, M. R.

2018-01-01

A theoretical model based on deformed Woods-Saxon, Coulomb and centrifugal terms are constructed to evaluate the half-lives for the cluster radioactivity of various super heavy nuclei. Deformation have been applied on all parts of their potential containing nuclear barrier for cluster decay. Also, both parent and daughter nuclei are considered to be deformed. The calculated results of ^{14}C cluster radioactivity half-lives are compared with available experimental data. A satisfactory agreement between theoretical and measured data is achieved. Also, obtained half-lives for each decay family is agreed with Geiger-Nuttall law.

The Impact of Semantic Impairment on Verbal Short-Term Memory in Stroke Aphasia and Semantic Dementia: A Comparative Study

ERIC Educational Resources Information Center

Jefferies, Elizabeth; Hoffman, Paul; Jones, Roy; Lambon Ralph, Matthew A.

2008-01-01

This study presents the first direct comparison of immediate serial recall in semantic dementia (SD) and transcortical sensory aphasia (TSA). Previous studies of the effect of semantic impairment on verbal short-term memory (STM) have led to important theoretical advances. However, different conclusions have been drawn from these two groups. This…

Brain Imaging, Forward Inference, and Theories of Reasoning

PubMed Central

Heit, Evan

2015-01-01

This review focuses on the issue of how neuroimaging studies address theoretical accounts of reasoning, through the lens of the method of forward inference (Henson, 2005, 2006). After theories of deductive and inductive reasoning are briefly presented, the method of forward inference for distinguishing between psychological theories based on brain imaging evidence is critically reviewed. Brain imaging studies of reasoning, comparing deductive and inductive arguments, comparing meaningful versus non-meaningful material, investigating hemispheric localization, and comparing conditional and relational arguments, are assessed in light of the method of forward inference. Finally, conclusions are drawn with regard to future research opportunities. PMID:25620926

Brain imaging, forward inference, and theories of reasoning.

PubMed

Heit, Evan

2014-01-01

This review focuses on the issue of how neuroimaging studies address theoretical accounts of reasoning, through the lens of the method of forward inference (Henson, 2005, 2006). After theories of deductive and inductive reasoning are briefly presented, the method of forward inference for distinguishing between psychological theories based on brain imaging evidence is critically reviewed. Brain imaging studies of reasoning, comparing deductive and inductive arguments, comparing meaningful versus non-meaningful material, investigating hemispheric localization, and comparing conditional and relational arguments, are assessed in light of the method of forward inference. Finally, conclusions are drawn with regard to future research opportunities.

Theoretical aspects of studies of oxide and semiconductor surfaces using low energy positrons

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Maddox, W. B.; Weiss, A. H.

2011-01-01

This paper presents the results of a theoretical study of positron surface and bulk states and annihilation characteristics of surface trapped positrons at the oxidized Cu(100) single crystal and at both As- and Ga-rich reconstructed GaAs(100) surfaces. The variations in atomic structure and chemical composition of the topmost layers of the surfaces associated with oxidation and reconstructions and the charge redistribution at the surfaces are found to affect localization and spatial extent of the positron surface-state wave functions. The computed positron binding energy, work function, and annihilation characteristics reveal their sensitivity to charge transfer effects, atomic structure and chemical composition of the topmost layers of the surfaces. Theoretical positron annihilation probabilities with relevant core electrons computed for the oxidized Cu(100) surface and the As- and Ga-rich reconstructed GaAs(100) surfaces are compared with experimental ones estimated from the positron annihilation induced Auger peak intensities measured from these surfaces.

Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: Gliclazide

NASA Astrophysics Data System (ADS)

Karakaya, Mustafa; Kürekçi, Mehmet; Eskiyurt, Buse; Sert, Yusuf; Çırak, Çağrı

2015-01-01

In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm-1) and Laser-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found.

Experimental and computational study on molecular structure and vibrational analysis of a modified biomolecule: 5-Bromo-2'-deoxyuridine

NASA Astrophysics Data System (ADS)

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

In the present study, the experimental and theoretical vibrational spectra of 5-bromo-2'-deoxyuridine were investigated. The experimental FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF) and density functional B3LYP method with 6-31G(d), 6-31G(d,p), 6-311++G(d) and 6-311++G(d,p) basis sets by Gaussian program, for the first time. The assignments of vibrational frequencies were performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and theoretical vibrational frequencies are compared with the corresponding experimental data and they were seen to be in a good agreement with the each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found.

Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: gliclazide.

PubMed

Karakaya, Mustafa; Kürekçi, Mehmet; Eskiyurt, Buse; Sert, Yusuf; Çırak, Çağrı

2015-01-25

In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found. Copyright © 2014 Elsevier B.V. All rights reserved.

Theoretical and experimental characterization of the DUal-BAse transistor (DUBAT)

NASA Astrophysics Data System (ADS)

Wu, Chung-Yu; Wu, Ching-Yuan

1980-11-01

A new A-type integrated voltage controlled differential negative resistance device using an extra effective base region to form a lateral pnp (npn) bipolar transistor beside the original base region of a vertical npn (pnp) bipolar junction transistor, and so called the DUal BAse Transistor (DUBAT), is studied both experimentally and theoretically, The DUBAT has three terminals and is fully comparible with the existing bipolar integrated circuits technologies. Based upon the equivalent circuit of the DUBAT, a simple first-order analytical theory is developed, and important device parameters, such as: the I-V characteristic, the differential negative resistance, and the peak and valley points, are also characterized. One of the proposed integrated structures of the DUBAT, which is similar in structure to I 2L but with similar high density and a normally operated vertical npn transistor, has been successfully fabricated and studied. Comparisons between the experimental data and theoretical analyses are made, and show in satisfactory agreements.

A theoretical approach to sound propagation and radiation for ducts with suppressors

NASA Technical Reports Server (NTRS)

Rice, E. J.; Sawdy, D. T.

1981-01-01

The several phenomena involved in theoretical prediction of the far-field sound radiation attenuation from an acoustically lined duct were studied. These include absorption by the suppressor, termination reflections, and far-field radiation. Extensive parametric studies show that the suppressor absorption performance can be correlated with mode cut-off ratio or angle of propagation. The other phenomena can be shown to depend explicitly upon mode cut-off ratio. A complete system can thus be generated which can be used to evaluate aircraft sound suppressors and which can be related to the sound source through the cut-off ratio-acoustic power distribution. Although the method is most fully developed for inlet suppressors, several aft radiated noise phenomena are also discussed. This simplified suppressor design and evaluation method is summarized, the recent improvements in the technique are presented, and areas where further refinement is necessary are discussed. Noise suppressor data from engine experiments are compared with the theoretical calculations.

Surface Segregation in Multicomponent Systems: Modeling of Surface Alloys and Alloy Surfaces

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Ferrante, John; Noebe, Ronald D.; Good, Brian; Honecy, Frank S.; Abel, Phillip

1999-01-01

The study of surface segregation, although of great technological importance, has been largely restricted to experimental work due to limitations associated with theoretical methods. However, recent improvements in both first-particle and semi-empirical methods are opening, the doors to an array of new possibilities for surface scientists. We apply one of these techniques, the Bozzolo, Ferrante and Smith (BFS) method for alloys, which is particularly suitable for complex systems, to several aspects of the computational modeling of surfaces and segregation, including alloy surface segregation, structure and composition of alloy surfaces, and the formation of surface alloys. We conclude with the study of complex NiAl-based binary, ternary and quaternary thin films (with Ti, Cr and Cu additions to NiAl). Differences and similarities between bulk and surface compositions are discussed, illustrated by the results of Monte Carlo simulations. For some binary and ternary cases, the theoretical predictions are compared to experimental results, highlighting the accuracy and value of this developing theoretical tool.

An assessment of the accuracy of orthotropic photoelasticity

NASA Technical Reports Server (NTRS)

Hyer, M. W.; Liu, D. H.

1984-01-01

The accuracy of orthotropic photoelasticity was studied. The study consisted of both theoretical and experimental phases. In the theoretical phase a stress-optic law was developed. The stress-optic law included the effects of residual birefringence in the relation between applied stress and the material's optical response. The experimental phase had several portions. First, it was shown that four-point bending tests and the concept of an optical neutral axis could be conveniently used to calibrate the stress-optic behavior of the material. Second, the actual optical response of an orthotropic disk in diametral compression was compared with theoretical predictions. Third, the stresses in the disk were determined from the observed optical response, the stress-optic law, and a finite-difference form of the plane stress equilibrium equations. It was concluded that orthotropic photoelasticity is not as accurate as isotropic photoelasticity. This is believed to be due to the lack of good fringe resolution and the low sensitivity of most orthotropic photoelastic materials.

Tube Bulge Process : Theoretical Analysis and Finite Element Simulations

NASA Astrophysics Data System (ADS)

Velasco, Raphael; Boudeau, Nathalie

2007-05-01

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

The Case Study Approach: Some Theoretical, Methodological and Applied Considerations

DTIC Science & Technology

2013-06-01

For example, a variety of programs/software are available such as: NUDIST , ATLAS/ti, HyperRESEARCH, AQUAD etc (Kelle 1997; Barry 1998... Nudist compared." Sociological Research Online 3(3). Baruch, Y. & Labert, R. (2007). "Organizational anxiety: Applying psychological concepts into

Research on Internet-Supported Learning: A Review

ERIC Educational Resources Information Center

Bekele, Teklu Abate; Menchaca, Michael Paul

2008-01-01

How did the Internet affect learning in higher education? What methodological and theoretical issues characterized research on Internet-Supported Learning (ISL)? What implications existed for future research? A constant comparative, qualitative analysis of 29 studies indicated grade achievement was the prime measure of effectiveness in ISL…

Positron total scattering cross-sections for alkali atoms

NASA Astrophysics Data System (ADS)

Sinha, Nidhi; Singh, Suvam; Antony, Bobby

2018-01-01

Positron-impact total scattering cross-sections for Li, Na, K, Rb, Cs and Fr atoms are calculated in the energy range from 5-5000 eV employing modified spherical complex optical potential formalism. The main aim of this work is to apply this formalism to the less studied positron-target collision systems. The results are compared with previous theoretical and experimental data, wherever available. In general, the present data show overall agreement and consistency with other results. Furthermore, we have done a comparative study of the results to investigate the effect of atomic size on the cross-sections as we descend through the group in the periodic table. We have also plotted a correlation graph of the present total cross-sections with polarizability and number of target electrons. The two correlation plots confirm the credibility and consistency of the present results. Besides, this is the first theoretical attempt to report positron-impact total cross-sections of alkali atoms over such a wide energy range.

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

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

Essential amino acids interacting with flavonoids: A theoretical approach

NASA Astrophysics Data System (ADS)

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

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

Theoretical and experimental study of fenofibrate and simvastatin

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Building child trauma theory from longitudinal studies: a meta-analysis.

PubMed

Alisic, Eva; Jongmans, Marian J; van Wesel, Floryt; Kleber, Rolf J

2011-07-01

Many children are exposed to traumatic events, with potentially serious psychological and developmental consequences. Therefore, understanding development of long-term posttraumatic stress in children is essential. We aimed to contribute to child trauma theory by focusing on theory use and theory validation in longitudinal studies. Forty studies measuring short-term predictors and long-term posttraumatic stress symptoms were identified and coded for theoretical grounding, sample characteristics, and correlational effect sizes. Explicit theoretical frameworks were present in a minority of the studies. Important predictors of long-term posttraumatic stress were symptoms of acute and short-term posttraumatic stress, depression, anxiety, and parental posttraumatic stress. Female gender, injury severity, duration of hospitalization, and elevated heart rate shortly after hospitalization yielded small effect sizes. Age, minority status, and socioeconomic status were not significantly related to long-term posttraumatic stress reactions. Since many other variables were not studied frequently enough to compute effect sizes, existing theoretical frameworks could only be partially confirmed or falsified. Child trauma theory-building can be facilitated by development of encouraging journal policies, the use of comparable methods, and more intense collaboration. Copyright © 2011 Elsevier Ltd. All rights reserved.

A theoretical study of a laminar diffusion flame

NASA Technical Reports Server (NTRS)

Frair, K. L.

1978-01-01

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

A monopole model for annihilation line emission from the Galactic center

NASA Astrophysics Data System (ADS)

Wang, D. Y.; Peng, Q. H.

Two traditional theoretical interpretations of the observed plasmapause are compared, namely, the plasmapause as: (1) the boundary between closed flux tubes that have been in the inner magnetosphere for several days and those that have recently drifted in from the magnetotail or (2) the last closed electric equipotential. Although the two interpretations become equivalent in the case where the electric-field pattern is steady for several days, interpretation 1 seems theoretically more secure for typical magnetospheric conditions. The results of old theoretical studies of the effects of time variations in the electric-field pattern on the shape of the plasmapause are reviewed briefly. The formulation of the present version of the Rice Convection Model is also reviewed. Preliminary results of recent computations of quiet-time electric fields, carried out with this model, are presented and discussed.

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene.

PubMed

Mackie, Cameron J; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Buma, Wybren Jan; Lee, Timothy J; Tielens, Alexander G G M

2015-12-14

Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesian derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C-H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene

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

Mackie, Cameron J., E-mail: mackie@strw.leidenuniv.nl; Candian, Alessandra; Tielens, Alexander G. G. M.

2015-12-14

Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesianmore » derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C–H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.« less

Identification of multiple intelligences for high school students in theoretical and applied science courses

NASA Astrophysics Data System (ADS)

Wiseman, D. Kim

Historically educators in the United States have used the Stanford-Binet intelligence test to measure a students' ability in logical/mathematical and linguistic domains. This measurement is being used by a society that has evolved from agrarian and industrial-based economies to what is presently labeled a technological society. As society has changed so have the educational needs of the students who will live in this technological society. This study assessed the multiple intelligences of high school students enrolled in theoretical and applied science (physics and applied physics) courses. Studies have verified that performance and outcomes of students enrolled in these courses are similar in standardized testing but instructional methodology and processes are dissimilar. Analysis of multiple intelligence profiles collected from this study found significant differences in logical/mathematical, bodily/kinesthetic and intrapersonal multiple intelligences of students in theoretical science courses compared to students in applied science courses. Those differences clearly illustrate why it is imperative for educators to expand the definition of intelligence for students entering the new millennium.

The efficacy of attentional distraction and sensory monitoring in chronic pain patients: A meta-analysis.

PubMed

Van Ryckeghem, Dimitri Ml; Van Damme, Stefaan; Eccleston, Christopher; Crombez, Geert

2018-02-01

Attentional strategies, such as distraction and sensory monitoring, are often offered to reduce pain and pain-related distress. However, evidence for their efficacy in chronic pain patients is equivocal. We report a meta-analysis on the efficacy of distraction and sensory monitoring in chronic pain patients, and explore possible methodological and theoretical moderators. The scientific literature was searched for relevant articles, which were coded for methodological quality and several theoretical and methodological moderator variables. Only 10 articles fulfilled the search criteria. Eight studies allowed us to compare distraction with a control condition, two studies to compare sensory monitoring with a control condition, and four studies to compare the effect of distraction with the effect of sensory monitoring. Overall, results indicate that distraction did not differ from control in altering pain experience (k=8; Hedges' g=0.10, ns) and distress (k=2; Hedges' g=0.549). Sensory monitoring did also not alter pain experience (k=2; Hedges' g=-0.21, ns) and distress (k=1; Hedges' g=-0.191, ns). We found no evidence to support the superiority of distraction or sensory monitoring in altering pain compared to control conditions. We offer guidance for future theory-driven research to investigate distraction and sensory monitoring in this largely unexplored field, albeit one replete with methodological difficulties. Copyright © 2017 Elsevier Ltd. All rights reserved.

Dual frequency microwave radiometer measurements of soil moisture for bare and vegetated rough surfaces

NASA Technical Reports Server (NTRS)

Lee, S. L.

1974-01-01

Controlled ground-based passive microwave radiometric measurements on soil moisture were conducted to determine the effects of terrain surface roughness and vegetation on microwave emission. Theoretical predictions were compared with the experimental results and with some recent airborne radiometric measurements. The relationship of soil moisture to the permittivity for the soil was obtained in the laboratory. A dual frequency radiometer, 1.41356 GHz and 10.69 GHz, took measurements at angles between 0 and 50 degrees from an altitude of about fifty feet. Distinct surface roughnesses were studied. With the roughness undisturbed, oats were later planted and vegetated and bare field measurements were compared. The 1.4 GHz radiometer was less affected than the 10.6 GHz radiometer, which under vegetated conditions was incapable of detecting soil moisture. The bare surface theoretical model was inadequate, although the vegetation model appeared to be valid. Moisture parameters to correlate apparent temperature with soil moisture were compared.

Theoretical study of Diels-Alder cycloadditions of butadiene to C{sub 70}. An insight into the chemical reactivity of C{sub 70} as compared to C{sub 60}

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

Mestres, J.; Duran, M.; Sola, M.

1996-05-02

The eight unique Diels-Alder cycloadditions of butadiene to C{sub 70} are analyzed theoretically and compared with the well-established, two possible Diels-Alder cycloadditions of butadiene to C{sub 60}. Full geometry optimizations of reactants, adducts, and transition states are performed using the AMI semiempirical method followed by single-point ab initio energy calculations. The results show that the cycloaddition of butadiene to the C{sub 70} fullerene in the gas phase is slightly more reactive than that to C{sub 60}. However, in toluene solution calculations yield that the different solvent effects on C{sub 60} and C{sub 70} cause a significant decrease of the energymore » barrier in the C{sub 60} cycloaddition, thus predicting a larger reactivity for C{sub 60} as compared to the C{sub 70} fullerene. 36 refs., 2 figs., 3 tabs.« less

Inflight Characterization of the Cassini Spacecraft Propellant Slosh and Structural Frequencies

NASA Technical Reports Server (NTRS)

Lee, Allan Y.; Stupik, Joan

2015-01-01

While there has been extensive theoretical and analytical research regarding the characterization of spacecraft propellant slosh and structural frequencies, there have been limited studies to compare the analytical predictions with measured flight data. This paper uses flight telemetry from the Cassini spacecraft to get estimates of high-g propellant slosh frequencies and the magnetometer boom frequency characteristics, and compares these values with those predicted by theoretical works. Most Cassini attitude control data are available at a telemetry frequency of 0.5 Hz. Moreover, liquid sloshing is attenuated by propellant management device and attitude controllers. Identification of slosh and structural frequency are made on a best-effort basis. This paper reviews the analytical approaches that were used to predict the Cassini propellant slosh frequencies. The predicted frequencies are then compared with those estimated using telemetry from selected Cassini burns where propellant sloshing was observed (such as the Saturn Orbit Insertion burn). Determination of the magnetometer boom structural frequency is also discussed.

Theoretical and experimental study for the biomimetic recognition of levothyroxine hormone on magnetic molecularly imprinted polymer.

PubMed

Moura, Silio Lima; Fajardo, Laura Martinez; Cunha, Leonardo Dos Anjos; Sotomayor, Maria Del Pilar Taboada; Machado, Francisco Bolivar Correto; Ferrão, Luiz Fernando Araújo; Pividori, Maria Isabel

2018-06-01

This study addresses the rational design of a magnetic molecularly imprinted polymer (magnetic-MIP) for the selective recognition of the hormone levothyroxine. The theoretical study was carried out by the density functional theory (DFT) computations considering dispersion interaction energies, and using the D2 Grimme's correction. The B97-D/def2-SV(P)/PCM method is used not only for studying the structure of the template the and monomer-monomer interactions, but also to assess the stoichiometry, noncovalent binding energies, solvation effects and thermodynamics properties such as binding energy. Among the 13 monomers studied in silico, itaconic acid is the most suitable according to the thermodynamic values. In order to assess the efficiency of the computational study, three different magnetic-MIPs based on itaconic acid, acrylic acid and acrylamide were synthesized and experimentally compared. The theoretical results are in agreement with experimental binding studies based on laser confocal microscopy, magneto-actuated immunoassay and electrochemical sensing. Furthermore, and for the first time, the direct electrochemical sensing of L-thyroxine preconcentrated on magnetic-MIP was successfully performed on magneto-actuated electrodes within 30 min with a limit of detection of as low as 0.0356 ng mL -1 which cover the clinical range of total L-thyroxine. Finally, the main analytical features were compared with the gold standard method based on commercial competitive immunoassays. This work provides a thoughtful strategy for magnetic molecularly imprinted polymer design, synthesis and application, opening new perspectives in the integration of these materials in magneto-actuated approaches for replacing specific antibodies in biosensors and microfluidic devices. Copyright © 2018 Elsevier B.V. All rights reserved.

Theoretical insights of proton transfer and hydrogen bonded charge transfer complex of 1,2-dimethylimidazolium-3,5-dinitrobenzoate crystal

NASA Astrophysics Data System (ADS)

Afroz, Ziya; Faizan, Mohd.; Alam, Mohammad Jane; Ahmad, Shabbir; Ahmad, Afaq

2018-04-01

Proton transfer (PT) and hydrogen bonded charge transfer (HBCT) 1:1 complex of 1,2-dimethylimidazole (DMI) and 3,5-dinitrobenzoic acid (DNBA) have been theoretically analyzed and compared with reported experimental results. Both the structures in the isolated gaseous state have been optimized at DFT/B3LYP/6-311G(d,p) level of theory and further, the PT energy barrier has been calculated from potential energy surface scan. Along with structural investigations, theoretical vibrational spectra have been inspected and compared with the FTIR spectrum. Moreover, frontier molecular analysis has also been carried out.

Method for Studying Helicopter Longitudinal Maneuver Stability

NASA Technical Reports Server (NTRS)

Amer, Kenneth B

1954-01-01

A theoretical analysis of helicopter maneuver stability is made and the results are compared with experimental results for both a single and a tandem rotor helicopter. Techniques are described for measuring in flight the significant stability derivatives for use with the theory to aid in design studies of means for achieving marginal maneuver stability for a prototype helicopter.

Predicting and Explaining Students' Stress with the Demand-Control Model: Does Neuroticism Also Matter?

ERIC Educational Resources Information Center

Schmidt, Laura I.; Sieverding, Monika; Scheiter, Fabian; Obergfell, Julia

2015-01-01

University students often report high stress levels, and studies even suggest a recent increase. However, there is a lack of theoretically based research on the structural conditions that influence students' perceived stress. The current study compared the effects of Karasek's demand-control dimensions with the influence of neuroticism to address…

Readiness in the Basal Reader: An Update.

ERIC Educational Resources Information Center

Perkins, Pamela

A study examined two 1989 basal reading series' (published by McGraw Hill and Holt) readiness/priming sequences in order to ascertain the theoretical bases of each and then compared the findings with those of an earlier study. All pages of the readiness/priming sequence student texts and workbooks of both basal reading series were analyzed using…

Description of alpha-nucleus interaction cross sections for cosmic ray shielding studies

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.; Townsend, Lawrence W.; Wilson, John W.

1993-01-01

Nuclear interactions of high-energy alpha particles with target nuclei important for cosmic ray studies are discussed. Models for elastic, quasi-elastic, and breakup reactions are presented and compared with experimental data. Energy-dependent interaction cross sections and secondary spectra are presented based on theoretical models and the limited experimental data base.

Educational Policy Transfer in an Era of Globalization: Theory--History--Comparison. Comparative Studies Series. Volume 23

ERIC Educational Resources Information Center

Rappleye, Jeremy

2012-01-01

As education becomes increasingly global, the processes and politics of transfer have become a central focus of research. This study provides a comprehensive analysis of contemporary theoretical and analytical work aimed at exploring international educational reform and reveals the myriad ways that globalization is now fundamentally altering our…

An Evaluation of the Self-Efficacy Theory in Agricultural Education

ERIC Educational Resources Information Center

McKim, Aaron J.; Velez, Jonathan J.

2016-01-01

This research sought to evaluate the use of the self-efficacy theory in agricultural education. A total of 30 studies, published between 1997 and 2013 using self-efficacy as a theoretical foundation were compiled and analyzed. The findings of these studies were compared to expected outcomes identified by the self-efficacy theory, specifically the…

Neuropragmatics: Extralinguistic Pragmatic Ability is Better Preserved in Left-Hemisphere-Damaged Patients than in Right-Hemisphere-Damaged Patients

ERIC Educational Resources Information Center

Cutica, Ilaria; Bucciarelli, Monica; Bara, Bruno G.

2006-01-01

The aim of the present study is to compare the pragmatic ability of right- and left-hemisphere-damaged patients excluding the possible interference of linguistic deficits. To this aim, we study extralinguistic communication, that is communication performed only through gestures. The Cognitive Pragmatics Theory provides the theoretical framework:…

Rethinking a Case Study Method in Educational Research: A Comparative Analysis Method in Qualitative Research

ERIC Educational Resources Information Center

Murakami, Yusuke

2013-01-01

There are two types of qualitative research that analyze a small number of cases or a single case: idiographic differentiation and nomothetic/generalization. There are few case studies of generalization. This is because theoretical inclination is weak in the field of education, and the binary framework of quantitative versus qualitative research…

Process Evaluation of an Integrated Health Promotion/Occupational Health Model in WellWorks-2

ERIC Educational Resources Information Center

Hunt, Mary Kay; Lederman, Ruth; Stoddard, Anne M.; LaMontagne, Anthony D.; McLellan, Deborah; Combe, Candace; Barbeau, Elizabeth; Sorensen, Glorian

2005-01-01

Disparities in chronic disease risk by occupation call for new approaches to health promotion. WellWorks-2 was a randomized, controlled study comparing the effectiveness of a health promotion/occupational health program (HP/OHS) with a standard intervention (HP). Interventions in both studies were based on the same theoretical foundations. Results…

Theoretical substantiation of biological efficacy enhancement for β-delayed particle decay {sup 9}C beam: A Monte Carlo study in combination with analysis with the local effect model approach

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

Tian, Liheng; Yan, Yuanlin; Ma, Yuanyuan

Purpose: To improve the efficacy of heavy ion therapy, β-delayed particle decay {sup 9}C beam as a double irradiation source for cancer therapy has been proposed. The authors’ previous experiment showed that relative biological effectiveness (RBE) values at the depths around the Bragg peak of a {sup 9}C beam were enhanced and compared to its stable counterpart {sup 12}C beam. The purpose of this study was to explore the nature of the biological efficacy enhancement theoretically. Methods: A Monte Carlo simulation study was conducted in this study. First a simplified cell model was established so as to form a tumormore » tissue. Subsequently, the tumor tissue was imported into the Monte Carlo simulation software package GATE and then the tumor cells were virtually irradiated with comparable {sup 9}C and {sup 12}C beams, respectively, in the simulations. The transportation and particle deposition data of the {sup 9}C and {sup 12}C beams, derived from the GATE simulations, were analyzed with the authors’ local effect model implementation so as to deduce cell survival fractions. Results: The particles emitted from the decay process of deposited {sup 9}C particles around a cell nucleus increased the dose delivered to the nucleus and elicited clustered damages around the secondary particles’ trajectories. Therefore, compared to the {sup 12}C beam, the RBE value of the {sup 9}C beam increased at the depths around their Bragg peaks. Conclusions: Collectively, the increased local doses and clustered damages due to the decayed particles emitted from deposited {sup 9}C particles led to the RBE enhancement in contrast with the {sup 12}C beam. Thus, the enhanced RBE effect of a {sup 9}C beam for a simplified tumor model was shown theoretically in this study.« less

Inter-station coda wavefield studies using a novel icequake database on Erebus volcano

NASA Astrophysics Data System (ADS)

Chaput, J. A.; Campillo, M.; Roux, P.; Aster, R. C.

2013-12-01

Recent theoretical advances pertaining to the properties of multiply scattered wavefields have yielded a plethora of numerical and controlled source studies aiming to better understand what information may be derived from these otherwise chaotic signals. Practically, multiply scattered wavefields are difficult to compare to numerically derived models due to a combination of source paucity/directionality and array density limitations, particularly in passive seismology scenarios. Furthermore, in situations where data quantities are abundant, such as for ambient noise correlations, it remains very difficult to recover pseudo-Green's function symmetry in the ballistic components of the wavefield, let alone in the coda of the correlations. In this study, we use a large network of short period and broadband instruments on Erebus volcano to show that actual Green's function recovery is indeed possible in some cases. We make use of a large database of small impulsive icequakes distributed randomly on the summit plateau and, using fundamental theoretical properties of equipartitioned wavefields and interstation icequake coda correlations, are able to directly derive notoriously difficult quantities such as the bulk elastic mean free path for the volcano, demonstrations of correlation coda symmetry and its dependence on the number of icequakes used, and a theoretically predicted coherent backscattering amplification factor associated with weak localization. We furthermore show that stable equipartition and H^2/V^2 ratios may be consistently observed for icequake coda, and we perform simple depth inversions of these frequency dependent quantities to compare with known structures.

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

PubMed

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

2018-04-22

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

Morphological and behavioral limit of visual resolution in temperate (Hippocampus abdominalis) and tropical (Hippocampus taeniopterus) seahorses.

PubMed

Lee, Hie Rin; O'Brien, Keely M Bumsted

2011-07-01

Seahorses are visually guided feeders that prey upon small fast-moving crustaceans. Seahorse habitats range from clear tropical to turbid temperate waters. How are seahorse retinae specialized to mediate vision in these diverse environments? Most species of seahorse have a specialization in their retina associated with acute vision, the fovea. The purpose of this study was to characterize the fovea of temperate Hippocampus abdominalis and tropical H. taeniopterus seahorses and to investigate their theoretical and behavioral limits of visual resolution. Their foveae were identified and photoreceptor (PR) and ganglion cell (GC) densities determined throughout the retina and topographically mapped. The theoretical limit of visual resolution was calculated using formulas taking into account lens radius and either cone PR or GC densities. Visual resolution was determined behaviorally using reactive distance. Both species possess a rod-free convexiclivate fovea. PR and GC densities were highest along the foveal slope, with a density decrease within the foveal center. Outside the fovea, there was a gradual density decrease towards the periphery. The theoretically calculated visual resolution on the foveal slope was poorer for H. abdominalis (5.25 min of arc) compared with H. taeniopterus (4.63 min of arc) based on PR density. Using GC density, H. abdominalis (9.81 min of arc) had a lower resolution compared with H. taeniopterus (9.04 min of arc). Behaviorally, H. abdominalis had a resolution limit of 1090.64 min of arc, while H. taeniopterus was much smaller, 692.86 min of arc. Although both species possess a fovea and the distribution of PR and GC is similar, H. taeniopterus has higher PR and GC densities on the foveal slope and better theoretical and behaviorally measured visual resolution compared to H. abdominalis. These data indicate that seahorses have a well-developed acute visual system, and tropical seahorses have higher visual resolution compared to temperate seahorses.

A Longitudinal Study of Individual and Organisational Learning

ERIC Educational Resources Information Center

Campbell, Timothy T.; Armstrong, Steven J.

2013-01-01

Purpose: The purpose of this paper is to empirically examine organisational learning (OL) and individual managerial learning and provide a comparative evaluation of the ability of each to generate organisational benefits. Design/methodology/approach: A theoretical model of organisational learning is developed which was then longitudinally tested…

Transverse oscillations in plasma wakefield experiments at FACET

NASA Astrophysics Data System (ADS)

Adli, E.; Lindstrøm, C. A.; Allen, J.; Clarke, C. I.; Frederico, J.; Gessner, S. J.; Green, S. Z.; Hogan, M. J.; Litos, M. D.; White, G. R.; Yakimenko, V.; An, W.; Clayton, C. E.; Marsh, K. A.; Mori, W. B.; Joshi, C.; Vafaei-Najafabadi, N.; Corde, S.; Lu, W.

2016-09-01

We study transverse effects in a plasma wakefield accelerator. Experimental data from FACET with asymmetry in the beam-plasma system is presented. Energy dependent centroid oscillations are observed on the accelerated part of the charge. The experimental results are compared to PIC simulations and theoretical estimates.

Ultimate strength capacity of a square hollow section filled with fibrous foamed concrete

NASA Astrophysics Data System (ADS)

Amirah Azra Khairuddin, Siti; Rahman, Norashidah Abd; Jamaluddin, Norwati; Jaini, Zainorizuan Mohd; Ali, Noorwirdawati

2017-11-01

Concrete-filled sections used as building columns have become popular due to their architectural and structural elements. In recent years, there has been a renewed call for the improvement of materials used as concrete to fill the composite columns. Among these materials, foamed concrete has received great attention due to its structural characteristics and its potential as a construction material used in hollow sections. However, its behaviors as infill material in a hollow section, such as its strength and failure mode, should be investigated. In this study, experimental research was conducted to compare the experimental and theoretical values of its ultimate strength capacity. Eight specimens of hollow steel sections with two different thicknesses were filled with fibrous foamed concrete and then subjected to compression load. The obtained results were compared with those obtained from a hollow section with the same thicknesses, but were filled with normal foamed concrete. Results show that the ultimate strength capacity of the experimental value is the same as that of the theoretical value based on Eurocode 4. The largest percentage values between theoretical and experimental results for thicknesses of 2 and 4 mm are 58% and 55%, respectively.

Long distance electron-transfer mechanism in peptidylglycine alpha-hydroxylating monooxygenase: a perfect fitting for a water bridge.

PubMed

de la Lande, Aurélien; Martí, Sergio; Parisel, Olivier; Moliner, Vicent

2007-09-26

The active sites of copper enzymes have been the subject of many theoretical and experimental investigations from a number of years. Such studies have embraced topics devoted to the modeling of the first coordination sphere at the metallic cations up to the development of biomimetic, or bioinspired, catalytic systems. At least from the theoretical viewpoint, fewer efforts have been dedicated to elucidate how the two copper cations act concertedly in noncoupled dicopper enzymes such as peptidylglycine alpha-hydroxylating monooxygenase (PHM) and dopamine beta-monooxygenase (DbetaM). In these metalloenzymes, an electronic transfer is assumed between the two distant copper cations (11 A). Recent experimental results suggest that this transfer occurs through water molecules, a phenomenon which has been theoretically evidenced to be of high efficiency in the case of cytochrome b5 (Science, 2005, 310, 1311). In the present contribution dedicated to PHM, we overpass the common theoretical approaches dedicated to the electronic and geometrical structures of sites CuM or CuH restricted to their first coordination spheres and aim at directly comparing theoretical results to the experimentally measured activity of the PHM enzyme. To achieve this goal, molecular dynamics simulations were performed on wild-type and various mutants of PHM. More precisely, we provide an estimate of the electron-transfer efficiency between the CuM and CuH sites by means of such molecular dynamics simulations coupled to Marcus theory joined to the Beratan model to approximate the required coupling matrix elements. The theoretical results are compared to the kinetics measurements performed on wild and mutated PHM. The present work, the dynamic aspects of which are essential, accounts for the experimental results issued from mutagenesis. It supports the conclusion that an electronic transfer can occur between two copper(I) sites along a bridge involving a set of hydrogen and chemical bonds. Residue Gln170 is evidenced to be the keystone of this water-mediated pathway.

Study of ICRF wave propagation and plasma coupling efficiency in a linear magnetic mirror device

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

Peng, S.Y.

1991-07-01

Ion Cyclotron Range of Frequency (ICRF) wave propagation in an inhomogeneous axial magnetic field in a cylindrical plasma-vacuum system has historically been inadequately modelled. Previous works either sacrifice the cylindrical geometry in favor of a simpler slab geometry, concentrate on the resonance region, use a single mode to represent the entire field structure, or examine only radial propagation. This thesis performs both analytical and computational studies to model the ICRF wave-plasma coupling and propagation problem. Experimental analysis is also conducted to compare experimental results with theoretical predictions. Both theoretical as well as experimental analysis are undertaken as part of themore » thesis. The theoretical studies simulate the propagation of ICRF waves in an axially inhomogeneous magnetic field and in cylindrical geometry. Two theoretical analysis are undertaken - an analytical study and a computational study. The analytical study treats the inhomogeneous magnetic field by transforming the (r,z) coordinate into another coordinate system ({rho},{xi}) that allows the solution of the fields with much simpler boundaries. The plasma fields are then Fourier transformed into two coupled convolution-integral equations which are then differenced and solved for both the perpendicular mode number {alpha} as well as the complete EM fields. The computational study involves a multiple eigenmode computational analysis of the fields that exist within the plasma-vacuum system. The inhomogeneous axial field is treated by dividing the geometry into a series of transverse axial slices and using a constant dielectric tensor in each individual slice. The slices are then connected by longitudinal boundary conditions.« less

A framework for comparing different image segmentation methods and its use in studying equivalences between level set and fuzzy connectedness frameworks

PubMed Central

Ciesielski, Krzysztof Chris; Udupa, Jayaram K.

2011-01-01

In the current vast image segmentation literature, there seems to be considerable redundancy among algorithms, while there is a serious lack of methods that would allow their theoretical comparison to establish their similarity, equivalence, or distinctness. In this paper, we make an attempt to fill this gap. To accomplish this goal, we argue that: (1) every digital segmentation algorithm A should have a well defined continuous counterpart MA, referred to as its model, which constitutes an asymptotic of A when image resolution goes to infinity; (2) the equality of two such models MA and MA′ establishes a theoretical (asymptotic) equivalence of their digital counterparts A and A′. Such a comparison is of full theoretical value only when, for each involved algorithm A, its model MA is proved to be an asymptotic of A. So far, such proofs do not appear anywhere in the literature, even in the case of algorithms introduced as digitizations of continuous models, like level set segmentation algorithms. The main goal of this article is to explore a line of investigation for formally pairing the digital segmentation algorithms with their asymptotic models, justifying such relations with mathematical proofs, and using the results to compare the segmentation algorithms in this general theoretical framework. As a first step towards this general goal, we prove here that the gradient based thresholding model M∇ is the asymptotic for the fuzzy connectedness Udupa and Samarasekera segmentation algorithm used with gradient based affinity A∇. We also argue that, in a sense, M∇ is the asymptotic for the original front propagation level set algorithm of Malladi, Sethian, and Vemuri, thus establishing a theoretical equivalence between these two specific algorithms. Experimental evidence of this last equivalence is also provided. PMID:21442014

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Exercise efficiency of low power output cycling.

PubMed

Reger, M; Peterman, J E; Kram, R; Byrnes, W C

2013-12-01

Exercise efficiency at low power outputs, energetically comparable to daily living activities, can be influenced by homeostatic perturbations (e.g., weight gain/loss). However, an appropriate efficiency calculation for low power outputs used in these studies has not been determined. Fifteen active subjects (seven females, eight males) performed 14, 5-min cycling trials: two types of seated rest (cranks vertical and horizontal), passive (motor-driven) cycling, no-chain cycling, no-load cycling, cycling at low (10, 20, 30, 40 W), and moderate (50, 60, 80, 100, 120 W) power outputs. Mean delta efficiency was 57% for low power outputs compared to 41.3% for moderate power outputs. Means for gross (3.6%) and net (5.7%) efficiencies were low at the lowest power output. At low power outputs, delta and work efficiency values exceeded theoretical values. In conclusion, at low power outputs, none of the common exercise efficiency calculations gave values comparable to theoretical muscle efficiency. However, gross efficiency and the slope and intercept of the metabolic power vs mechanical power output regression provide insights that are still valuable when studying homeostatic perturbations. © 2012 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Theoretical study on surface plasmon properties of gold nanostars

NASA Astrophysics Data System (ADS)

Shan, Feng; Zhang, Tong

2018-03-01

With the rapid development of nanotechnology, the surface plasmon properties of metal nanostructures have become the focus of research. In this paper, a multi-tip gold nanostars (GNSs) structure is designed theoretically, and its surface plasmon properties are simulated by using the finite element method (FEM), which is practical and versatile. Compared with the traditional spherical and triangular plate particles, the results show that the tip structure of the GNSs has a stronger hot spots effect, resulting in greater local field enhancement properties. The relationship between the structure parameters of GNSs and their resonance peaks was also studied. The results indicate that the resonance peaks of GNSs depend strongly on the size, spacing between two GNSs, quantity and refractive index of the GNSs.

Theoretical study of aerodynamic characteristics of wings having vortex flow

NASA Technical Reports Server (NTRS)

Reddy, C. S.

1979-01-01

The aerodynamic characteristics of slender wings having separation induced vortex flows are investigated by employing three different computer codes--free vortex sheet, quasi vortex lattice, and suction analogy methods. Their capabilities and limitations are examined, and modifications are discussed. Flat wings of different configurations: arrow, delta, and diamond shapes, as well as cambered delta wings, are studied. The effect of notch ratio on the load distributions and the longitudinal characteristics of a family of arrow and diamond wings is explored. The sectional lift coefficients and the accumulated span loadings are determined for an arrow wing and are seen to be unusual in comparison with the attached flow results. The theoretically predicted results are compared with the existing experimental values.

A theoretical study of alpha star populations in loaded nuclear emulsions

USGS Publications Warehouse

Senftle, F.E.; Farley, T.A.; Stieff, L.R.

1954-01-01

This theoretical study of the alpha star populations in loaded emulsions was undertaken in an effort to find a quantitative method for the analysis of less than microgram amounts of thorium in the presence of larger amounts of uranium. Analytical expressions for each type of star from each of the significantly contributing members of the uranium and thorium series as well as summation formulas for the whole series have been computed. The analysis for thorium may be made by determining the abundance of five-branched stars in a loaded nuclear emulsion and comparing of observed and predicted star populations. The comparison may also be used to check the half-lives of several members of the uranium and thorium series. ?? 1954.

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

NASA Astrophysics Data System (ADS)

Krautschneider, W.

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

Comparative developmental psychology: how is human cognitive development unique?

PubMed

Rosati, Alexandra G; Wobber, Victoria; Hughes, Kelly; Santos, Laurie R

2014-04-29

The fields of developmental and comparative psychology both seek to illuminate the roots of adult cognitive systems. Developmental studies target the emergence of adult cognitive systems over ontogenetic time, whereas comparative studies investigate the origins of human cognition in our evolutionary history. Despite the long tradition of research in both of these areas, little work has examined the intersection of the two: the study of cognitive development in a comparative perspective. In the current article, we review recent work using this comparative developmental approach to study non-human primate cognition. We argue that comparative data on the pace and pattern of cognitive development across species can address major theoretical questions in both psychology and biology. In particular, such integrative research will allow stronger biological inferences about the function of developmental change, and will be critical in addressing how humans come to acquire species-unique cognitive abilities.

Structural characterization, spectroscopic signatures, nonlinear optical response, and antioxidant property of 4-benzyloxybenzaldehyde and its binding activity with microtubule-associated tau protein

NASA Astrophysics Data System (ADS)

Anbu, V.; Vijayalakshmi, K. A.; Karthick, T.; Tandon, Poonam; Narayana, B.

2017-09-01

In the proposed work, the non-linear optical response, spectroscopic signature and binding activity of 4-Benzyloxybenzaldehyde (4BB) has been investigated. In order to find the vibrational contribution of functional groups in mixed or coupled modes in the experimental FT-IR and FT-Raman spectra, the potential energy distribution (PED) based on the internal coordinates have been computed. Since the molecule exists in the form of dimer in solid state, the electronic structure of dimer has been proposed in order to explain the intermolecular hydrogen bonding interactions via aldehyde group. The experimental and simulated powder X-ray diffraction data was compared and the miller indices which define the crystallographic planes in the crystal lattices were identified. Optical transmittance and absorbance measurement were taken at ambient temperature in order to investigate the transparency and optical band gap. For screening the material for nonlinear applications, theoretical second order hyperpolarizability studies were performed and compared with the standard reference urea. To validate the theoretical results, powder second harmonic generation (SHG) studies were carried out using Kurtz and Perry technique. The results show that the molecule studied in this work exhibit considerable non-linear optical (NLO) response. In addition to the characterization and NLO studies, we also claimed based on the experimental and theoretical data that the molecule shows antioxidant property and inhibition capability. Since the title molecule shows significant binding with Tau protein that helps to stabilize microtubules in the nervous system, the molecular docking investigation was performed to find the inhibition constant, binding affinity and active binding residues.

Application of spectroscopic methods (FT-IR, Raman, ECD and NMR) in studies of identification and optical purity of radezolid

NASA Astrophysics Data System (ADS)

Michalska, Katarzyna; Gruba, Ewa; Mizera, Mikołaj; Lewandowska, Kornelia; Bednarek, Elżbieta; Bocian, Wojciech; Cielecka-Piontek, Judyta

2017-08-01

In the presented study, N-{[(5S)-3-(2-fluoro-4‧-{[(1H-1,2,3-triazol-5-ylmethyl)amino]methyl}biphenyl-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide (radezolid) was synthesized and characterized using FT-IR, Raman, ECD and NMR. The aim of this work was to assess the possibility of applying classical spectral methods such as FT-IR, Raman, ECD and NMR spectroscopy for studies on the identification and optical purity of radezolid. The experimental interpretation of FT-IR and Raman spectra of radezolid was conducted in combination with theoretical studies. Density functional theory (DFT) with the B3LYP hybrid functional was used for obtaining radezolid spectra. Full identification was carried out by COSY, 1H {13C} HSQC and 1H {13C} HMBC experiments. The experimental NMR chemical shifts and spin-spin coupling constants were compared with theoretical calculations using the DFT method and B3LYP functional employing the 6-311 ++G(d,p) basis set and the solvent polarizable continuum model (PCM). The experimental ECD spectra of synthesized radezolid were compared with experimental spectra of the reference standard of radezolid. Theoretical calculations enabled us to conduct HOMO and LUMO analysis and molecular electrostatic potential maps were used to determine the active sites of microbiologically active form of radezolid enantiomer. The relationship between results of ab initio calculations and knowledge about chemical-biological properties of S-radezolid and other oxazolidinone derivatives are also discussed.

Comparative theoretical and experimental study of a Shack-Hartmann and a phase diversity sensor, for high-precision wavefront sensing dedicated to space active optics

NASA Astrophysics Data System (ADS)

Montmerle Bonnefois, A.; Fusco, T.; Meimon, S.; Michau, V.; Mugnier, L.; Sauvage, J.-F.; Engel, C.; Escolle, C.; Ferrari, M.; Hugot, E.; Liotard, A.; Bernot, M.; Carlavan, M.; Falzon, F.; Bret-Dibat, T.; Laubier, D.

2017-11-01

Earth-imaging or Universe Science satellites are always in need of higher spatial resolutions, in order to discern finer and finer details in images. This means that every new generation of satellites must have a larger main mirror than the previous one, because of the diffraction. Since it allows the use of larger mirrors, active optics is presently studied for the next generation of satellites. To measure the aberrations of such an active telescope, the Shack-Hartmann (SH), and the phase-diversity (PD) are the two wavefront sensors (WFS) considered preferentially because they are able to work with an extended source like the Earth's surface, as well as point sources like stars. The RASCASSE project was commissioned by the French spatial agency (CNES) to study the SH and PD sensors for high-performance wavefront sensing. It involved ONERA and Thales Alenia Space (TAS), and LAM. Papers by TAS and LAM on the same project are available in this conference, too [1,2]. The purpose of our work at ONERA was to explore what the best performance both wavefront sensors can achieve in a space optics context. So we first performed a theoretical study in order to identify the main sources of errors and quantify them - then we validated those results experimentally. The outline of this paper follows this approach: we first discuss phase diversity theoretical results, then Shack-Hartmann's, then experimental results - to finally conclude on each sensor's performance, and compare their weak and strong points.

Sarcasm and Advanced Theory of Mind Understanding in Children and Adults with Prelingual Deafness

ERIC Educational Resources Information Center

O'Reilly, Karin; Peterson, Candida C.; Wellman, Henry M.

2014-01-01

Two studies addressed key theoretical debates in theory of mind (ToM) development by comparing (a) deaf native signers (n = 18), (b) deaf late signers (n = 59), and (c) age-matched hearing persons (n = 74) in childhood (Study 1: n = 81) and adulthood (Study 2: n = 70) on tests of first- and second-order false belief and conversational sarcasm.…

Orbital Evasive Target Tracking and Sensor Management

DTIC Science & Technology

2012-03-30

maximize the total information gain in the observer-to-target assignment. We compare the information based approach to the game theoretic criterion where...tracking with multiple space borne observers. The results indicate that the game theoretic approach is more effective than the information based approach in...sensor management is to maximize the total information gain in the observer-to-target assignment. We compare the information based approach to the game

Uncertainties of predictions from parton distributions II: theoretical errors

NASA Astrophysics Data System (ADS)

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

2004-06-01

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

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.

Equivalent uniform dose concept evaluated by theoretical dose volume histograms for thoracic irradiation.

PubMed

Dumas, J L; Lorchel, F; Perrot, Y; Aletti, P; Noel, A; Wolf, D; Courvoisier, P; Bosset, J F

2007-03-01

The goal of our study was to quantify the limits of the EUD models for use in score functions in inverse planning software, and for clinical application. We focused on oesophagus cancer irradiation. Our evaluation was based on theoretical dose volume histograms (DVH), and we analyzed them using volumetric and linear quadratic EUD models, average and maximum dose concepts, the linear quadratic model and the differential area between each DVH. We evaluated our models using theoretical and more complex DVHs for the above regions of interest. We studied three types of DVH for the target volume: the first followed the ICRU dose homogeneity recommendations; the second was built out of the first requirements and the same average dose was built in for all cases; the third was truncated by a small dose hole. We also built theoretical DVHs for the organs at risk, in order to evaluate the limits of, and the ways to use both EUD(1) and EUD/LQ models, comparing them to the traditional ways of scoring a treatment plan. For each volume of interest we built theoretical treatment plans with differences in the fractionation. We concluded that both volumetric and linear quadratic EUDs should be used. Volumetric EUD(1) takes into account neither hot-cold spot compensation nor the differences in fractionation, but it is more sensitive to the increase of the irradiated volume. With linear quadratic EUD/LQ, a volumetric analysis of fractionation variation effort can be performed.

The construct-behavior gap in behavioral decision research: A challenge beyond replicability.

PubMed

Regenwetter, Michel; Robinson, Maria M

2017-10-01

Behavioral decision research compares theoretical constructs like preferences to behavior such as observed choices. Three fairly common links from constructs to behavior are (1) to tally, across participants and decision problems, the number of choices consistent with one predicted pattern of pairwise preferences; (2) to compare what most people choose in each decision problem against a predicted preference pattern; or (3) to enumerate the decision problems in which two experimental conditions generate a 1-sided significant difference in choice frequency 'consistent' with the theory. Although simple, these theoretical links are heuristics. They are subject to well-known reasoning fallacies, most notably the fallacy of sweeping generalization and the fallacy of composition. No amount of replication can alleviate these fallacies. On the contrary, reiterating logically inconsistent theoretical reasoning over and again across studies obfuscates science. As a case in point, we consider pairwise choices among simple lotteries and the hypotheses of overweighting or underweighting of small probabilities, as well as the description-experience gap. We discuss ways to avoid reasoning fallacies in bridging the conceptual gap between hypothetical constructs, such as, for example, "overweighting" to observable pairwise choice data. Although replication is invaluable, successful replication of hard-to-interpret results is not. Behavioral decision research stands to gain much theoretical and empirical clarity by spelling out precise and formally explicit theories of how hypothetical constructs translate into observable behavior. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Student Counselling Services in Some Areas.

ERIC Educational Resources Information Center

Hayashi, Kiyoshi

This is a brief report of a comparative study of student counseling services in Japan and some countries in the Pacific, Asia, Commonwealth, Europe and America. Various institutions of higher education were surveyed to determine the presence of established student counseling centers, the organization of the centers and the theoretical background…

Students Teach Students: Alternative Teaching in Greek Secondary Education

ERIC Educational Resources Information Center

Theodoropoulos, Anastasios; Antoniou, Angeliki; Lepouras, George

2016-01-01

The students of a Greek junior high school collaborated to prepare the teaching material of a theoretical Computer Science (CS) course and then shared their understanding with other students. This study investigates two alternative teaching methods (collaborative learning and peer tutoring) and compares the learning results to the traditional…

Teacher Job Satisfaction and Burnout Viewed through Social Comparisons

ERIC Educational Resources Information Center

Kitchel, Tracy; Smith, Amy R.; Henry, Anna L.; Robinson, J. Shane; Lawver, Rebecca G.; Park, Travis D.; Schell, Ashley

2012-01-01

Understanding job satisfaction, stress, and burnout within agricultural education has the potential to impact the profession's future. Studying these factors through the theoretical lens of social comparison takes a cultural approach by investigating how agriculture teachers interact with and compare themselves to others. The purpose of this study…

Antecedents of Children's Comprehension of the Purpose of Television Advertising.

ERIC Educational Resources Information Center

Faber, Ronald J.; And Others

A study was conducted to compare the relative importance of several different variables from different theoretical perspectives in explaining how children understood the advertising on commercial television. Sixty-seven first and third grade students were interviewed individually to assess their current stage of logical operations and role taking,…

University Students' Unions: Changing Functions, a UK and Comparative Perspective

ERIC Educational Resources Information Center

Guan, Lu; Cole, Michael; Worthington, Frank

2016-01-01

In this article, we consider the functions of students' unions (SUs) through a UK case study. First, a functional classification of educational representation; wider representation; delivery of commercial services and faciliating a student community is outlined. Second, we specify a theoretical framework in terms of neo-liberalism and therapeutic…

Analysis of the Relationship between Shared Leadership and Distributed Leadership

ERIC Educational Resources Information Center

Goksoy, Suleyman

2016-01-01

Problem Statement: The current study's purpose is: First, to examine the relationship between shared leadership and distributed leadership, which, despite having many similar aspects in theory and practice, are defined as separate concepts. Second, to compare the two approaches and dissipate the theoretical contradictions. In this sense, the main…

Cognitive Therapy and Assertive Training in the Treatment of Depression in Women.

ERIC Educational Resources Information Center

LaPointe, Karen A.

Little empirical study has been done on the efficacy of the variety of psychological approaches used to treat depression. The author reviews theoretical points of view: psychoanalytic, cognitive and behavioral, and constructs an experimental design to compare the relative effectiveness of cognitive therapy, assertiveness training and insight…

What Physicians Reason about during Admission Case Review

ERIC Educational Resources Information Center

Juma, Salina; Goldszmidt, Mark

2017-01-01

Research suggests that physicians perform multiple reasoning tasks beyond diagnosis during patient review. However, these remain largely theoretical. The purpose of this study was to explore reasoning tasks in clinical practice during patient admission review. The authors used a constant comparative approach--an iterative and inductive process of…

Vicarious Desensitization of Test Anxiety Through Observation of Video-taped Treatment

ERIC Educational Resources Information Center

Mann, Jay

1972-01-01

Procedural variations were compared for a vicarious group treatment of test anxiety involving observation of videotapes depicting systematic desensitization of a model. The theoretical implications of the present study and the feasibility of using videotaped materials to treat test anxiety and other avoidance responses in school settings are…

Notes on a Political Theory of Educational Organizations.

ERIC Educational Resources Information Center

Bacharach, Samuel B.

This essay reviews major trends in methodological and theoretical approaches to the study of organizations since the mid-sixties and espouses the political analysis of organizations, a position representing a middle ground between comparative structuralism and the loosely coupled systems approach. This position emphasizes micropolitics as well as…

Comparative Early Childhood Education Services: International Perspectives. Critical Cultural Studies of Childhood

ERIC Educational Resources Information Center

Duncan, Judith, Ed.; One, Sarah Te, Ed.

2012-01-01

This edited international collection re-conceptualizes the place of early childhood education and care services (ECEC) within communities and challenges traditional approaches to family involvement and partnerships in ECEC. Using a range of theoretical positions, the authors present research-based discussions from five countries which challenge…

Emotion-Work Performance among Dual-Earner Couples: Testing Four Theoretical Perspectives

ERIC Educational Resources Information Center

Minnotte, Krista Lynn; Stevens, Daphne Pedersen; Minnotte, Michael C.; Kiger, Gary

2007-01-01

This study compares four theories of domestic labor in their ability to predict relative emotion-work performance among dual-earner couples. Specifically, the authors investigate the effects of gender ideology, time availability, relative resources, and crossover factors on the dependent variable of relative emotion-work performance using…

Breaking Barriers to Educational Opportunities: A Comparative Analysis of Adolescent Intervention Programs

ERIC Educational Resources Information Center

Walsh, Rachael Mae

2010-01-01

While access to education may be increasing, equity still eludes the U.S. education system, specifically for low socioeconomic status students. Using both educational and deviance theoretical frames, this study examines the effectiveness of adolescent intervention programs with respect to educational attainment and deviant behaviors. The Education…

Reframing Approaches to Narrating Young People's Conceptualisations of Citizenship in Education Research

ERIC Educational Resources Information Center

Akar, Bassel

2018-01-01

Large-scale quantitative studies on citizenship and citizenship education research have advanced an international and comparative field of democratic citizenship education. Their instruments, however, informed by theoretical variables constructed in Western Europe and North America mostly measure young people's understandings of a predefined…

Theoretical Studies on InGaAs/InAlAs SAGCM Avalanche Photodiodes

NASA Astrophysics Data System (ADS)

Cao, Siyu; Zhao, Yue; ur Rehman, Sajid; Feng, Shuai; Zuo, Yuhua; Li, Chuanbo; Zhang, Lichun; Cheng, Buwen; Wang, Qiming

2018-05-01

In this paper, we provide a detailed insight on InGaAs/InAlAs separate absorption, grading, charge, and multiplication avalanche photodiodes (SAGCM APDs) and a theoretical model of APDs is built. Through theoretical analysis and two-dimensional (2D) simulation, the influence of charge layer and tunneling effect on the APDs is fully understood. The design of charge layer (including doping level and thickness) can be calculated by our predictive model for different multiplication thickness. We find that as the thickness of charge layer increases, the suitable doping level range in charge layer decreases. Compared to thinner charge layer, performance of APD varies significantly via several percent deviations of doping concentrations in thicker charge layer. Moreover, the generation rate ( G btt ) of band-to-band tunnel is calculated, and the influence of tunneling effect on avalanche field was analyzed. We confirm that avalanche field and multiplication factor ( M n ) in multiplication will decrease by the tunneling effect. The theoretical model and analysis are based on InGaAs/InAlAs APD; however, they are applicable to other APD material systems as well.

An eight-dimensional quantum dynamics study of the Cl + CH{sub 4}→ HCl + CH{sub 3} reaction

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

Liu, Na; Yang, Minghui, E-mail: yangmh@wipm.ac.cn

2015-10-07

In this work, the later-barrier reaction Cl + CH{sub 4} → HCl + CH{sub 3} is investigated with an eight-dimensional quantum dynamics method [R. Liu et al., J. Chem. Phys. 137, 174113 (2012)] on the ab initio potential energy surface of Czakó and Bowman [J. Chem. Phys. 136, 044307 (2012)]. The reaction probabilities with CH{sub 4} initially in its ground and vibrationally excited states are calculated with a time-dependent wavepacket method. The theoretical integral cross sections (ICSs) are extensively compared with the available experimental measurements. For the ground state reaction, the theoretical ICSs excellently agree with the experimental ones. Themore » good agreements are also achieved for ratios between ICSs of excited reactions. For ICS ratios between various states, the theoretical values are also consistent with the experimental observations. The rate constants over 200-2000 K are calculated and the non-Arrhenius effect has been observed which is coincident with the previous experimental observations and theoretical calculations.« less

Supersonic flow gradients at an overexpanded nozzle lip

NASA Astrophysics Data System (ADS)

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

2018-07-01

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

[Memorandum IV: Theoretical and Normative Grounding of Health Services Research].

PubMed

Baumann, W; Farin, E; Menzel-Begemann, A; Meyer, T

2016-05-01

With Memoranda and other initiatives, the German Network for Health Service Research [Deutsches Netzwerk Versorgungsforschung e.V. (DNVF)] is fostering the methodological quality of care research studies for years. Compared to the standards of empirical research, questions concerning the role and function of theories, theoretical approaches and scientific principles have not been taken up on its own. Therefore, the DNVF e.V. has set up a working group in 2013, which was commissioned to prepare a memorandum on "theories in health care research". This now presented memorandum will primarily challenge scholars in health care services research to pay more attention to questions concerning the theoretical arsenal and the background assumptions in the research process. The foundation in the philosophy of science, the reference to normative principles and the theory-bases of the research process are addressed. Moreover, the memorandum will call on to advance the theorizing in health services research and to strengthen not empirical approaches, research on basic principles or studies with regard to normative sciences and to incorporate these relevant disciplines in health services research. Research structures and funding of health services research needs more open space for theoretical reflection and for self-observation of their own, multidisciplinary research processes. © Georg Thieme Verlag KG Stuttgart · New York.

Comparison of information theoretic divergences for sensor management

NASA Astrophysics Data System (ADS)

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

2011-06-01

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

Case study and case-based research in emergency nursing and care: Theoretical foundations and practical application in paramedic pre-hospital clinical judgment and decision-making of patients with mental illness.

PubMed

Shaban, Ramon Z; Considine, Julie; Fry, Margaret; Curtis, Kate

2017-02-01

Generating knowledge through quality research is fundamental to the advancement of professional practice in emergency nursing and care. There are multiple paradigms, designs and methods available to researchers to respond to challenges in clinical practice. Systematic reviews, randomised control trials and other forms of experimental research are deemed the gold standard of evidence, but there are comparatively few such trials in emergency care. In some instances it is not possible or appropriate to undertake experimental research. When exploring new or emerging problems where there is limited evidence available, non-experimental methods are required and appropriate. This paper provides the theoretical foundations and an exemplar of the use of case study and case-based research to explore a new and emerging problem in the context of emergency care. It examines pre-hospital clinical judgement and decision-making of mental illness by paramedics. Using an exemplar the paper explores the theoretical foundations and conceptual frameworks of case study, it explains how cases are defined and the role researcher in this form of inquiry, it details important principles and the procedures for data gathering and analysis, and it demonstrates techniques to enhance trustworthiness and credibility of the research. Moreover, it provides theoretically and practical insights into using case study in emergency care. Copyright © 2017 College of Emergency Nursing Australasia. Published by Elsevier Ltd. All rights reserved.

Mutual influence between macrospin reversal order and spin-wave dynamics in isolated artificial spin-ice vertices

DOE PAGES

Montoncello, F.; Giovannini, L.; Bang, Wonbae; ...

2018-01-18

In this paper, we theoretically and experimentally investigate magnetization reversal and associated spin-wave dynamics of isolated threefold vertices that constitute a Kagome lattice. The three permalloy macrospins making up the vertex have an elliptical cross section and a uniform thickness. We study the dc magnetization curve and the frequency versus field curves (dispersions) of those spin-wave modes that produce the largest response. We also investigate each macrospin reversal from a dynamic perspective, by performing micromagnetic simulations of the reversal processes, and revealing their relationships to the soft-mode profile calculated at the equilibrium state immediately before reversal. The theoretical results aremore » compared with the measured magnetization curves and ferromagnetic resonance spectra. Finally, the agreement achieved suggests that a much deeper understanding of magnetization reversal and accompanying hysteresis can be achieved by combining theoretical calculations with static and dynamic magnetization experiments.« less

Measurement of Heat Transfer in Unbonded Silica Fibrous Insulation and Comparison with Theory

NASA Technical Reports Server (NTRS)

Daryabeigi, Kamran; Knutson, Jeffrey R.; Cunnington, George R.

2007-01-01

Effective thermal conductivity of a high porosity unbonded silica fibrous insulation specimen was measured over a pressure range of 0.001 to 750 torr (0.1 to 101.3 x 10(exp 3) Pa), and with large temperature gradients maintained across the sample thickness: hot side temperature range of 360 to 1360 K, with the cold side at room temperature. The measurements were compared with the theoretical solution of combined radiation/conduction heat transfer. The previously developed radiation heat transfer model used in this study is based on a modified diffusion approximation, and uses deterministic parameters that define the composition and morphology of the medium: distributions of fiber size and orientation, fiber volume fractions, and the spectral complex refractive index of the fibers. The close agreement between experimental and theoretical data further verifies the theoretical model over a wide range of temperatures and pressures.

Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Çırak, Çağrı; Ucun, Fatih

2013-04-01

In the present study, the experimental and theoretical harmonic and anharmonic vibrational frequencies of 4-chloro-3-nitrobenzonitrile were investigated. The experimental FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF), density functional B3LYP and M06-2X methods with 6-311++G(d,p) basis set by Gaussian 09 W program, for the first time. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental data, and they were seen to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found.

Experimental and Theoretical Study of Heat Conduction for Air up to 5000 K

NASA Technical Reports Server (NTRS)

Peng, Tzy-Cheng; Ahtye, Warren F.

1961-01-01

The theoretical value of the integral of thermal conductivity is compared with the experimental values from shock-tube measurements. The particular case considered is the one-dimensional nonsteady flow of heat through air at constant pressure. This approach has been previously described in NASA TR R-27. experiment was uncertain because of the large scatter in the experimental data. In this paper, an attempt is made to improve the correlation by use of a more refined calculation of the integral of thermal conductivity, and by use of improved experimental techniques and instrumentation. As a result of these changes, a much closer correlation is shown between the experimental and theoretical heat-flux potentials. This indicates that the predicted values of the coefficient of thermal conductivity for high-temperature air may be suitably accurate for many engineering needs, up to the limits of the test (4600 K).

Entropy factor for randomness quantification in neuronal data.

PubMed

Rajdl, K; Lansky, P; Kostal, L

2017-11-01

A novel measure of neural spike train randomness, an entropy factor, is proposed. It is based on the Shannon entropy of the number of spikes in a time window and can be seen as an analogy to the Fano factor. Theoretical properties of the new measure are studied for equilibrium renewal processes and further illustrated on gamma and inverse Gaussian probability distributions of interspike intervals. Finally, the entropy factor is evaluated from the experimental records of spontaneous activity in macaque primary visual cortex and compared to its theoretical behavior deduced for the renewal process models. Both theoretical and experimental results show substantial differences between the Fano and entropy factors. Rather paradoxically, an increase in the variability of spike count is often accompanied by an increase of its predictability, as evidenced by the entropy factor. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

Theoretical investigation of the molecular structure of the isoquercitrin molecule

NASA Astrophysics Data System (ADS)

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

1999-09-01

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

Magneto-rheological fluid shock absorbers for HMMWV

NASA Astrophysics Data System (ADS)

Gordaninejad, Faramarz; Kelso, Shawn P.

2000-04-01

This paper presents the development and evaluation of a controllable, semi-active magneto-rheological fluid (MRF) shock absorber for a High Mobility Multi-purpose Wheeled Vehicle (HMMWV). The University of Nevada, Reno (UNR) MRF damper is tailored for structures and ground vehicles that undergo a wide range of dynamic loading. It also has the capability for unique rebound and compression characteristics. The new MRF shock absorber emulates the original equipment manufacturer (OEM) shock absorber behavior in passive mode, and provides a wide controllable damping force range. A theoretical study is performed to evaluate the UNR MRF shock absorber. The Bingham plastic theory is employed to model the nonlinear behavior of the MR fluid. A fluid-mechanics-based theoretical model along with a three-dimensional finite element electromagnetic analysis is utilized to predict the MRF damper performance. The theoretical results are compared with experimental data and are demonstrated to be in excellent agreement.

Change in Soil Porosity under Load

NASA Astrophysics Data System (ADS)

Dyba, V. P.; Skibin, E. G.

2017-11-01

The theoretical basis for the process of soil compaction under various loading paths is considered in the article, the theoretical assumptions are compared with the results of the tests of clay soil on a stabilometer. The variant of the critical state model of the sealing plastic-rigid environment is also considered the strength characteristics of which depend on the porosity coefficient. The loading surface is determined by the results of compression and stabilometrical tests. In order to clarify the results of this task, it is necessary to carry out stabilometric tests under conditions of simple loading, i.e. where the vertical pressure would be proportional to the compression pressure σ3 = kσ1. Within the study the attempts were made to confirm the model given in the beginning of the article by laboratory tests. After the analysis of the results, the provided theoretical assumptions were confirmed.

Manipulating acoustic wave reflection by a nonlinear elastic metasurface

NASA Astrophysics Data System (ADS)

Guo, Xinxin; Gusev, Vitalyi E.; Bertoldi, Katia; Tournat, Vincent

2018-03-01

The acoustic wave reflection properties of a nonlinear elastic metasurface, derived from resonant nonlinear elastic elements, are theoretically and numerically studied. The metasurface is composed of a two degree-of-freedom mass-spring system with quadratic elastic nonlinearity. The possibility of converting, during the reflection process, most of the fundamental incoming wave energy into the second harmonic wave is shown, both theoretically and numerically, by means of a proper design of the nonlinear metasurface. The theoretical results from the harmonic balance method for a monochromatic source are compared with time domain simulations for a wave packet source. This protocol allows analyzing the dynamics of the nonlinear reflection process in the metasurface as well as exploring the limits of the operating frequency bandwidth. The reported methodology can be applied to a wide variety of nonlinear metasurfaces, thus possibly extending the family of exotic nonlinear reflection processes.

Mutual influence between macrospin reversal order and spin-wave dynamics in isolated artificial spin-ice vertices

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

Montoncello, F.; Giovannini, L.; Bang, Wonbae

In this paper, we theoretically and experimentally investigate magnetization reversal and associated spin-wave dynamics of isolated threefold vertices that constitute a Kagome lattice. The three permalloy macrospins making up the vertex have an elliptical cross section and a uniform thickness. We study the dc magnetization curve and the frequency versus field curves (dispersions) of those spin-wave modes that produce the largest response. We also investigate each macrospin reversal from a dynamic perspective, by performing micromagnetic simulations of the reversal processes, and revealing their relationships to the soft-mode profile calculated at the equilibrium state immediately before reversal. The theoretical results aremore » compared with the measured magnetization curves and ferromagnetic resonance spectra. Finally, the agreement achieved suggests that a much deeper understanding of magnetization reversal and accompanying hysteresis can be achieved by combining theoretical calculations with static and dynamic magnetization experiments.« less

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.

Does money work? Cash transfers to ex-combatants in disarmament, demobilisation and reintegration processes.

PubMed

Willibald, Sigrid

2006-09-01

This paper analyses the relevance and potential of cash transfers as part of the disarmament, demobilisation and reintegration (DDR) assistance packages provided to ex-combatants in transitions from war to peace. To this end, a theoretical framework is established that permits the identification of the advantages and disadvantages of using cash in DDR. Subsequently, an empirical analysis is carried out to compare selected theoretical assumptions on the use of cash with the reality of lessons learned from recent experience in Sierra Leone and other African countries. The study shows that some theoretical drawbacks commonly associated with the use of cash in DDR processes may indeed bear out in practice. At the same time, though, the paper argues that the utility of cash transfers in DDR is affected by a variety of factors that go far beyond the simple choice of employing cash, most notably decisions on payment location, eligibility criteria and targeting.

Microscopic Study of the 6Li(p, α)3He Reaction at Low Energies

NASA Astrophysics Data System (ADS)

Solovyev, Alexander; Igashov, Sergey

2018-01-01

The 6Li(p, α)3He reaction important for nuclear astrophysics is studied in the framework of a microscopic approach based on a multichannel algebraic version of the resonating group model. Astrophysical S-factor for the reaction is calculated at low energies. The obtained result is compared with experimental data and other theoretical calculations.

Comparing the Achievement of Urban Ninth Graders in Schools Using External Vendors for Whole School Reform

ERIC Educational Resources Information Center

Lynch, Virginia N.

2013-01-01

Use of external vendors to implement school reform and address student achievement in urban secondary schools has not been studied. This quasi-experimental longitudinal study focused on changes in student achievement among urban 9th grade students during the 2010-2011 school year. The theoretical framework was the transformational model of using…

The State and the Education of Women: Toward a Theoretical Understanding.

ERIC Educational Resources Information Center

Stromquist, Nelly P.

A theory, anchored in a socialist feminist perspective, is presented about the state and the education of women. Propositions of the theory are compared with data from a study of 31 international development agencies about the behavior of the state regarding the education of women. The study focused on basic education, defined as the first 4 or 5…

A reassessment of the angler specialization concept

Treesearch

Chad P. Dawson; Robert Buerger; Miklos Gratzer

1992-01-01

The angler specialization concept was reviewed and compared to other theoretical frameworks that are more based in multi-determinate behavioral approaches and cognitive processes. Personal investment theory and expectancy theory are suggested as more theoretically appropriate to measure angler specialization.

Evaluation of DNA Force Fields in Implicit Solvation

PubMed Central

Gaillard, Thomas; Case, David A.

2011-01-01

DNA structural deformations and dynamics are crucial to its interactions in the cell. Theoretical simulations are essential tools to explore the structure, dynamics, and thermodynamics of biomolecules in a systematic way. Molecular mechanics force fields for DNA have benefited from constant improvements during the last decades. Several studies have evaluated and compared available force fields when the solvent is modeled by explicit molecules. On the other hand, few systematic studies have assessed the quality of duplex DNA models when implicit solvation is employed. The interest of an implicit modeling of the solvent consists in the important gain in the simulation performance and conformational sampling speed. In this study, respective influences of the force field and the implicit solvation model choice on DNA simulation quality are evaluated. To this end, extensive implicit solvent duplex DNA simulations are performed, attempting to reach both conformational and sequence diversity convergence. Structural parameters are extracted from simulations and statistically compared to available experimental and explicit solvation simulation data. Our results quantitatively expose the respective strengths and weaknesses of the different DNA force fields and implicit solvation models studied. This work can lead to the suggestion of improvements to current DNA theoretical models. PMID:22043178

Theories on anxiety in Freud and Melanie Klein. Their metapsychological status.

PubMed

De Bianchedi, E T; Scalozub De Boschan, L; De Cortiñas, L P; De Piccolo, E G

1988-01-01

This paper presents a comparative study of the theories on anxiety formulated by Freud and Melanie Klein, with particular emphasis on the questions of its origin, its meaning for the individual and its function in both theoretical systems. The purpose of this comparative analysis is to offer an instrument which helps frame the theoretical discussions in psychoanalysis in an epistemological context. The authors hold that for Freud anxiety is considered as one more amongst the various manifestations of mental life, which his general theories try to explain, whereas for Melanie Klein anxiety and its destinies occupies a central place in her theories on mental functioning. The differences in both theories, which the authors of this paper describe, especially as to origin, function and meaning of anxiety, respond partially to the different metapsychological points of view with which both authors focus mental life--points of view which they have themselves investigated in a previous paper.

Advanced ab initio relativistic calculations of transition probabilities for some O I and O III emission lines

NASA Astrophysics Data System (ADS)

Nguyen, T. V. B.; Chantler, C. T.; Lowe, J. A.; Grant, I. P.

2014-06-01

This work presents new ab initio relativistic calculations using the multiconfiguration Dirac-Hartree-Fock method of some O I and O III transition lines detected in B-type and Wolf-Rayet stars. Our results are the first able to be presented in both the length and velocity gauges, with excellent gauge convergence. Compared to previous experimental and theoretical uncertainties of up to 50 per cent, our accuracies appear to be in the range of 0.33-5.60 per cent, with gauge convergence up to 0.6 per cent. Similar impressive convergence of the calculated energies is also shown. Two sets of theoretical computations are compared with earlier tabulated measurements. Excellent agreement is obtained with one set of transitions but an interesting and consistent discrepancy exists between the current work and the prior literature, deserving of future experimental studies.

Eyewitness performance in cognitive and structured interviews.

PubMed

Memon, A; Wark, L; Holley, A; Bull, R; Koehnken, G

1997-09-01

This paper addresses two methodological and theoretical questions relating to the Cognitive Interview (CI), which previous research has found to increase witness recall in interviews. (1) What are the effects of the CI mnemonic techniques when communication techniques are held constant? (2) How do trained interviewers compare with untrained interviewers? In this study, witnesses (college students) viewed a short film clip of a shooting and were questioned by interviewers (research assistants) trained in conducting the CI or a Structured Interview (SI)--similar to the CI except for the "cognitive" components--or by untrained interviewers (UI). The CI and SI groups recalled significantly more correct information compared to the UI group. However they also reported more errors and confabulated details. Theoretical and practical implications of the results are discussed in terms of precisely identifying the CI facilitatory effects and consequent good practice in the forensic setting.

Different mechanisms of cluster explosion within a unified smooth particle hydrodynamics Thomas-Fermi approach: Optical and short-wavelength regimes compared

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

Rusek, Marian; Orlowski, Arkadiusz

2005-04-01

The dynamics of small ({<=}55 atoms) argon clusters ionized by an intense femtosecond laser pulse is studied using a time-dependent Thomas-Fermi model. The resulting Bloch-like hydrodynamic equations are solved numerically using the smooth particle hydrodynamics method without the necessity of grid simulations. As follows from recent experiments, absorption of radiation and subsequent ionization of clusters observed in the short-wavelength laser frequency regime (98 nm) differs considerably from that in the optical spectral range (800 nm). Our theoretical approach provides a unified framework for treating these very different frequency regimes and allows for a deeper understanding of the underlying cluster explosionmore » mechanisms. The results of our analysis following from extensive numerical simulations presented in this paper are compared both with experimental findings and with predictions of other theoretical models.« less

Interaction of TiO2 nanocluster with graphene oxide: Experimental and theoretical investigations

NASA Astrophysics Data System (ADS)

Yadav, A.; Gangan, A. S.; Chakraborty, B.; Ramaniah, L. M.; Patel, N.; Yadav, M.; Dashora, A.; Kothari, D. C.; Press, M.

2017-05-01

Go-TiO2 composites are gaining importance because of their applications in various fields and also due to their stability. In this work, we have reported for the first time, interaction of Graphene Oxide (GO) with TiO2 nanocluster. To understand the interfacial interaction between GO and TiO2, we have proposed GO-TiO2 models through simulations. The calculated optical properties of theoretical models were compared with experimentally synthesized RGO-TiO2 composite. Optical absorption spectra indicated enhancement in visible region for RGO-TiO2 nanocomposite when compared to that of TiO2. The variation in optical properties of RGO-TiO2 cluster with degree of functionalization was also studied. It was observed that in GO-TiO2 model with optimum OH groups, new states were formed within the band gap which could be responsible for enhanced absorption in visible region.

Molecular dynamics modeling of periodic nanostructuring of metals with a short UV laser pulse under spatial confinement by a water layer

NASA Astrophysics Data System (ADS)

Ivanov, D. S.; Blumenstein, A.; Ihlemann, J.; Simon, P.; Garcia, M. E.; Rethfeld, B.

2017-12-01

The possibility of material surfaces restructuring on the nanoscale due to ultrashort laser pulses has recently found a number of practical applications. It was found experimentally that under spatial confinement due to a liquid layer atop the surface, one can achieve even finer and cleaner structures as compared to that in air or in vacuum. The mechanism of the materials restructuring under the liquid confinement, however, is not clear and its experimental study is limited by the extreme conditions realized during the intense and localized laser energy deposition that takes place on nanometer spatial and picosecond time-scales. In this theoretical work, we suggest a molecular dynamics-based approach that is capable of simulating the processes of periodic nanostructuring with ultrashort UV laser pulse on metals. The theoretical results of the simulations are directly compared with the experimental data on the same spatial and temporal scales.

Characterization of local atomic structure in Co/Zn based ZIFs by XAFS

NASA Astrophysics Data System (ADS)

Podkovyrina, Yulia; Butova, Vera; Bulanova, Elena; Budnyk, Andriy; Kremennaya, Maria; Soldatov, Alexander; Lamberti, Carlo

2018-03-01

The local atomic structure in bimetallic Co/Zn zeolitic imidazolate frameworks (ZIFs) was studied using X-ray Absorption Fine Structure (XAFS) spectroscopy and theoretical calculations. The experimental Co K-edge and Zn K-edge XANES (X-ray Absorption Near Edge Structure) spectra of Zn1-xCoxC8H10N4 samples (x = 0.05, 0.25, 0.75) synthesized by microwave synthesis were compared with the data for the ZIF-67 (x=1) and ZIF-8 (x=0). Theoretical XANES spectra for the bimetallic ZIFs were calculated. It was shown that in bimetallic ZIFs the Co and Zn atoms have the similar local environment.

Theoretical study on the dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides

NASA Astrophysics Data System (ADS)

Cheng, Li; Shen, Zuochun; Lu, Jianye; Gao, Huide; Lü, Zhiwei

2005-11-01

Dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides, CF 3I, C 2F 5I, and i-C 3F 7I are calculated accurately with B3LYP, MP n ( n = 2-4), QCISD, QCISD(T), CCSD, and CCSD(T) methods. Calculations are performed by using large-core correlation-consistent pseudopotential basis set (SDB-aug-cc-pVTZ) for iodine atom. In all energy calculations, the zero point vibration energy is corrected. And the basis set superposition error is corrected by counterpoise method in the calculation of dissociation energy. Theoretical results are compared with the experimental values.

Comparison of analytical and experimental subsonic steady and unsteady pressure distributions for a high-aspect-ratio-supercritical wing model with oscillating control surfaces

NASA Technical Reports Server (NTRS)

Mccain, W. E.

1982-01-01

The results of a comparative study using the unsteady aerodynamic lifting surface theory, known as the Doublet Lattice method, and experimental subsonic steady- and unsteady-pressure measurements, are presented for a high-aspect-ratio supercritical wing model. Comparisons of pressure distributions due to wing angle of attack and control-surface deflections were made. In general, good correlation existed between experimental and theoretical data over most of the wing planform. The more significant deviations found between experimental and theoretical data were in the vicinity of control surfaces for both static and oscillatory control-surface deflections.

Phenomenological analysis of thermal hysteresis in Ni-Mn-Ga Heusler alloys

NASA Astrophysics Data System (ADS)

Zagrebin, M. A.; Sokolovskiy, V. V.; Buchelnikov, V. D.

2018-05-01

The manipulation of thermal hysteresis in Ni-Mn-Ga Heusler alloys with coupled magnetostructural phase transition is studied theoretically using the Landau theory, including magnetic, elastic and crystal lattice modulation order parameters as well as an external magnetic field. It is shown that for the assigned combination of phenomenological parameters, in the phase diagrams, the Austenite-Martensite first-order phase transition has a finite (critical) point in which the thermal hysteresis is disappeared. Moreover, this point depends on the relation between modulation and elastic constants as well as on the magnetic field. Obtained results have been compared with other theoretical end experimental data.

Coding, Constant Comparisons, and Core Categories: A Worked Example for Novice Constructivist Grounded Theorists.

PubMed

Giles, Tracey M; de Lacey, Sheryl; Muir-Cochrane, Eimear

2016-01-01

Grounded theory method has been described extensively in the literature. Yet, the varying processes portrayed can be confusing for novice grounded theorists. This article provides a worked example of the data analysis phase of a constructivist grounded theory study that examined family presence during resuscitation in acute health care settings. Core grounded theory methods are exemplified, including initial and focused coding, constant comparative analysis, memo writing, theoretical sampling, and theoretical saturation. The article traces the construction of the core category "Conditional Permission" from initial and focused codes, subcategories, and properties, through to its position in the final substantive grounded theory.

Nonlinear dispersive waves in repulsive lattices

NASA Astrophysics Data System (ADS)

Mehrem, A.; Jiménez, N.; Salmerón-Contreras, L. J.; García-Andrés, X.; García-Raffi, L. M.; Picó, R.; Sánchez-Morcillo, V. J.

2017-07-01

The propagation of nonlinear waves in a lattice of repelling particles is studied theoretically and experimentally. A simple experimental setup is proposed, consisting of an array of coupled magnetic dipoles. By driving harmonically the lattice at one boundary, we excite propagating waves and demonstrate different regimes of mode conversion into higher harmonics, strongly influenced by dispersion and discreteness. The phenomenon of acoustic dilatation of the chain is also predicted and discussed. The results are compared with the theoretical predictions of the α -Fermi-Pasta-Ulam equation, describing a chain of masses connected by nonlinear quadratic springs and numerical simulations. The results can be extrapolated to other systems described by this equation.

Theoretical study of the XP3 (X = Al, B, Ga) clusters

NASA Astrophysics Data System (ADS)

Ueno, Leonardo T.; Lopes, Cinara; Malaspina, Thaciana; Roberto-Neto, Orlando; Canuto, Sylvio; Machado, Francisco B. C.

2012-05-01

The lowest singlet and triplet states of AlP3, GaP3 and BP3 molecules with Cs, C2v and C3v symmetries were characterized using the B3LYP functional and the aug-cc-pVTZ and aug-cc-pVQZ correlated consistent basis sets. Geometrical parameters and vibrational frequencies were calculated and compared to existent experimental and theoretical data. Relative energies were obtained with single point CCSD(T) calculations using the aug-cc-pVTZ, aug-cc-pVQZ and aug-cc-pV5Z basis sets, and then extrapolating to the complete basis set (CBS) limit.

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

Wu Shioumin; Kruijs, Robbert van de; Zoethout, Erwin

Ion sputtering yields for Ru, Mo, and Si under Ar{sup +} ion bombardment in the near-threshold energy range have been studied using an in situ weight-loss method with a Kaufman ion source, Faraday cup, and quartz crystal microbalance. The results are compared to theoretical models. The accuracy of the in situ weight-loss method was verified by thickness-decrease measurements using grazing incidence x-ray reflectometry, and results from both methods are in good agreement. These results provide accurate data sets for theoretical modeling in the near-threshold sputter regime and are of relevance for (optical) surfaces exposed to plasmas, as, for instance, inmore » extreme ultraviolet photolithography.« less

Mass attenuation coefficient of chromium and manganese compounds around absorption edge.

PubMed

Sharanabasappa; Kaginelli, S B; Kerur, B R; Anilkumar, S; Hanumaiah, B

2009-01-01

The total mass attenuation coefficient for Potassium dichromate, Potassium chromate and Manganese acetate compounds are measured at different photon energies 5.895, 6.404, 6.490, 7.058, 8.041 and 14.390 keV using Fe-55, Co-57 and 241Am source with Copper target, radioactive sources. The photon intensity is analyzed using a high resolution HPGe detector system coupled to MCA under good geometrical arrangement. The obtained values of mass attenuation coefficient values are compared with theoretical values. This study suggests that measured mass attenuation coefficient values at and near absorption edges differ from the theoretical value by about 5-28%.

An analytical study for the design of advanced rotor airfoils

NASA Technical Reports Server (NTRS)

Kemp, L. D.

1973-01-01

A theoretical study has been conducted to design and evaluate two airfoils for helicopter rotors. The best basic shape, designed with a transonic hodograph design method, was modified to meet subsonic criteria. One airfoil had an additional constraint for low pitching-moment at the transonic design point. Airfoil characteristics were predicted. Results of a comparative analysis of helicopter performance indicate that the new airfoils will produce reduced rotor power requirements compared to the NACA 0012. The hodograph design method, written in CDC Algol, is listed and described.

Synthesis of 2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate monomer molecule and its characterization by experimental and theoretical methods

NASA Astrophysics Data System (ADS)

Sas, E. B.; Cankaya, N.; Kurt, M.

2018-06-01

In this work 2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate monomer has been synthesized as newly, characterized both experimentally and theoretically. Experimentally, it has been characterized by FT-IR, FT-Raman, 1H and 13C NMR spectroscopy techniques. The theoretical calculations have been performed with Density Functional Theory (DFT) including B3LYP method. The scaled theoretical wavenumbers have been assigned based on total energy distribution (TED). Electronic properties of monomer have been performed using time-dependent TD-DFT/B3LYP/B3LYP/6-311G++(d,p) method. The results of experimental have been compared with theoretical values. Both experimental and theoretical methods have shown that the monomer was suitable for the literature.

Spectroscopic investigation of some building blocks of organic conductors: A comparative study

NASA Astrophysics Data System (ADS)

Mukherjee, V.; Yadav, T.

2017-04-01

Theoretical molecular structures and IR and Raman spectra of di and tetra methyl substituted tetrathiafulvalene and tetraselenafulvalene molecules have been studied. These molecules belong to the organic conductor family and are immensely used as building blocks of several organic conducting devices. The Hartree-Fock and density functional theory with exchange functional B3LYP have been employed for computational purpose. We have also performed normal coordinate analysis to scale the theoretical frequencies and to calculate potential energy distributions for the conspicuous assignments. The exciting frequency and temperature dependent Raman spectra have also presented. Optimization results reveal that the sulphur derivatives possess boat shape while selenium derivatives possess planner structures. Natural bond orbitals analysis has also been performed to study second order interaction between donors and acceptors and to compute molecular orbital occupancy and energy.

Optimal control model predictions of system performance and attention allocation and their experimental validation in a display design study

NASA Technical Reports Server (NTRS)

Johannsen, G.; Govindaraj, T.

1980-01-01

The influence of different types of predictor displays in a longitudinal vertical takeoff and landing (VTOL) hover task is analyzed in a theoretical study. Several cases with differing amounts of predictive and rate information are compared. The optimal control model of the human operator is used to estimate human and system performance in terms of root-mean-square (rms) values and to compute optimized attention allocation. The only part of the model which is varied to predict these data is the observation matrix. Typical cases are selected for a subsequent experimental validation. The rms values as well as eye-movement data are recorded. The results agree favorably with those of the theoretical study in terms of relative differences. Better matching is achieved by revised model input data.

Supervised versus unsupervised categorization: two sides of the same coin?

PubMed

Pothos, Emmanuel M; Edwards, Darren J; Perlman, Amotz

2011-09-01

Supervised and unsupervised categorization have been studied in separate research traditions. A handful of studies have attempted to explore a possible convergence between the two. The present research builds on these studies, by comparing the unsupervised categorization results of Pothos et al. ( 2011 ; Pothos et al., 2008 ) with the results from two procedures of supervised categorization. In two experiments, we tested 375 participants with nine different stimulus sets and examined the relation between ease of learning of a classification, memory for a classification, and spontaneous preference for a classification. After taking into account the role of the number of category labels (clusters) in supervised learning, we found the three variables to be closely associated with each other. Our results provide encouragement for researchers seeking unified theoretical explanations for supervised and unsupervised categorization, but raise a range of challenging theoretical questions.

Pressure variation of developed lapping tool on surface roughness

NASA Astrophysics Data System (ADS)

Hussain, A. K.; Lee, K. Q.; Aung, L. M.; Abu, A.; Tan, L. K.; Kang, H. S.

2018-01-01

Improving the surface roughness is always one of the major concerns in the development of lapping process as high precision machining caters a great demand in manufacturing process. This paper aims to investigate the performance of a newly designed lapping tool in term of surface roughness. Polypropylene is used as the lapping tool head. The lapping tool is tested for different pressure to identify the optimum working pressure for lapping process. The theoretical surface roughness is also calculated using Vickers Hardness. The present study shows that polypropylene is able to produce good quality and smooth surface roughness. The optimum lapping pressure in the present study is found to be 45 MPa. By comparing the theoretical and experimental values, the present study shows that the newly designed lapping tool is capable to produce finer surface roughness.

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

NASA Astrophysics Data System (ADS)

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

2010-06-01

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

Real-Time Support on IEEE 802.11 Wireless Ad-Hoc Networks: Reality vs. Theory

NASA Astrophysics Data System (ADS)

Kang, Mikyung; Kang, Dong-In; Suh, Jinwoo

The usable throughput of an IEEE 802.11 system for an application is much less than the raw bandwidth. Although 802.11b has a theoretical maximum of 11Mbps, more than half of the bandwidth is consumed by overhead leaving at most 5Mbps of usable bandwidth. Considering this characteristic, this paper proposes and analyzes a real-time distributed scheduling scheme based on the existing IEEE 802.11 wireless ad-hoc networks, using USC/ISI's Power Aware Sensing Tracking and Analysis (PASTA) hardware platform. We compared the distributed real-time scheduling scheme with the real-time polling scheme to meet deadline, and compared a measured real bandwidth with a theoretical result. The theoretical and experimental results show that the distributed scheduling scheme can guarantee real-time traffic and enhances the performance up to 74% compared with polling scheme.

Theoretical Investigation of Regioselectivity and Stereoselectivity in AIBN/HSnBu3-Mediated Radical Cyclization of N-(2-Iodo-4,6-dimethylphenyl)-N,2-dimethyl-(2E)-butenamide.

PubMed

Li, Bai-Jian; Zhong, Hua; Yu, Hai-Tao

2016-12-22

In this study, we employed the density functional method to simulate AIBN/HSnBu 3 -mediated radical cyclizations with different axially chiral conformers of N-(2-iodo-4,6-dimethylphenyl)-N,2-dimethyl-(2E)-butenamide as substrates. We constructed a reaction potential energy profile using the Gibbs free energies of the located stationary points. The thermodynamic and kinetic data of the profile were further used to evaluate the regioselectivity, stereoselectivity, and product distribution of the cyclizations. Additionally, we compared the present HSnBu 3 -mediated radical cyclization with the experimentally available Heck reaction and found that such a radical cyclization can convert (M,Z) and (P,Z) o-iodoanilide substrates to centrally chiral products with high chirality transfer. The goal of this study was to estimate the practicality of theoretically predicting the memory of chirality in such radical cyclizations. The present results can provide a strategy from a theoretical viewpoint for experimentally synthesizing highly stereoselective carbocyclic and heterocyclic compounds using radical cyclization methods.

Laminar Motion of the Incompressible Fluids in Self-Acting Thrust Bearings with Spiral Grooves

PubMed Central

Velescu, Cornel; Popa, Nicolae Calin

2014-01-01

We analyze the laminar motion of incompressible fluids in self-acting thrust bearings with spiral grooves with inner or external pumping. The purpose of the study is to find some mathematical relations useful to approach the theoretical functionality of these bearings having magnetic controllable fluids as incompressible fluids, in the presence of a controllable magnetic field. This theoretical study approaches the permanent motion regime. To validate the theoretical results, we compare them to some experimental results presented in previous papers. The laminar motion of incompressible fluids in bearings is described by the fundamental equations of fluid dynamics. We developed and particularized these equations by taking into consideration the geometrical and functional characteristics of these hydrodynamic bearings. Through the integration of the differential equation, we determined the pressure and speed distributions in bearings with length in the “pumping” direction. These pressure and speed distributions offer important information, both quantitative (concerning the bearing performances) and qualitative (evidence of the viscous-inertial effects, the fluid compressibility, etc.), for the laminar and permanent motion regime. PMID:24526896

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

Laminar motion of the incompressible fluids in self-acting thrust bearings with spiral grooves.

PubMed

Velescu, Cornel; Popa, Nicolae Calin

2014-01-01

We analyze the laminar motion of incompressible fluids in self-acting thrust bearings with spiral grooves with inner or external pumping. The purpose of the study is to find some mathematical relations useful to approach the theoretical functionality of these bearings having magnetic controllable fluids as incompressible fluids, in the presence of a controllable magnetic field. This theoretical study approaches the permanent motion regime. To validate the theoretical results, we compare them to some experimental results presented in previous papers. The laminar motion of incompressible fluids in bearings is described by the fundamental equations of fluid dynamics. We developed and particularized these equations by taking into consideration the geometrical and functional characteristics of these hydrodynamic bearings. Through the integration of the differential equation, we determined the pressure and speed distributions in bearings with length in the "pumping" direction. These pressure and speed distributions offer important information, both quantitative (concerning the bearing performances) and qualitative (evidence of the viscous-inertial effects, the fluid compressibility, etc.), for the laminar and permanent motion regime.

A theoretical analysis of deformation behavior of auxetic plied yarn structure

NASA Astrophysics Data System (ADS)

Zeng, Jifang; Hu, Hong

2018-07-01

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

Bulk dynamics of Brownian hard disks: Dynamical density functional theory versus experiments on two-dimensional colloidal hard spheres

NASA Astrophysics Data System (ADS)

Stopper, Daniel; Thorneywork, Alice L.; Dullens, Roel P. A.; Roth, Roland

2018-03-01

Using dynamical density functional theory (DDFT), we theoretically study Brownian self-diffusion and structural relaxation of hard disks and compare to experimental results on quasi two-dimensional colloidal hard spheres. To this end, we calculate the self-van Hove correlation function and distinct van Hove correlation function by extending a recently proposed DDFT-approach for three-dimensional systems to two dimensions. We find that the theoretical results for both self-part and distinct part of the van Hove function are in very good quantitative agreement with the experiments up to relatively high fluid packing fractions of roughly 0.60. However, at even higher densities, deviations between the experiment and the theoretical approach become clearly visible. Upon increasing packing fraction, in experiments, the short-time self-diffusive behavior is strongly affected by hydrodynamic effects and leads to a significant decrease in the respective mean-squared displacement. By contrast, and in accordance with previous simulation studies, the present DDFT, which neglects hydrodynamic effects, shows no dependence on the particle density for this quantity.

Momentum distributions for H 2 ( e , e ' p )

DOE PAGES

Ford, William P.; Jeschonnek, Sabine; Van Orden, J. W.

2014-12-29

[Background] A primary goal of deuteron electrodisintegration is the possibility of extracting the deuteron momentum distribution. This extraction is inherently fraught with difficulty, as the momentum distribution is not an observable and the extraction relies on theoretical models dependent on other models as input. [Purpose] We present a new method for extracting the momentum distribution which takes into account a wide variety of model inputs thus providing a theoretical uncertainty due to the various model constituents. [Method] The calculations presented here are using a Bethe-Salpeter like formalism with a wide variety of bound state wave functions, form factors, and finalmore » state interactions. We present a method to extract the momentum distributions from experimental cross sections, which takes into account the theoretical uncertainty from the various model constituents entering the calculation. [Results] In order to test the extraction pseudo-data was generated, and the extracted "experimental'' distribution, which has theoretical uncertainty from the various model inputs, was compared with the theoretical distribution used to generate the pseudo-data. [Conclusions] In the examples we compared the original distribution was typically within the error band of the extracted distribution. The input wave functions do contain some outliers which are discussed in the text, but at least this process can provide an upper bound on the deuteron momentum distribution. Due to the reliance on the theoretical calculation to obtain this quantity any extraction method should account for the theoretical error inherent in these calculations due to model inputs.« less

Simplified model to describe the dissociative recombination of linear polyatomic ions of astrophysical interest

NASA Astrophysics Data System (ADS)

Douguet, N.; Fonseca dos Santos, S.; Kokoouline, V.; Orel, A. E.

2015-01-01

We present results of a theoretical study on dissociative recombination of the HCNH+, HCO+ and N2H+ linear polyatomic ions at low energies using a simple theoretical model. In the present study, the indirect mechanism for recombination proceeds through the capture of the incoming electron in excited vibrational Rydberg states attached to the degenerate transverse modes of the linear ions. The strength of the non-adiabatic coupling responsible for dissociative recombination is determined directly from the near-threshold scattering matrix obtained numerically using the complex Kohn variational method. The final cross sections for the process are compared with available experimental data. It is demonstrated that at low collision energies, the major contribution to the dissociative recombination cross section is due to the indirect mechanism.

Refractive index of B1-xGaxN semiconductors

NASA Astrophysics Data System (ADS)

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

2013-06-01

A theoretical procedure is presented for the study of refractive index of ternary alloy B1-xGaxN. The calculations based on the pseudopotential formalism in which local potential coupled with the virtual crystal approximation (VCA) is applied to evaluate energy band gap at point X on the Jones-zone face, refractive index for the entire range of the alloy composition x of the ternary alloy B1-xGaxN. To include exchange and correlation effects, local field correction function due to Nagy is employed. Our results for parent compounds are compared to experiment and other available theoretical findings and showed generally good agreement. During present study it is found that the refractive index of the ternary alloy B1-xGaxN has minimum value at gallium concentration x = 0.4.

Theoretical research into anticancer activity of diterpenes isolated from the paraiban flora.

PubMed

Ishiki, Hamilton; Junior, Francisco J B Mendonça; Santos, Paula F; Tavares, Josean F; Tavares, Josean F; Silva, Marcelo S; Scotti, Marcus T

2014-07-01

Many studies of the scientific literature discuss the anticancer activity of diterpenes inhibiting the Akt/IKK/NF-kappaB pro-survival signaling cascade, mainly by the activation of serine/threonine phosphatase PP2A. The aim of this work was to evaluate and compare the anticancer potential of three atisane, three kaurane and three trachylobane diterpenes extracted from the roots of Xylopia langsdorffiana. Thus, we investigated the reactivity (H-L(GAP) parameter), HOMO atmosphere favorable to neutralize the radical reactivity, and the docking of compounds with PP2A. With all approaches, this theoretical study showed that atisane diterpenes have favorable characteristics for antitumor activity, like electron donating ability and greater hydrophilic interactions with the enzyme, by inhibition of Akt/IKK/NF-kappaB, and activation of PP2A.

Comparison of internal wave properties calculated by Boussinesq equations with/without rigid-lid assumption

NASA Astrophysics Data System (ADS)

Liu, C. M.

2017-12-01

Wave properties predicted by the rigid-lid and the free-surface Boussinesq equations for a two-fluid system are theoretically calculated and compared in this study. Boussinesq model is generally applied to numerically simulate surface waves in coastal regions to provide credible information for disaster prevention and breaker design. As for internal waves, Liu et al. (2008) and Liu (2016) respectively derived a free-surface model and a rigid-lid Boussinesq models for a two-fluid system. The former and the latter models respectively contain four and three key variables which may result in different results and efficiency while simulating. Therefore, present study shows the results theoretically measured by these two models to provide more detailed observation and useful information for motions of internal waves.

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.

Numerical study on the Welander oscillatory natural circulation problem using high-order numerical methods

DOE PAGES

Zou, Ling; Zhao, Haihua; Kim, Seung Jun

2016-11-16

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

Experimental and theoretical spectroscopic studies of anticancer drug rosmarinic acid using HF and density functional theory.

PubMed

Mariappan, G; Sundaraganesan, N; Manoharan, S

2012-11-01

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of anticancer drug of rosmarinic acid. The optimized molecular structure, atomic charges, vibrational frequencies, natural bond orbital analysis and ultraviolet-visible spectral interpretation of rosmarinic acid have been studied by performing HF and DFT/B3LYP/6-31G(d,p) level of theory. The FT-IR (solid and solution phase), FT-Raman (solid phase) spectra were recorded in the region 4000-400 and 3500-50 cm(-1), respectively. The UV-Visible absorption spectra of the compound that dissolved in ethanol were recorded in the range of 200-800 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2012 Elsevier B.V. All rights reserved.

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…

Contemporary HRD Research: A Triarchy of Theoretical Perspectives and Their Prescriptions for HRD.

ERIC Educational Resources Information Center

Garavan, Thomas N.; Gunnigle, Patrick; Morley, Michael

2000-01-01

Presents key debates in human resource development. One table outlines the research focus and methodology of articles in this special issue. Another table compares three theoretical perspectives: capability driven, psychological contract, and learning organization. Contains 253 references. (SK)

A cross-country comparison of intensive care physicians' beliefs about their transfusion behaviour: a qualitative study using the Theoretical Domains Framework.

PubMed

Islam, Rafat; Tinmouth, Alan T; Francis, Jill J; Brehaut, Jamie C; Born, Jennifer; Stockton, Charlotte; Stanworth, Simon J; Eccles, Martin P; Cuthbertson, Brian H; Hyde, Chris; Grimshaw, Jeremy M

2012-09-21

Evidence of variations in red blood cell transfusion practices have been reported in a wide range of clinical settings. Parallel studies in Canada and the United Kingdom were designed to explore transfusion behaviour in intensive care physicians. The aim of this paper is three-fold: first, to explore beliefs that influence Canadian intensive care physicians' transfusion behaviour; second, to systematically select relevant theories and models using the Theoretical Domains Framework (TDF) to inform a future predictive study; and third, to compare its results with the UK study. Ten intensive care unit (ICU) physicians throughout Canada were interviewed. Physicians' responses were coded into theoretical domains, and specific beliefs were generated for each response. Theoretical domains relevant to behaviour change were identified, and specific constructs from the relevant domains were used to select psychological theories. The results from Canada and the United Kingdom were compared. Seven theoretical domains populated by 31 specific beliefs were identified as relevant to the target behaviour. The domains Beliefs about capabilities (confident to not transfuse if patients' clinical condition is stable), Beliefs about consequences (positive beliefs of reducing infection and saving resources and negative beliefs about risking patients' clinical outcome and potentially more work), Social influences (transfusion decision is influenced by team members and patients' relatives), and Behavioural regulation (wide range of approaches to encourage restrictive transfusion) that were identified in the UK study were also relevant in the Canadian context. Three additional domains, Knowledge (it requires more evidence to support restrictive transfusion), Social/professional role and identity (conflicting beliefs about not adhering to guidelines, referring to evidence, believing restrictive transfusion as professional standard, and believing that guideline is important for other professionals), and Motivation and goals (opposing beliefs about the importance of restrictive transfusion and compatibility with other goals), were also identified in this study. Similar to the UK study, the Theory of Planned Behaviour, Social Cognitive Theory, Operant Learning Theory, Action Planning, and Knowledge-Attitude-Behaviour model were identified as potentially relevant theories and models for further study. Personal project analysis was added to the Canadian study to explore the Motivation and goals domain in further detail. A wide range of beliefs was identified by the Canadian ICU physicians as likely to influence their transfusion behaviour. We were able to demonstrate similar though not identical results in a cross-country comparison. Designing targeted behaviour-change interventions based on unique beliefs identified by physicians from two countries are more likely to encourage restrictive transfusion in ICU physicians in respective countries. This needs to be tested in future prospective clinical trials.

A cross-country comparison of intensive care physicians’ beliefs about their transfusion behaviour: A qualitative study using the theoretical domains framework

PubMed Central

2012-01-01

Background Evidence of variations in red blood cell transfusion practices have been reported in a wide range of clinical settings. Parallel studies in Canada and the United Kingdom were designed to explore transfusion behaviour in intensive care physicians. The aim of this paper is three-fold: first, to explore beliefs that influence Canadian intensive care physicians’ transfusion behaviour; second, to systematically select relevant theories and models using the Theoretical Domains Framework (TDF) to inform a future predictive study; and third, to compare its results with the UK study. Methods Ten intensive care unit (ICU) physicians throughout Canada were interviewed. Physicians’ responses were coded into theoretical domains, and specific beliefs were generated for each response. Theoretical domains relevant to behaviour change were identified, and specific constructs from the relevant domains were used to select psychological theories. The results from Canada and the United Kingdom were compared. Results Seven theoretical domains populated by 31 specific beliefs were identified as relevant to the target behaviour. The domains Beliefs about capabilities (confident to not transfuse if patients’ clinical condition is stable), Beliefs about consequences (positive beliefs of reducing infection and saving resources and negative beliefs about risking patients’ clinical outcome and potentially more work), Social influences (transfusion decision is influenced by team members and patients’ relatives), and Behavioural regulation (wide range of approaches to encourage restrictive transfusion) that were identified in the UK study were also relevant in the Canadian context. Three additional domains, Knowledge (it requires more evidence to support restrictive transfusion), Social/professional role and identity (conflicting beliefs about not adhering to guidelines, referring to evidence, believing restrictive transfusion as professional standard, and believing that guideline is important for other professionals), and Motivation and goals (opposing beliefs about the importance of restrictive transfusion and compatibility with other goals), were also identified in this study. Similar to the UK study, the Theory of Planned Behaviour, Social Cognitive Theory, Operant Learning Theory, Action Planning, and Knowledge-Attitude-Behaviour model were identified as potentially relevant theories and models for further study. Personal project analysis was added to the Canadian study to explore the Motivation and goals domain in further detail. Conclusions A wide range of beliefs was identified by the Canadian ICU physicians as likely to influence their transfusion behaviour. We were able to demonstrate similar though not identical results in a cross-country comparison. Designing targeted behaviour-change interventions based on unique beliefs identified by physicians from two countries are more likely to encourage restrictive transfusion in ICU physicians in respective countries. This needs to be tested in future prospective clinical trials. PMID:22999460

Theoretical and experimental research on laser-beam homogenization based on metal gauze

NASA Astrophysics Data System (ADS)

Liu, Libao; Zhang, Shanshan; Wang, Ling; Zhang, Yanchao; Tian, Zhaoshuo

2018-03-01

Method of homogenization of CO2 laser heating by means of metal gauze is researched theoretically and experimentally. Distribution of light-field of expanded beam passing through metal gauze was numerically calculated with diffractive optical theory and the conclusion is that method is effective, with comparing the results to the situation without metal gauze. Experimentally, using the 30W DC discharge laser as source and enlarging beam by concave lens, with and without metal gauze, beam intensity distributions in thermal paper were compared, meanwhile the experiments based on thermal imager were performed. The experimental result was compatible with theoretical calculation, and all these show that the homogeneity of CO2 laser heating could be enhanced by metal gauze.

Theoretical analysis of low-power fast optogenetic control of firing of Chronos-expressing neurons.

PubMed

Saran, Sant; Gupta, Neha; Roy, Sukhdev

2018-04-01

A detailed theoretical analysis of low-power, fast optogenetic control of firing of Chronos-expressing neurons has been presented. A three-state model for the Chronos photocycle has been formulated and incorporated in a fast-spiking interneuron circuit model. The effect of excitation wavelength, pulse irradiance, pulse width, and pulse frequency has been studied in detail and compared with ChR2. Theoretical simulations are in excellent agreement with recently reported experimental results and bring out additional interesting features. At very low irradiances ([Formula: see text]), the plateau current in Chronos exhibits a maximum. At [Formula: see text], the plateau current is 2 orders of magnitude smaller and saturates at longer pulse widths ([Formula: see text]) compared to ChR2 ([Formula: see text]). [Formula: see text] in Chronos saturates at much shorter pulse widths (1775 pA at 1.5 ms and [Formula: see text]) than in ChR2. Spiking fidelity is also higher at lower irradiances and longer pulse widths compared to ChR2. Chronos exhibits an average maximal driven rate of over [Formula: see text] in response to [Formula: see text] stimuli, each of 1-ms pulse-width, in the intensity range 0 to [Formula: see text]. The analysis is important to not only understand the photodynamics of Chronos and Chronos-expressing neurons but also to design opsins with optimized properties and perform precision experiments with required spatiotemporal resolution.

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

NASA Astrophysics Data System (ADS)

Wu, Jufei; Wang, Qian; Han, Yunfei

2017-12-01

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

Evolution Theory Teaching and Learning: What Conclusions Can We Get from Comparisons of Teachers' and Students' Conceptual Ecologies in Greece and Turkey?

ERIC Educational Resources Information Center

Athanasiou, Kyriacos; Papadopoulou, Penelope

2015-01-01

In this study, we make an effort to compare studies that explore the factors related to acceptance of evolutionary theory among Greek and Turkish students-future teachers, using conceptual ecology for biological evolution as the theoretical framework. We aimed to look into the acceptance and the understanding of evolutionary theory and also to…

Fast algorithm for bilinear transforms in optics

NASA Astrophysics Data System (ADS)

Ostrovsky, Andrey S.; Martinez-Niconoff, Gabriel C.; Ramos Romero, Obdulio; Cortes, Liliana

2000-10-01

The fast algorithm for calculating the bilinear transform in the optical system is proposed. This algorithm is based on the coherent-mode representation of the cross-spectral density function of the illumination. The algorithm is computationally efficient when the illumination is partially coherent. Numerical examples are studied and compared with the theoretical results.

Infant-Directed Speech Enhances Attention to Speech in Deaf Infants with Cochlear Implants

ERIC Educational Resources Information Center

Wang, Yuanyuan; Bergeson, Tonya R.; Houston, Derek M.

2017-01-01

Purpose: Both theoretical models of infant language acquisition and empirical studies posit important roles for attention to speech in early language development. However, deaf infants with cochlear implants (CIs) show reduced attention to speech as compared with their peers with normal hearing (NH; Horn, Davis, Pisoni, & Miyamoto, 2005;…

A Kinetic Study of the Adiabatic Polymerization of Acrylamide.

ERIC Educational Resources Information Center

Thomson, R. A. M.

1986-01-01

Discusses theory, procedures, and results for an experiment which demonstrates the application of basic physics to chemical problems. The experiment involves the adiabatic process, in which polymerization carried out in a vacuum flask is compared to the theoretical prediction of the model with the temperature-time curve obtained in practice. (JN)

A Talent for Tinkering: Developing Talents in Children from Low-Income Households through Engineering Curriculum

ERIC Educational Resources Information Center

Robinson, Ann; Adelson, Jill L.; Kidd, Kristy A.; Cunningham, Christine M.

2018-01-01

Guided by the theoretical framework of curriculum as a platform for talent development, this quasi-experimental field study investigated an intervention focused on engineering curriculum and curriculum based on a biography of a scientist through a comparative design implemented in low-income schools. Student outcome measures included science…

Examining the Potential of Combining the Methods of Grounded Theory and Narrative Inquiry: A Comparative Analysis

ERIC Educational Resources Information Center

Lal, Shalini; Suto, Melinda; Ungar, Michael

2012-01-01

Increasingly, qualitative researchers are combining methods, processes, and principles from two or more methodologies over the course of a research study. Critics charge that researchers adopting combined approaches place too little attention on the historical, epistemological, and theoretical aspects of the research design. Rather than…

Dyslexia Profiles across Orthographies Differing in Transparency: An Evaluation of Theoretical Predictions Contrasting English and Greek

ERIC Educational Resources Information Center

Diamanti, Vassiliki; Goulandris, Nata; Campbell, Ruth; Protopapas, Athanassios

2018-01-01

We examined the manifestation of dyslexia in a cross-linguistic study contrasting English and Greek children with dyslexia compared to chronological age and reading-level control groups on reading accuracy and fluency, phonological awareness, short-term memory, rapid naming, orthographic choice, and spelling. Materials were carefully matched…

Using the Relationship between Vehicle Fuel Consumption and CO[subscript 2] Emissions to Illustrate Chemical Principles

ERIC Educational Resources Information Center

Oliver-Hoyo, Maria T.; Pinto, Gabriel

2008-01-01

This instructional resource utilizes consumer product information by which students compare theoretical stoichiometric calculations to CO[subscript 2] car emissions and fuel consumption data. Representing graphically the emission of CO[subscript 2] versus consumption of fuel provides a tangible way of connecting concepts studied in chemistry…

Evaluating Pretest Effects in Pre-Post Studies

ERIC Educational Resources Information Center

Kim, Eun Sook; Willson, Victor L.

2010-01-01

This article presents a method to evaluate pretest effects on posttest scores in the absence of an un-pretested control group using published results of pretesting effects due to Willson and Putnam. Confidence intervals around the expected theoretical gain due to pretesting are computed, and observed gains or differential gains are compared with…

Robotics and Its Effects on the Educational System of Montenegro

ERIC Educational Resources Information Center

Andic, Branko; Grujicic, Rade; Markuš, Marina Mijanovic

2015-01-01

The paper presents the results of research conducted among students of primary and secondary schools in Montenegro about robotics and its place in Montenegrin educational system. Survey was used as a data collecting method in the study and the results were obtained using theoretical analysis. Attitudes of Montenegrin students were compared with…

Heterogeneous Associations of Second-Graders' Learning in Robotics Class

ERIC Educational Resources Information Center

Cho, Eunji; Lee, Kyunghwa; Cherniak, Shara; Jung, Sung Eun

2017-01-01

Drawing on Latour's (Reassembling the social: an introduction to actor--network-theory, Oxford University Press, New York, 2005), this manuscript discusses a study of a robotics class in a public, Title I elementary school. Compared with theoretical frameworks (e.g., constructivism and constructionism) dominant in the field of early childhood…

Executive Function and Language in Deaf Children

ERIC Educational Resources Information Center

Figueras, Berta; Edwards, Lindsey; Langdon, Dawn

2008-01-01

The relationship between language and executive function (EF) and their development in children have been the focus of recent debate and are of theoretical and clinical importance. Exploration of these functions in children with a peripheral hearing loss has the potential to be informative from both perspectives. This study compared the EF and…

Transatlantic Dialogue: A Research Exchange; Papers from a Joint Conference (Leeds, England, July 11-13, 1988).

ERIC Educational Resources Information Center

Zukas, Miriam, Ed.

Over 90 papers focus on adult education research. Selected titles include "Karl Marx's Theoretical Contributions to Radical Adult Education" (Allman, Wallis); "Educating Educators" (Armstrong); "Comparative Study of Philosophical Foundations of Adult Education in China and United States" (Bao); "Ethical Value Dilemmas of Professional Adult…

Hawking, Stephen W (1942-)

NASA Astrophysics Data System (ADS)

Murdin, P.

2000-11-01

Cosmologist and theoretical astrophysicist, born in Oxford, England, where he studied physics at University College. Moved to Cambridge to take up research in general relativity and cosmology, became Lucasian professor (an appointment earlier held by ISAAC NEWTON, with whom Hawking has been compared). Hawking worked to develop a valid mathematical treatment of the `singularities' in the theor...

Student Music Teachers' Learning Styles in Theoretical and Practical Situations

ERIC Educational Resources Information Center

Calissendorff, Maria

2015-01-01

This study analyzes and compares the results of a survey and an interview investigation concerning the learning styles of 32 student music teachers at The University College of Music Education (SMI) in Sweden. The students' learning style preferences were examined through a productivity environmental preference survey (PEPS), a computer-based…

Polish Post-Secondary Vocational Institutions and Canadian Community Colleges: A Comparison Using an Information Technology Conceptual Framework

ERIC Educational Resources Information Center

Butler, Norman L.; Pachocinski, Ryszard; Davidson, Barry S.

2006-01-01

The aim of this study was to compare Polish post-secondary vocational institutions with Canadian community colleges using an information technology theoretical framework consisting of three parts: participation, feedback and partnership. The research concentrated upon programs in nursing, tourism and information technology delivered by the three…

Complex Adaptive Schools: Educational Leadership and School Change

ERIC Educational Resources Information Center

Kershner, Brad; McQuillan, Patrick

2016-01-01

This paper utilizes the theoretical framework of complexity theory to compare and contrast leadership and educational change in two urban schools. Drawing on the notion of a complex adaptive system--an interdependent network of interacting elements that learns and evolves in adapting to an ever-shifting context--our case studies seek to reveal the…

Effect Size Indices for Analyses of Measurement Equivalence: Understanding the Practical Importance of Differences between Groups

ERIC Educational Resources Information Center

Nye, Christopher D.; Drasgow, Fritz

2011-01-01

Because of the practical, theoretical, and legal implications of differential item functioning (DIF) for organizational assessments, studies of measurement equivalence are a necessary first step before scores can be compared across individuals from different groups. However, commonly recommended criteria for evaluating results from these analyses…

Choosing Music: Exploratory Studies into the Low Uptake of Music GCSE

ERIC Educational Resources Information Center

Lamont, Alexandra; Maton, Karl

2008-01-01

School music has a comparatively low take-up rate as a qualification among English secondary school pupils. Existing research on the issue has proffered possible reasons for this phenomenon but has generally been piecemeal and undertheorised. This paper sets out a fresh theoretical perspective capable of providing a basis for systematic empirical…

Postural Control in Young People with Visual Impairments and Various Risks of Falls

ERIC Educational Resources Information Center

Sadowska, Dorota; Stemplewski, Rafal; Szeklicki, Robert

2017-01-01

Introduction: Early diagnosis of postural control deficiencies facilitates implementation of an individual rehabilitation plan to prevent falls. The aim of the study was to assess the risk of falling in individuals with visual impairments, and to compare performance-based and theoretical limits of stability in subjects with various risks of…

Investigating Trait Emotional Intelligence among School Leaders: Demonstrating a Useful Self-Assessment Approach

ERIC Educational Resources Information Center

Benson, Robert; Fearon, Colm; McLaughlin, Heather; Garratt, Sara

2014-01-01

An exploratory study of two grammar schools in the South East of England is used to justify and demonstrate a self-assessed approach that investigates "trait" emotional intelligence (EI) among school leaders. First, the theoretical underpinnings of "ability" and "trait" EI approaches are critically compared based on…

Qualitative Inquiry and Research Design: Choosing among Five Approaches [with CD-ROM]. Second Edition

ERIC Educational Resources Information Center

Creswell, John W.

2006-01-01

This new version explores the philosophical underpinnings, history, and key elements of each of five qualitative inquiry approaches: narrative research, phenomenology, grounded theory, ethnography, and case study. Using an accessible and engaging writing style, the author compares theoretical frameworks, ways to employ standards of quality, and…

The Accountability Dimension in Quality Assurance: An International Comparison

ERIC Educational Resources Information Center

Stensaker, Bjorn; Harvey, Lee

2013-01-01

The paper reports from a comparative study on systems of quality assurance in 19 countries around the globe, and how these systems function as accountability mechanisms. Based on a theoretical framework for assessing how accountability mechanisms can contribute to build trust in the higher education sector, the analysis of the quality assurance…

A Comparison of Behavioral and Constructivist Interventions for Increasing Math-Fact Fluency in a Second-Grade Classroom

ERIC Educational Resources Information Center

Poncy, Brian C.; McCallum, Elizabeth; Schmitt, Ara J.

2010-01-01

Although basic math skill deficits are commonly encountered across elementary and secondary school students, few empirically validated, group-administered interventions are available for educators attempting to prevent or remedy such problems. This study compared the effectiveness of two theoretically distinct interventions for improving the…

Comparative theoretical study of the structures and stabilities of four typical gadolinium carboxylates in different scintillator solvents.

PubMed

Huang, Pin-Wen

2016-03-01

The structural properties and stabilities of four typical gadolinium carboxylates (Gd-CBX) in toluene, linear alkyl benzene (LAB), and phenyl xylyl ethane (PXE) solvents were theoretically studied using density functional theory (DFT/B3LYP with the basis sets 6-311G(d) and MWB54) and the polarizable continuum model (PCM). The average Gd-ligand interaction energies (E int, corrected for dispersion) and the values of the energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital (ΔHL) for the gadolinium complexes were calculated to compare the relative stabilities of the four Gd-CBX molecules in the three liquid scintillator solvents. According to the calculations, the values of E int and ΔHL for Gd-CBX in LAB are larger than the corresponding values in PXE and toluene. Gd-CBX may therefore be more compatible with LAB than with PXE and toluene. It was also found that, in the three scintillator solvents, the stabilities of the four Gd-CBX molecules increase in the order Gd-2EHA < Gd-2MVA < Gd-pivalate < Gd-TMHA.

Investigation of timing effects in modified composite quadrupolar echo pulse sequences by mean of average Hamiltonian theory

NASA Astrophysics Data System (ADS)

Mananga, Eugene Stephane

2018-01-01

The utility of the average Hamiltonian theory and its antecedent the Magnus expansion is presented. We assessed the concept of convergence of the Magnus expansion in quadrupolar spectroscopy of spin-1 via the square of the magnitude of the average Hamiltonian. We investigated this approach for two specific modified composite pulse sequences: COM-Im and COM-IVm. It is demonstrated that the size of the square of the magnitude of zero order average Hamiltonian obtained on the appropriated basis is a viable approach to study the convergence of the Magnus expansion. The approach turns to be efficient in studying pulse sequences in general and can be very useful to investigate coherent averaging in the development of high resolution NMR technique in solids. This approach allows comparing theoretically the two modified composite pulse sequences COM-Im and COM-IVm. We also compare theoretically the current modified composite sequences (COM-Im and COM-IVm) to the recently published modified composite pulse sequences (MCOM-I, MCOM-IV, MCOM-I_d, MCOM-IV_d).

Conformational, structural, vibrational and quantum chemical analysis on 4-aminobenzohydrazide and 4-hydroxybenzohydrazide--a comparative study.

PubMed

Arjunan, V; Jayaprakash, A; Carthigayan, K; Periandy, S; Mohan, S

2013-05-01

Experimental and theoretical quantum chemical studies were carried out on 4-hydroxybenzohydrazide (4HBH) and 4-aminobenzohydrazide (4ABH) using FTIR and FT-Raman spectral data. The structural characteristics and vibrational spectroscopic analysis were carried performed by quantum chemical methods with the hybrid exchange-correlation functional B3LYP using 6-31G(**), 6-311++G(**) and aug-cc-pVDZ basis sets. The most stable conformer of the title compounds have been determined from the analysis of potential energy surface. The stable molecular geometries, electronic and thermodynamic parameters, IR intensities, harmonic vibrational frequencies, depolarisation ratio and Raman intensities have been computed. Molecular electrostatic potential and frontier molecular orbitals were constructed to understand the electronic properties. The potential energy distributions (PEDs) were calculated to explain the mixing of fundamental modes. The theoretical geometrical parameters and the fundamental frequencies were compared with the experimental. The interactions of hydroxy and amino group substitutions on the characteristic vibrations of the ring and hydrazide group have been analysed. Copyright © 2013 Elsevier B.V. All rights reserved.

Experimental and theoretical studies of the molecular structure of 7-Methyl-3-[(3-methyl-3-mesityl-cyclobutyl]-5-phenyl-5H-thiazolo[3,2-α]pyrimidine-6-carboxylic acid ethyl ester

NASA Astrophysics Data System (ADS)

Acar, Betül; Yilmaz, Ibrahim; Çalışkan, Nezihe; Cukurovali, Alaaddin

2017-07-01

In this work, the title molecule, 7-Methyl-3-[(3-methyl-3-mesityl-cyclobutyl]-5-phenyl-5H-thiazolo[3,2-α]pyrimidine-6-carboxylic acid ethyl ester (C30H34N2O2S1), was synthesized and characterized by FT-IR spectroscopy and single crystal X-ray diffraction. The compound crystallizes in the triclinic space group P21/c. with Z = 4, a = 14.1988(6), b = 19.0893(5), c = 10.1325(4) Å, V = 2674.56(17) A3. The optimized structure parameters of the studied molecule was determined theoretically using HF/6-31G(d) and B3LYP/6-31G(d) methods for ground state, and compared with previously reported experimental findings. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental frequencies obtained by FT-IR spectra. The electronic properties, such as HOMO and LUMO energies, and molecular electrostatic potential (MEP) are also performed.

Development and validation of a short-lag spatial coherence theory for photoacoustic imaging

NASA Astrophysics Data System (ADS)

Graham, Michelle T.; Lediju Bell, Muyinatu A.

2018-02-01

We previously derived spatial coherence theory to be implemented for studying theoretical properties of ShortLag Spatial Coherence (SLSC) beamforming applied to photoacoustic images. In this paper, our newly derived theoretical equation is evaluated to generate SLSC images of a point target and a 1.2 mm diameter target and corresponding lateral profiles. We compared SLSC images simulated solely based on our theory to SLSC images created after beamforming acoustic channel data from k-Wave simulations of 1.2 mm-diameter disc target. This process was repeated for a point target and the full width at half the maximum signal amplitudes were measured to estimate the resolution of each imaging system. Resolution as a function of lag was comparable for the first 10% of the receive aperture (i.e., the short-lag region), after which resolution measurements diverged by a maximum of 1 mm between the two types of simulated images. These results indicate the potential for both simulation methods to be utilized as independent resources to study coherence-based photoacoustic beamformers when imaging point-like targets.

Signals of dynamical and statistical process from IMF-IMF correlation function

NASA Astrophysics Data System (ADS)

Pagano, E. V.; Acosta, L.; Auditore, L.; Baran, V.; Cap, T.; Cardella, G.; Colonna, M.; De Luca, S.; De Filippo, E.; Dell'Aquila, D.; Francalanza, L.; Gnoffo, B.; Lanzalone, G.; Lombardo, I.; Maiolino, C.; Martorana, N. S.; Norella, S.; Pagano, A.; Papa, M.; Piasecki, E.; Pirrone, S.; Politi, G.; Porto, F.; Quattrocchi, L.; Rizzo, F.; Rosato, E.; Russotto, P.; Siwek-Wilczyńska, K.; Trifiro, A.; Trimarchi, M.; Verde, G.; Vigilante, M.; Wilczyńsky, J.

2017-11-01

In this paper we briefly discuss about a novel application of the IMF-IMF correlation function to the physical case of binary massive projectile-like (PLF) splitting for dynamical and statistical breakup/fission in heavy ion collisions at Fermi energy. Theoretical simulations are also shown for comparisons with the data. These preliminary results have been obtained for the reverse kinematics reaction 124Sn + 64Ni at 35 AMeV that was studied using the forward part of CHIMERA detector. In that reaction a strong competition between a dynamical and a statistical components and its evolution with the charge asymmetry of the binary break up was already shown. In this work we show that the IMF-IMF correlation function can be used to pin down the timescale of the fragments production in binary fission-like phenomena. We also made simulations with the CoMDII model in order to compare to the experimental IMF-IMF correlation function. In future we plan to extend these studies to different reaction mechanisms and nuclear systems and to compare with different theoretical transport simulations.

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

NASA Astrophysics Data System (ADS)

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

2003-05-01

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

Spectroscopic and vibrational analysis of the methoxypsoralen system: A comparative experimental and theoretical study

NASA Astrophysics Data System (ADS)

Liu, Y.; Yuan, H.; Vo-Dinh, T.

2013-03-01

Raman spectra measurements and density functional theory (DFT) calculations were performed to investigate three psoralens: 5-amino-8-methoxypsoralen (5-A-8-MOP), 5-methoxypsoralen (5-MOP) and 8-methoxypsoralen (8-MOP) with the aim of differentiating these similar bioactive molecules. The Raman spectra were recorded in the region 300-3500 cm-1. All three psoralens were found to have similar Raman spectrum in the region 1500-1650 cm-1. 5-A-8-MOP can be easily differentiated from 5-MOP or 8-MOP based on the Raman spectrum. The Raman spectrum differences at 651 and 795 cm-1 can be used to identify 5-MOP from 8-MOP. The theoretically computed vibrational frequencies and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-311++G(d,p) basis set were found to yield results that are very comparable to experimental Raman spectra. Detailed vibrational assignments were performed with DFT calculations and the potential energy distribution (PED) obtained from the Vibrational Energy Distribution Analysis (VEDA) program.

Using a theoretical framework to determine adults' intention to vaccinate against pandemic swine flu in priority groups in the UK.

PubMed

Myers, L B; Goodwin, R

2012-09-01

Vaccination is key in controlling influenza pandemics. Ways of identifying determinants that influence the decision to be vaccinated need to be understood in order to optimize vaccination rates. Therefore, this study aimed to predict intention to be vaccinated against swine flu in priority groups in the UK. An extension of the Theory of Planned Behaviour (TPB) provided the theoretical framework for the study. The study population consisted of 134 adults from the UK who were in vaccination priority groups, either because they were healthcare professionals or in 'other' vaccination priority groups (e.g. due to having a chronic illness, being pregnant). Data were collected from 30 October 2009 (just after the swine flu vaccine became available in the UK) until 31 December 2009. The main outcome of interest was intention to be vaccinated against swine flu. Overall, intention was not high. Healthcare professionals were less likely to intend to be vaccinated compared with other priority groups. The theoretical framework was a powerful predictor of intention, explaining 70% of the variance in intention. The most important parts of the model were the demographic variables and original TPB which explained 66% of the variance in intention, with other variables (extended TPB/Health Belief Model) accounting for an extra 4% of the variance in intention. This is in contrast to results from the general population. The study results provide a useful framework on which to base future interventions for improving uptake of pandemic flu vaccination. These interventions need to be targeted at specific groups given the different results of the priority groups compared with the general population. Copyright © 2012 The Royal Society for Public Health. Published by Elsevier Ltd. All rights reserved.

A combined theoretical and experimental study on the oxygenated graphitic carbon nitride as a promising sulfur host for lithium-sulfur batteries

NASA Astrophysics Data System (ADS)

He, Feng; Li, Kai; Yin, Cong; Ding, Yingchun; Tang, Hao; Wang, Ying; Wu, Zhijian

2018-01-01

To effectively restrain the dissolution of soluble polysulfides and fully utilize the active sulfur materials in lithium-sulfur (Li-S) batteries, host materials with unique compositions and porous structures have been pursued. Herein, we have investigated the mechanism of the excellent activity of oxygenated g-C3N4 for Li-S batteries from theoretical perspective, and the further experiment confirms that our O-g-C3N4-S cathode exhibits much better electrochemical performance compared with those in previous reports. Our DFT calculations reveal that the oxygenated material has better electrical conductivity and stronger adsorption ability with the Li2Sx species compared with the pristine g-C3N4 and other two-dimensional (2D) materials. Furthermore, we have confirmed experimentally that the O-g-C3N4-S composite cathode exhibits excellent electrochemical performance in Li-S batteries with high reversible discharge capacity of 1030 mAh g-1 after 100 cycles at 0.2 C, great rate capability with the discharge capacity of 364 mAh g-1 even at 5.0 C, and outstanding long-term cyclic stability with the discharge capacity of 465 mAh g-1 after 1000 cycles at 1.0 C (capacity decay was only 0.046% per cycle). Our results also suggest that theoretical study will play a significant role in predicting and screening novel materials with better performance.

View of Soviet ionospheric modification research

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

Duncan, L.M.; Showen, R.L.

1990-10-01

We have reviewed and provided a technical assessment of Soviet research of the past five to ten years in ionospheric modification by high-power radio waves. This review includes a comprehensive survey of Soviet published literature, conference proceedings, and direct discussions with the involved Soviet researchers. The current state of the art for Soviet research in this field is evaluated, identifying areas of potential breakthrough discoveries, and discussing implications of this work for emerging technologies and future applications. This assessment is divided into the categories of basic research, advanced research, and applications. Basic research is further subdivided into studies of themore » modified natural geophysical environment, nonlinear plasma physics, and polar geophysical studies. Advanced research topics include the generation of artificial ionization mirrors and high-power oblique propagation effects. A separate comparative assessment of Soviet theoretical work also is included in this analysis. Our evaluation of practical and potential applications of this research discusses the utility of ionospheric modification in creating disturbed radio wave propagation environments, and its role in current and future remote-sensing and telecommunications systems. This technical assessment does not include consideration of ionospheric modification by means other than high-power radio waves. The Soviet effort in ionospheric modification sustains theoretical and experimental research at activity levels considerably greater than that found in comparable programs in the West. Notable strengths of the Soviet program are its breadth of coverage, large numbers of scientific participation, theoretical creativity and insight, and its powerful radio wave transmitting facilities.« less

Increasing healthcare costs: can we influence the costs of glaucoma care?

PubMed

Töteberg-Harms, Marc; Berlin, Michael S; Meier-Gibbons, Frances

2017-03-01

Despite a decrease in real average growth rates per capita since 2009, healthcare costs continue to rise worldwide. Numerous patient-related and doctor-related factors have contributed to this rise. Glaucoma is the leading cause of irreversible blindness and requires chronic, usually lifelong treatment. As with other chronic diseases, the adherence to prescribed treatment is often low and maybe influenced by the cost of the therapy. The purpose of this review is to seek potential solutions to best control the escalating costs of glaucoma care. The studies we selected for this review can be divided into four different categories: costs of diagnostic tests; costs of direct comparisons between drugs or laser and conventional surgery; patient-related factors (such as adherence); and general aspects regarding costs: theoretical models and calculations. It is challenging to find reliable studies concerning this subject matter. As patients are under the umbrellas of variously organized healthcare systems which span different cultures, the costs between countries are difficult to compare. However, one common aspect to lower costs in glaucoma care is to improve patient adherence. Theoretical models with actual patient studies could enable cost reductions by comparing multiple diagnostic and therapeutic scenarios. VIDEO ABSTRACT: http://links.lww.com/COOP/A22.

Numerical study of droplet evaporation in an acoustic levitator

NASA Astrophysics Data System (ADS)

Bänsch, Eberhard; Götz, Michael

2018-03-01

We present a finite element method for the simulation of all relevant processes of the evaporation of a liquid droplet suspended in an acoustic levitation device. The mathematical model and the numerical implementation take into account heat and mass transfer across the interface between the liquid and gaseous phase and the influence of acoustic streaming on this process, as well as the displacement and deformation of the droplet due to acoustic radiation pressure. We apply this numerical method to several theoretical and experimental examples and compare our results with the well-known d2-law for the evaporation of spherical droplets and with theoretical predictions for the acoustic streaming velocity. We study the influence of acoustic streaming on the distribution of water vapor and temperature in the levitation device, with special attention to the vapor distribution in the emerging toroidal vortices. We also compare the evaporation rate of a droplet with and without acoustic streaming, as well as the evaporation rates in dependence of different temperatures and sound pressure levels. Finally, a simple model of protein inactivation due to heat damage is considered and studied for different evaporation settings and their respective influence on protein damage.

The vibrational spectroscopic studies and molecular property analysis of L-Phenylalanine using quantum chemical method

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2017-05-01

In the present work, L-phenylalanine is studied using the experimental and theoretical methods. The spectral characterization of the molecule has been done using Raman, FTIR, Hartee-Fock(HF), density functional theory (DFT) and vibrational energy distribution analysis (VEDA) calculation. The optimization of the molecule has been studied using basis set HF/6-31G(d,p) and B3LYP/6-31G(d,p) for Hartree Fock and density functional theory calculation. The complete vibrational assignment of the molecule in monomer and dimer states have been attempted. The potential energy distribution and normal mode analysis are also carried out to determine the contributions of bond oscillators in each normal mode. The molecular geometry, HOMO-LUMO energy gap, molecular hardness (η), ionization energy (IE), electron affinity (EA), total energy and dipole moment were determined from the calculated data. The observed experimental and the scaled theoretical results are compared and found to be in good agreement. The vibrational assignment of molecule in different dimer states has also been done using SERS data and better correlated Raman peaks are observed as compare to normal Raman technique.

Vibration analysis on compact car shock absorber

NASA Astrophysics Data System (ADS)

Tan, W. H.; Cheah, J. X.; Lam, C. K.; Lim, E. A.; Chuah, H. G.; Khor, C. Y.

2017-10-01

Shock absorber is a part of the suspension system which provides comfort experience while driving. Resonance, a phenomenon where forced frequency is coinciding with the natural frequency has significant effect on the shock absorber itself. Thus, in this study, natural frequencies of the shock absorber in a 2 degree-of-freedom system were investigated using Wolfram Mathematica 11, CATIA, and ANSYS. Both theoretical and simulation study how will the resonance affect the car shock absorber. The parametric study on the performance of shock absorber also had been conducted. It is found that the failure tends to occur on coil sprung of the shock absorber before the body of the shock absorber is fail. From mathematical modelling, it can also be seen that higher vibration level occurred on un-sprung mass compare to spring mass. This is due to the weight of sprung mass which could stabilize as compared with the weight of un-sprung mass. Besides that, two natural frequencies had been obtained which are 1.0 Hz and 9.1 Hz for sprung mass and un-sprung mass respectively where the acceleration is recorded as maximum. In conclusion, ANSYS can be used to validate with theoretical results with complete model in order to match with mathematical modelling.

Theoretical Approaches to Moral/Citizenship Education.

ERIC Educational Resources Information Center

Heslep, Robert D.

Four theoretical approaches to moral/citizenship education are described and compared. Positive and negative aspects of the cognitive-decision, developmental, prosocial, and values approaches are discussed and ways of relating the four approaches to each other are suggested. The first approach, cognitive-decision, is distinctive for its…

Biosensing via light scattering from plasmonic core-shell nanospheres coated with DNA molecules

NASA Astrophysics Data System (ADS)

Xie, Huai-Yi; Chen, Minfeng; Chang, Yia-Chung; Moirangthem, Rakesh Singh

2017-05-01

We present both experimental and theoretical studies for investigating DNA molecules attached on metallic nanospheres. We have developed an efficient and accurate numerical method to investigate light scattering from plasmonic nanospheres on a substrate covered by a shell, based on the Green's function approach with suitable spherical harmonic basis. Next, we use this method to study optical scattering from DNA molecules attached to metallic nanoparticles placed on a substrate and compare with experimental results. We obtain fairly good agreement between theoretical predictions and the measured ellipsometric spectra. The metallic nanoparticles were used to detect the binding with DNA molecules in a microfluidic setup via spectroscopic ellipsometry (SE), and a detectable change in ellipsometric spectra was found when DNA molecules are captured on Au nanoparticles. Our theoretical simulation indicates that the coverage of Au nanosphere by a submonolayer of DNA molecules, which is modeled by a thin layer of dielectric material (which may absorb light), can lead to a small but detectable spectroscopic shift in both the Ψ and Δ spectra with more significant change in Δ spectra in agreement with experimental results. Our studies demonstrated the ultrasensitive capability of SE for sensing submonolayer coverage of DNA molecules on Au nanospheres. Hence the spectroscopic ellipsometric measurements coupled with theoretical analysis via an efficient computation method can be an effective tool for detecting DNA molecules attached on Au nanoparticles, thus achieving label-free, non-destructive, and high-sensitivity biosensing with nanoscale resolution.

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

NASA Astrophysics Data System (ADS)

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

2005-05-01

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

Hydrogen bonding interactions in nicotinamide Ionic Liquids: A comparative spectroscopic and DFT studies

NASA Astrophysics Data System (ADS)

Shukla, Madhulata

2017-03-01

Being biodegradable in nature nicotinamide based Ionic Liquids (ILs) are gaining much attention now a day. Nicotinamide iodide (i.e 1-methyl-3ethoxy carbonyl pyridinium iodide (mNicI)) and 1-methyl-3ethoxy carbonyl pyridinium trifilimide (mNicNTf2) new ILs has been synthesized and has been characterized using different spectroscopic techniques like NMR, UV visible and infrared spectroscopy. Theoretical studies have been performed on several nicotinamide ILs. Geometry and spectral features were further characterized by Density Functional Theory (DFT) calculation. NBO charge distribution and electrostatic potential diagram presents in depth knowledge about interactions between cation and anion. A comparative theoretical study between mNicI and its other analogues i. e 1-methyl-3 ethoxy carbonyl pyridinium chloride and bromide i. e mNicCl and mNicBr has also been performed. Csbnd H⋯X hydrogen bonding along with C⋯X interaction has been reported for the first time for the nicotinamide based ILs. C2sbnd H stretching frequency shifts to higher wavenumber with change to a lesser electronegative anion. mNicCl and mNicBr are expected to be solid in nature with the evidence from the red shift in stretching frequency as compared to mNicI. TD-DFT calculation of mNicI proved that pale yellow color of liquid is due to inherent transition from anion to cation.

Experimental and Theoretical Investigations of the Solidification of Eutectic Al-Si Alloy

NASA Technical Reports Server (NTRS)

Sen, S.; Catalina, A. V.; Rose, M. Franklin (Technical Monitor)

2001-01-01

The eutectic alloys have a wide spectrum of applications due to their good castability and physical and mechanical properties. The interphase spacing resulting during solidification is an important microstructural feature that significantly influences the mechanical behavior of the material. Thus, knowledge of the evolution of the interphase spacing during solidification is necessary in order to properly design the solidification process and optimize the material properties. While the growth of regular eutectics is rather well understood, the irregular eutectics such as Al-Si or Fe-graphite exhibit undercoolings and lamellar spacings much larger than those theoretically predicted. Despite of a considerable amount of experimental and theoretical work a clear understanding of the true mechanism underlying the spacing selection in irregular eutectics is yet to be achieved. A new experimental study of the solidification of the eutectic Al-Si alloy will be reported in this paper. The measured interface undercoolings and lamellar spacing will be compared to those found in the literature in order to get more general information regarding the growth mechanism of irregular eutectics. A modification of the present theory of the eutectic growth is also proposed. The results of the modified mathematical model, accounting for a non-isothermal solid/liquid interface, will be compared to the experimental measurements.

Performance Evaluation of a Nanofluid-Based Direct Absorption Solar Collector with Parabolic Trough Concentrator

PubMed Central

Xu, Guoying; Chen, Wei; Deng, Shiming; Zhang, Xiaosong; Zhao, Sainan

2015-01-01

Application of solar collectors for hot water supply, space heating, and cooling plays a significant role in reducing building energy consumption. For conventional solar collectors, solar radiation is absorbed by spectral selective coating on the collectors’ tube/plate wall. The poor durability of the coating can lead to an increased manufacturing cost and unreliability for a solar collector operated at a higher temperature. Therefore, a novel nanofluid-based direct absorption solar collector (NDASC) employing uncoated collector tubes has been proposed, and its operating characteristics for medium-temperature solar collection were theoretically and experimentally studied in this paper. CuO/oil nanofluid was prepared and used as working fluid of the NDASC. The heat-transfer mechanism of the NDASC with parabolic trough concentrator was theoretically evaluated and compared with a conventional indirect absorption solar collector (IASC). The theoretical analysis results suggested that the fluid’s temperature distribution in the NDASC was much more uniform than that in the IASC, and an enhanced collection efficiency could be achieved for the NDASC operated within a preferred working temperature range. To demonstrate the feasibility of the proposed NDASC, experimental performances of an NDASC and an IASC with the same parabolic trough concentrator were furthermore evaluated and comparatively discussed. PMID:28347112

Comparative analysis of methods for determining bite force in the spiny dogfish Squalus acanthias.

PubMed

Huber, Daniel Robert; Motta, Philip Jay

2004-01-01

Many studies have identified relationships between the forces generated by the cranial musculature during feeding and cranial design. Particularly important to understanding the diversity of cranial form amongst vertebrates is knowledge of the generated magnitudes of bite force because of its use as a measure of ecological performance. In order to determine an accurate morphological proxy for bite force in elasmobranchs, theoretical force generation by the quadratomandibularis muscle of the spiny dogfish Squalus acanthias was modeled using a variety of morphological techniques, and lever-ratio analyses were used to determine resultant bite forces. These measures were compared to in vivo bite force measurements obtained with a pressure transducer during tetanic stimulation experiments of the quadratomandibularis. Although no differences were found between the theoretical and in vivo bite forces measured, modeling analyses indicate that the quadratomandibularis muscle should be divided into its constituent divisions and digital images of the cross-sections of these divisions should be used to estimate cross-sectional area when calculating theoretical force production. From all analyses the maximum bite force measured was 19.57 N. This relatively low magnitude of bite force is discussed with respect to the ecomorphology of the feeding mechanism of S. acanthias to demonstrate the interdependence of morphology, ecology, and behavior in organismal design. Copyright 2004 Wiley-Liss, Inc.

On the objective identification of flood seasons

NASA Astrophysics Data System (ADS)

Cunderlik, Juraj M.; Ouarda, Taha B. M. J.; BobéE, Bernard

2004-01-01

The determination of seasons of high and low probability of flood occurrence is a task with many practical applications in contemporary hydrology and water resources management. Flood seasons are generally identified subjectively by visually assessing the temporal distribution of flood occurrences and, then at a regional scale, verified by comparing the temporal distribution with distributions obtained at hydrologically similar neighboring sites. This approach is subjective, time consuming, and potentially unreliable. The main objective of this study is therefore to introduce a new, objective, and systematic method for the identification of flood seasons. The proposed method tests the significance of flood seasons by comparing the observed variability of flood occurrences with the theoretical flood variability in a nonseasonal model. The method also addresses the uncertainty resulting from sampling variability by quantifying the probability associated with the identified flood seasons. The performance of the method was tested on an extensive number of samples with different record lengths generated from several theoretical models of flood seasonality. The proposed approach was then applied on real data from a large set of sites with different flood regimes across Great Britain. The results show that the method can efficiently identify flood seasons from both theoretical and observed distributions of flood occurrence. The results were used for the determination of the main flood seasonality types in Great Britain.

Performance Evaluation of a Nanofluid-Based Direct Absorption Solar Collector with Parabolic Trough Concentrator.

PubMed

Xu, Guoying; Chen, Wei; Deng, Shiming; Zhang, Xiaosong; Zhao, Sainan

2015-12-04

Application of solar collectors for hot water supply, space heating, and cooling plays a significant role in reducing building energy consumption. For conventional solar collectors, solar radiation is absorbed by spectral selective coating on the collectors' tube/plate wall. The poor durability of the coating can lead to an increased manufacturing cost and unreliability for a solar collector operated at a higher temperature. Therefore, a novel nanofluid-based direct absorption solar collector (NDASC) employing uncoated collector tubes has been proposed, and its operating characteristics for medium-temperature solar collection were theoretically and experimentally studied in this paper. CuO/oil nanofluid was prepared and used as working fluid of the NDASC. The heat-transfer mechanism of the NDASC with parabolic trough concentrator was theoretically evaluated and compared with a conventional indirect absorption solar collector (IASC). The theoretical analysis results suggested that the fluid's temperature distribution in the NDASC was much more uniform than that in the IASC, and an enhanced collection efficiency could be achieved for the NDASC operated within a preferred working temperature range. To demonstrate the feasibility of the proposed NDASC, experimental performances of an NDASC and an IASC with the same parabolic trough concentrator were furthermore evaluated and comparatively discussed.

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

NASA Astrophysics Data System (ADS)

Bertolotto, Jorge A.; Umazano, Juan P.

2016-06-01

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

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

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

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

1999-01-15

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

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

NASA Technical Reports Server (NTRS)

Iben, I., Jr.

1971-01-01

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

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.

Frequency-dependent dynamic magnetic properties of the Ising bilayer system consisting of spin-3/2 and spin-5/2 spins

NASA Astrophysics Data System (ADS)

Keskin, Mustafa; Ertaş, Mehmet

2018-04-01

Dynamic magnetic properties of the Ising bilayer system consisting of the mixed (3/2, 5/2) Ising spins with a crystal-field interaction in an oscillating field on a two-layer square lattice is studied by the use of dynamic mean-field theory based on the Glauber-type stochastic. Dynamic phase transition temperatures are obtained and dynamic phase diagrams are presented in three different planes. The frequency dependence of dynamic hysteresis loops is also investigated in detail. We compare the results with some available theoretical and experimental works and observe a quantitatively good agreement with some theoretical and experimental results.

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

NASA Technical Reports Server (NTRS)

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

1975-01-01

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

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

NASA Technical Reports Server (NTRS)

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

1986-01-01

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

Positron lifetime calculation for the elements of the periodic table.

PubMed

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

2007-04-30

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

Two-plasmon decay instability in inhomogeneous plasmas at oblique laser incidence

DOE PAGES

Wen, H.; Maximov, A. V.; Short, R. W.; ...

2016-09-30

The two-plasmon decay (TPD) and stimulated Raman scattering (SRS) instabilities have been studied in the region near the quarter-critical density in the plasmas of the laser-driven inertial confinement fusion for a wide range of laser angles of incidence. The theoretical analysis of the TPD for oblique laser incidence has been carried out. The theoretical growth rates and thresholds have been compared with the results of the fluid-type simulations, and a good agreement has been found. Here, in the modeling including both TPD and SRS, the spectra of the growing perturbations have multiple peaks, and the maximum growth may be influencedmore » by the interplay between TPD and SRS.« less

Natural dye extracted from karkadah and its application in dye-sensitized solar cells: experimental and density functional theory study.

PubMed

Reda, S M; Soliman, K A

2016-02-01

This work presents an experimental and theoretical study of cyanidin natural dye as a sensitizer for ZnO dye-sensitized solar cells. ZnO nanoparticles were prepared using ammonia and oxalic acid as a capping agent. The calculated average size of the synthesized ZnO with different capping agents was found to be 32.1 nm. Electronic properties of cyanidin and delphinidin dye were studied using density functional theory (DFT) and time-dependent DFT with a B3LYP/6-31G(d,p) level. By comparing the theoretical results with the experimental data, the cyanidin dye can be used as a sensitizer in dye-sensitized solar cells. An efficiency of 0.006% under an AM-1.5 illumination at 100  mW/cm(2) was attained. The influence of dye adsorption time on the solar cell performance is discussed.

Palladium(II) complexes bearing di-(2-picolyl)amine functionalized chrysin fragments. An experimental and theoretical study

NASA Astrophysics Data System (ADS)

González-Montiel, Simplicio; Valdez-Calderón, Alejandro; Vásquez-Pérez, J. Manuel; Torres-Valencia, J. Martín; Martínez-Otero, Diego; López, Jorge A.; Cruz-Borbolla, Julián

2017-10-01

A new series of chrysin derivatives containing the di-(2-picolyl)amine (2a-d) moiety have been designed, synthesized, and treated with PdCl2·2CH3CN allowing the preparation of new cationic Palladium(II) complexes (3a-d). Solution-phase studies by 1H NMR spectroscopy of 3a-d revealed that the protons of the methylene groups of the di(2-picolyl)amine fragment are diasterotopic. GIAO/DFT studies were performed to predict the molecular structures of 3a-d by comparing the experimental and theoretical 1H-NMR chemical shifts. The molecular structure of 3c was determined by X-ray crystallographic analysis revealing that di-(2-picolyl)amine fragment is coordinated to the palladium center in a κ3-N,N,N-tridentate fashion in an overall square-planar geometry completed with a chloride atom.

NASA's upper atmosphere research satellite: A program to study global ozone change

NASA Technical Reports Server (NTRS)

Luther, Michael R.

1992-01-01

The Upper Atmosphere Research Satellite (UARS) is a major initiative in the NASA Office of Space Science and Applications, and is the prototype for NASA's Earth Observing System (EOS) planned for launch in the 1990s. The UARS combines a balanced program of experimental and theoretical investigations to perform diagnostic studies, qualitative model analysis, and quantitative measurements and comparative studies of the upper atmosphere. UARS provides theoretical and experimental investigations which pursue four specific research topics: atmospheric energy budget, chemistry, dynamics, and coupling processes. An international cadre of investigators was assembled by NASA to accomplish those scientific objectives. The observatory, its complement of ten state of the art instruments, and the ground system are nearing flight readiness. The timely UARS program will play a major role in providing data to understand the complex physical and chemical processes occurring in the upper atmosphere and answering many questions regarding the health of the ozone layer.

Quality factor analysis for aberrated laser beam

NASA Astrophysics Data System (ADS)

Ghafary, B.; Alavynejad, M.; Kashani, F. D.

2006-12-01

The quality factor of laser beams has attracted considerable attention and some different approaches have been reported to treat the problem. In this paper we analyze quality factor of laser beam and compare the effect of different aberrations on beam quality by expanding pure phase term of wavefront in terms of Zernike polynomials. Also we analyze experimentally the change of beam quality for different Astigmatism aberrations, and compare theoretical results with experimentally results. The experimental and theoretical results are in good agreement.

Theoretical and Experimental Investigation of Random Gust Loads Part I : Aerodynamic Transfer Function of a Simple Wing Configuration in Incompressible Flow

NASA Technical Reports Server (NTRS)

Hakkinen, Raimo J; Richardson, A S , Jr

1957-01-01

Sinusoidally oscillating downwash and lift produced on a simple rigid airfoil were measured and compared with calculated values. Statistically stationary random downwash and the corresponding lift on a simple rigid airfoil were also measured and the transfer functions between their power spectra determined. The random experimental values are compared with theoretically approximated values. Limitations of the experimental technique and the need for more extensive experimental data are discussed.

Differential Cross Sections for Proton-Proton Elastic Scattering

NASA Technical Reports Server (NTRS)

Norman, Ryan B.; Dick, Frank; Norbury, John W.; Blattnig, Steve R.

2009-01-01

Proton-proton elastic scattering is investigated within the framework of the one pion exchange model in an attempt to model nucleon-nucleon interactions spanning the large range of energies important to cosmic ray shielding. A quantum field theoretic calculation is used to compute both differential and total cross sections. A scalar theory is then presented and compared to the one pion exchange model. The theoretical cross sections are compared to proton-proton scattering data to determine the validity of the models.

Instantaneous charge state of uranium projectiles in fully ionized plasmas from energy loss experiments

NASA Astrophysics Data System (ADS)

Morales, Roberto; Barriga-Carrasco, Manuel D.; Casas, David

2017-04-01

The instantaneous charge state of uranium ions traveling through a fully ionized hydrogen plasma has been theoretically studied and compared with one of the first energy loss experiments in plasmas, carried out at GSI-Darmstadt by Hoffmann et al. in the 1990s. For this purpose, two different methods to estimate the instantaneous charge state of the projectile have been employed: (1) rate equations using ionization and recombination cross sections and (2) equilibrium charge state formulas for plasmas. Also, the equilibrium charge state has been obtained using these ionization and recombination cross sections and compared with the former equilibrium formulas. The equilibrium charge state of projectiles in plasmas is not always reached, and it depends mainly on the projectile velocity and the plasma density. Therefore, a non-equilibrium or an instantaneous description of the projectile charge is necessary. The charge state of projectile ions cannot be measured, except after exiting the target, and experimental data remain very scarce. Thus, the validity of our charge state model is checked by comparing the theoretical predictions with an energy loss experiment, as the energy loss has a generally quadratic dependence on the projectile charge state. The dielectric formalism has been used to calculate the plasma stopping power including the Brandt-Kitagawa (BK) model to describe the charge distribution of the projectile. In this charge distribution, the instantaneous number of bound electrons instead of the equilibrium number has been taken into account. Comparing our theoretical predictions with experiments, it is shown the necessity of including the instantaneous charge state and the BK charge distribution for a correct energy loss estimation. The results also show that the initial charge state has a strong influence in order to estimate the energy loss of the uranium ions.

Theoretical nuclear database for high-energy, heavy-ion (HZE) transport

NASA Technical Reports Server (NTRS)

Townsend, L. W.; Cucinotta, F. A.; Wilson, J. W.

1995-01-01

Theoretical methods for estimating high-energy, heavy-ion (HZE) particle absorption and fragmentation cross-sections are described and compared with available experimental data. Differences between theory and experiment range from several percent for absorption cross-sections up to about 25%-50% for fragmentation cross-sections.

Catalytic hydrolysis of carbonyl sulphide and carbon disulphide over Fe2O3 cluster: Competitive adsorption and reaction mechanism.

PubMed

Ning, Ping; Song, Xin; Li, Kai; Wang, Chi; Tang, Lihong; Sun, Xin

2017-10-31

The competitive adsorption and reaction mechanism for the catalytic hydrolysis of carbonyl sulphide (COS) and carbon disulphide (CS 2 ) over Fe 2 O 3 cluster was investigated. Compared with experimental results, the theoretical study was used to further investigate the competitive adsorption and effect of H 2 S in the hydrolysis reaction of COS and CS 2 . Experimental results showed that Fe 2 O 3 cluster enhanced the catalytic hydrolysis effect. Meanwhile, H 2 S was not conducive to the hydrolysis of COS and CS 2 . Theoretical calculations indicated that the order of competitive adsorption on Fe 2 O 3 is as follows: H 2 O (strong) >CS 2 (medium) >COS (weak). In the hydrolysis process, the C=S bond cleavage occurs easier than C=O bond cleavage. The hydrolysis reaction is initiated via the migration of an H-atom, which triggers C=S bond cleavage and S-H bond formation. Additionally, we find the first step of CS 2 hydrolysis to be rate limiting. The presence of H 2 S increases the reaction energy barrier, which is not favourable for COS hydrolysis. Fe 2 O 3 can greatly decrease the maximum energy barrier, which decreases the minimum energy required for hydrolysis, making it relatively facile to occur. In general, the theoretical results were consistent with experimental results, which proved that the theoretical study was reliable.

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.

The use of theory in qualitative approaches to research: application in end-of-life studies.

PubMed

Wu, Hung-Lan; Volker, Deborah L

2009-12-01

This paper is a report of an analysis of the use of theory in qualitative approaches to research as exemplified in qualitative end-of-life studies. Nurses researchers turn to theory to conceptualize research problems and guide investigations. However, researchers using qualitative approaches do not consistently articulate how theory has been applied, and no clear consensus exists regarding the appropriate application of theory in qualitative studies. A review of qualitative, end-of-life studies is used to illustrate application of theory to study design and findings. A review of theoretical literature was carried out, focusing on definitions and use of theory in qualitative end-of-life studies published in English between 1990 and 2008. The term 'theory' continues to be used in a variety of ways by theorists and researchers. Within the reviewed end-of-life studies, the use of theory included theory creation or provision of a comparative framework for data analysis and interpretation. Implications for nursing. Nurses who conduct qualitative studies should examine the philosophical and theoretical bases of their selected methodological approach, articulate a theoretical framework that fits the phenomenon being studied, and adopt a critical, flexible and creative attitude when applying theory to a study. Theory can be put to several uses in qualitative inquiry and should guide nurse researchers as they develop and implement their studies. Nurse educators who teach qualitative approaches to research should emphasize a variety of ways to incorporate theory in qualitative designs.

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.

Comparison of experimental and theoretical reaction rail currents, rail voltages, and airgap fields for the linear induction motor research vehicle

NASA Technical Reports Server (NTRS)

Elliott, D. G.

1977-01-01

Measurements of reaction rail currents, reaction rail voltages, and airgap magnetic fields in tests of the Linear Induction Motor Research Vehicle (LIMRV) were compared with theoretical calculations from the mesh/matrix theory. It was found that the rail currents and magnetic fields predicted by the theory are within 20 percent of the measured currents and fields at most motor locations in most of the runs, but differ by as much as a factor of two in some cases. The most consistent difference is a higher experimental than theoretical magnetic field near the entrance of the motor and a lower experimental than theoretical magnetic field near the exit. The observed differences between the theoretical and experimental magnetic fields and currents do not account for the differences of as much as 26 percent between the theoretical and experimental thrusts.

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

PubMed

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

2014-01-23

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

Tuning the physical properties of organic sensitizers by replacing triphenylamine with new donors for dye sensitized solar cells - a theoretical approach.

PubMed

Ramkumar, Sekar; Manidurai, Paulraj

2017-02-15

New donor molecules with low ionization potential have been theoretically designed by replacing the benzene moieties in triphenylamine (TPA) with thiophene as well as furan. The designed new donors also exhibited planar structure, making an angle of 120° around the nitrogen atom that results in resonance effects through π-bonds of aryl rings. New sensitizers have been theoretically studied using DFT and TD-DFT by adopting these designed donors. UV-Vis absorption spectra, light harvesting ability (LHE) and electron injection ability (ΔG inject ) of the designed sensitizers have been calculated by taking L0 as reference. Orbital overlapping between donor and acceptor facilitates intra-molecular charge transfer, thereby increasing the interfacial electron injection from the sensitizer to the semiconductor nanoparticles. Our theoretical results demonstrate that sensitizers DTPA-AA and DFPA-AA have broader absorption and lower ΔG inject respectively compare to L0, this opens a new way for designing sensitizers for dye sensitized solar cells (DSSCs). All the dyes designed were found to be good light harvesters. Copyright © 2016 Elsevier B.V. All rights reserved.

Search for IR spectral features of less-abundant diisopropylnaphthalenes based on comparison of theoretical and experimental spectra

NASA Astrophysics Data System (ADS)

Jamróz, Michał H.; Brzozowski, Robert; Dobrowolski, Jan Cz.

2004-01-01

Experimental and theoretical B3PW91/6-31G* spectra of diisopropylnaphthalene (DIPN) were compared. For the 1,3- and 2,6-DIPN isomers, which were isolated as pure compounds, the theoretical IR spectra were scaled down and were shown to fit the experimental spectra very well. The same scaling factor was used for comparison theoretical and experimental spectra of isomers present in unresolved mixtures of isomers, i.e. 1,4-, 1,5-, 1,6-, 1,7-, and 2,7-DIPNs. For three isomers, 1,2-, 1,8-, and 2,3-DIPN, the experimental IR spectra, unknown so far, were predicted.

BinMag: Widget for comparing stellar observed with theoretical spectra

NASA Astrophysics Data System (ADS)

Kochukhov, O.

2018-05-01

BinMag examines theoretical stellar spectra computed with Synth/SynthMag/Synmast/Synth3/SME spectrum synthesis codes and compare them to observations. An IDL widget program, BinMag applies radial velocity shift and broadening to the theoretical spectra to account for the effects of stellar rotation, radial-tangential macroturbulence, instrumental smearing. The code can also simulate spectra of spectroscopic binary stars by appropriate coaddition of two synthetic spectra. Additionally, BinMag can be used to measure equivalent width, fit line profile shapes with analytical functions, and to automatically determine radial velocity and broadening parameters. BinMag interfaces with the Synth3 (ascl:1212.010) and SME (ascl:1202.013) codes, allowing the user to determine chemical abundances and stellar atmospheric parameters from the observed spectra.

Very high power THz radiation sources

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

Carr, G.L.; Martin, Michael C.; McKinney, Wayne R.

2002-10-31

We report the production of high power (20 watts average, {approx} 1 Megawatt peak) broadband THz light based on coherent emission from relativistic electrons. Such sources are ideal for imaging, for high power damage studies and for studies of non-linear phenomena in this spectral range. We describe the source, presenting theoretical calculations and their experimental verification. For clarity we compare this source to one based on ultrafast laser techniques.

Deposition and clearance of inhaled particles.

PubMed Central

Stuart, B O

1984-01-01

Theoretical models of respiratory tract deposition of inhaled particles are compared to experimental studies of deposition patterns in humans and animals, as governed principally by particle size, density, respiratory rate and flow parameters. Various models of inhaled particle deposition make use of approximations of the respiratory tract to predict fractional deposition caused by fundamental physical processes of particle impaction, sedimentation, and diffusion. These models for both total deposition and regional (nasopharyngeal, tracheobronchial, and pulmonary) deposition are compared with early and recent experimental studies. Reasonable correlation has been obtained between theoretical and experimental studies, but the behavior in the respiratory tract of very fine (less than 0.1 micron) particles requires further investigation. Properties of particle shape, charge and hygroscopicity as well as the degree of respiratory tract pathology also influence deposition patterns; definitive experimental work is needed in these areas. The influence upon deposition patterns of dynamic alterations in inspiratory flow profiles caused by a variety of breathing patterns also requires further study, and the use of differing ventilation techniques with selected inhaled particle sizes holds promise in diagnosis of respiratory tract diseases. Mechanisms of conducting airway and alveolar clearance processes involving the pulmonary macrophage, mucociliary clearance, dissolution, transport to systemic circulation, and translocation via regional lymphatic vessels are discussed. PMID:6376108

A classification of ecological boundaries

USGS Publications Warehouse

Strayer, D.L.; Power, M.E.; Fagan, W.F.; Pickett, S.T.A.; Belnap, J.

2003-01-01

Ecologists use the term boundary to refer to a wide range of real and conceptual structures. Because imprecise terminology may impede the search for general patterns and theories about ecological boundaries, we present a classification of the attributes of ecological boundaries to aid in communication and theory development. Ecological boundaries may differ in their origin and maintenance, their spatial structure, their function, and their temporal dynamics. A classification system based on these attributes should help ecologists determine whether boundaries are truly comparable. This system can be applied when comparing empirical studies, comparing theories, and testing theoretical predictions against empirical results.

Experimental approach to the fundamental limit of the extinction coefficients of ultra-smooth and highly spherical gold nanoparticles.

PubMed

Kim, Dong-Kwan; Hwang, Yoon Jo; Yoon, Cheolho; Yoon, Hye-On; Chang, Ki Soo; Lee, Gaehang; Lee, Seungwoo; Yi, Gi-Ra

2015-08-28

The theoretical extinction coefficients of gold nanoparticles (AuNPs) have been mainly verified by the analytical solving of the Maxwell equation for an ideal sphere, which was firstly founded by Mie (generally referred to as Mie theory). However, in principle, it has not been directly feasible with experimental verification especially for relatively large AuNPs (i.e., >40 nm), as conventionally proposed synthetic methods have inevitably resulted in a polygonal shaped, non-ideal Au nanosphere. Here, mono-crystalline, ultra-smooth, and highly spherical AuNPs of 40-100 nm were prepared by the procedure reported in our recent work (ACS Nano, 2013, 7, 11064). The extinction coefficients of the ideally spherical AuNPs of 40-100 nm were empirically extracted using the Beer-Lambert law, and were then compared with the theoretical limits obtained by the analytical and numerical methods. The obtained extinction coefficients of the ideally spherical AuNPs herein agree much more closely with the theoretical limits, compared with those of the faceted or polygonal shaped AuNPs. In addition, in order to further elucidate the importance of being spherical, we systematically compared our ideally spherical AuNPs with the polygonal counterparts; effectively addressing the role of the surface morphology on the spectral responses in both theoretical and experimental manners.

Intrasubject Predictions of Vocational Preference: Convergent Validation via the Decision Theoretic Paradigm.

ERIC Educational Resources Information Center

Monahan, Carlyn J.; Muchinsky, Paul M.

1985-01-01

The degree of convergent validity among four methods of identifying vocational preferences is assessed via the decision theoretic paradigm. Vocational preferences identified by Holland's Vocational Preference Inventory (VPI), a rating procedure, and ranking were compared with preferences identified from a policy-capturing model developed from an…

Using the TAT to Assess the Relation Between Gender Identity and the Use of Defense Mechanisms.

PubMed

Cramer, Phebe

2017-01-01

The purpose of this study is to explore whether 2 different dimensions of personality, when assessed at an implicit level with the Thematic Apperception Test (TAT; Murray, 1943 ) will show a theoretically meaningful coherence not demonstrated when 1 is assessed at an implicit level and the other at an explicit level. Gender identity and defense mechanisms were assessed implicitly using the TAT. Gender identity was compared with a self-report measure of gender-related attributes assessed at the explicit level. The results showed a theoretically meaningful coherence when different dispositions were assessed at the same level, but a lack of agreement when similar dispositions were assessed at different levels. The study is based on a secondary analysis of data from 2 previously published papers (Cramer, 1998 ; Cramer & Westergren, 1999 ).

Dynamic properties of ionospheric plasma turbulence driven by high-power high-frequency radiowaves

NASA Astrophysics Data System (ADS)

Grach, S. M.; Sergeev, E. N.; Mishin, E. V.; Shindin, A. V.

2016-11-01

A review is given of the current state-of-the-art of experimental studies and the theoretical understanding of nonlinear phenomena that occur in the ionospheric F-layer irradiated by high-power high-frequency ground-based transmitters. The main focus is on the dynamic features of high-frequency turbulence (plasma waves) and low-frequency turbulence (density irregularities of various scales) that have been studied in experiments at the Sura and HAARP heating facilities operated in temporal and frequency regimes specially designed with consideration of the characteristic properties of nonlinear processes in the perturbed ionosphere using modern radio receivers and optical instruments. Experimental results are compared with theoretical turbulence models for a magnetized collisional plasma in a high-frequency electromagnetic field, allowing the identification of the processes responsible for the observed features of artificial ionospheric turbulence.

A theoretical study of the dissociative recombination of SH+ with electrons through the 2Π states of SH.

PubMed

Kashinski, D O; Talbi, D; Hickman, A P; Di Nallo, O E; Colboc, F; Chakrabarti, K; Schneider, I F; Mezei, J Zs

2017-05-28

A quantitative theoretical study of the dissociative recombination of SH + with electrons has been carried out. Multireference, configuration interaction calculations were used to determine accurate potential energy curves for SH + and SH. The block diagonalization method was used to disentangle strongly interacting SH valence and Rydberg states and to construct a diabatic Hamiltonian whose diagonal matrix elements provide the diabatic potential energy curves. The off-diagonal elements are related to the electronic valence-Rydberg couplings. Cross sections and rate coefficients for the dissociative recombination reaction were calculated with a stepwise version of the multichannel quantum defect theory, using the molecular data provided by the block diagonalization method. The calculated rates are compared with the most recent measurements performed on the ion Test Storage Ring (TSR) in Heidelberg, Germany.

Microwave Discharges

NASA Astrophysics Data System (ADS)

Marec, J.; Bloyet, E.; Chaker, M.; Leprince, P.; Nghiem, P.

Microwave discharges first appeared as unwanted and disturbing effects. However, beginning about the end of World War II, Professors Allis and Brown at the Massachusetts Institute of Technology started to investigate the physics of these discharges. During the next few years, many experimental and theoretical studies were undertaken. However, in the early 60's and for about 15 years, there were few studies of such discharges because of the theoretical difficulties encountered. Effectively, the impossibility of modeling microwave discharges prevented a good understanding of their behavior, and their future use did not appear promising. Recently there has been new interest in these discharges. The plasmas produced by microwave discharges find applications in areas such as: 1) spectroscopy (because of their low contamination), and 2) plasma chemistry. Another advantage of these discharges as compared to d.c. discharges is their ease of operation.

Toward a domain theory in English as a second language.

PubMed

Strong-Krause, Diane

2009-01-01

This paper demonstrates how domain theory development is enhanced by using both theoretical data and empirical data. The study explored the domain of speaking English as a second language (ESL) comparing hypothetical data on speaking tasks provided by an experienced teacher and by a certified ACTFL oral proficiency interview rater with observed data from scores on a computer-delivered speaking exam. While the hypothetical data and observed data showed similar patterns in task difficulty in general, some tasks were identified as being much easier or harder than expected. These differences raise questions not only about test task design but also about the theoretical underpinnings of the domain. The results of the study suggest that this approach, where theory and data are examined together, will improve test design as well as benefit domain theory development.

Electronic structure of free and doped actinides: N and Z dependences of energy levels and electronic structure parameters

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

Kulagin, N.

2005-02-15

Theoretical study of electronic structure of antinide ions and its dependence on N and Z are presented in this paper. The main 5f{sup N} and excited 5f{sup N}n'l'{sup N'} configurations of actinides have been studied using Hartree-Fock-Pauli approximation. Results of calculations of radial integrals and the energy of X-ray lines for all 5f ions with electronic state AC{sup +1}-AC{sup +4} show approximate dependence on N and Z. A square of N and cubic of Z are ewalized for the primary electronic parameters of the actinides. Theoretical values of radial integrals for free actinides and for ions in a cluster AC{supmore » +n}:[L]{sub k} are compared, too.« less

Position resolution simulations for the inverted-coaxial germanium detector, SIGMA

NASA Astrophysics Data System (ADS)

Wright, J. P.; Harkness-Brennan, L. J.; Boston, A. J.; Judson, D. S.; Labiche, M.; Nolan, P. J.; Page, R. D.; Pearce, F.; Radford, D. C.; Simpson, J.; Unsworth, C.

2018-06-01

The SIGMA Germanium detector has the potential to revolutionise γ-ray spectroscopy, providing superior energy and position resolving capabilities compared with current large volume state-of-the-art Germanium detectors. The theoretical position resolution of the detector as a function of γ-ray interaction position has been studied using simulated detector signals. A study of the effects of RMS noise at various energies has been presented with the position resolution ranging from 0.33 mm FWHM at Eγ = 1 MeV, to 0.41 mm at Eγ = 150 keV. An additional investigation into the effects pulse alignment have on pulse shape analysis and in turn, position resolution has been performed. The theoretical performance of SIGMA operating in an experimental setting is presented for use as a standalone detector and as part of an ancillary system.

Encountering Culture through Gender Norms in International Education: The Case of Volunteers in Ecuador

ERIC Educational Resources Information Center

McGivern, Martha

2012-01-01

Demonstrating how international education programs can be used to study theoretical issues relevant to comparative education, this article reports on a scholarly analysis of 83 handover letters written by US participants in a volunteer program in Ecuador to their incoming counterparts between 2006 and 2010. It applies Swidler's notion of…

Rotordynamic Behavior Of Sawtooth-Pattern Damping Seals

NASA Technical Reports Server (NTRS)

Nolan, Steven A.

1992-01-01

Report describes comparative experimental and theoretical study of rotordynamics of several different annular liquid pump seals. Introduces damping seals of new type in which inner surfaces of stators have saw-tooth-cross-section axial grooves interrupted at regular axial intervals by circumferential dams. Teeth of sawtooth patterns directed against rotations in attempt to reduce further asymptotic circumferential velocities of fluids.

Language Use and Ethnolinguistic Vitality of Turkish Compared with the Dutch in the Netherlands

ERIC Educational Resources Information Center

Yagmur, Kutlay

2009-01-01

The focus of this paper is on the relationships between Turkish speakers' ethnolinguistic vitality (EV) perceptions and their language maintenance (LM), language use, and choice patterns. The theoretical framework of the study is based on Giles, Bourhis, and Taylor's (1977) EV theory. In line with the model, a subjective EV vitality questionnaire,…

Relations between Technology, Parent Education, Self-Confidence, and Academic Aspiration of Hispanic Immigrant Students

ERIC Educational Resources Information Center

Park, Haeseong; Lawson, Daniel; Williams, Helen Easterling

2012-01-01

The purpose of this project is to test a theoretical model explaining the relationship between technology use, parent educational background, academic aspiration, and self-confidence as predictors of mathematics achievement across three immigrant groups. This study utilized data from the TIMSS 2007. To compare the effect size of technology use,…

Birds Do It, Bees Do It: Evolution and the Comparative Psychology of Mate Choice

ERIC Educational Resources Information Center

Boothroyd, Lynda G.; McLaughlin, Edward

2011-01-01

The primary theoretical framework for the study of human physical attraction is currently Darwinian sexual selection. Not only has this perspective enabled the discovery of what appear to be strong universals in human mate choice but it has also facilitated our understanding of systematic variation in preferences both between and within…

A Grounded Theory of Behavior Management Strategy Selection, Implementation, and Perceived Effectiveness Reported by First-Year Elementary Teachers

ERIC Educational Resources Information Center

Smart, Julie B.; Igo, L. Brent

2010-01-01

In this grounded theory study, 19 teachers were interviewed and then, in constant comparative fashion, the interview data were analyzed. The theoretical model that emerged from the data describes novice teachers' tendencies to select and implement differing strategies related to the severity of student behavior. When confronting mild student…

Poverty Is Not a Human Characteristic: A Retrospective Study of Comprehending and Educating Impoverished Children

ERIC Educational Resources Information Center

Holmlund, Kerstin

2012-01-01

This article describes and compares the differences between a feature-oriented understanding and a relational understanding of a child's behavior and the different ways of educating children which these two empirical and theoretical perspectives offer. The feature-oriented perspective focuses on the nature and character of impoverished children as…

Student Peer Review: Enhancing Formative Feedback with a Rebuttal

ERIC Educational Resources Information Center

Harland, Tony; Wald, Navé; Randhawa, Haseeb

2017-01-01

This study examines the use of peer review in an undergraduate ecology programme, in which students write a research proposal as a grant application, prior to carrying out the research project. Using a theoretical feedback model, we compared teacher and student peer reviews in a double blind exercise, and show how students responded to feedback…

Students' Use of Evaluative Constructivism: Comparative Degrees of Intentional Learning

ERIC Educational Resources Information Center

Conner, Lindsey Norma

2014-01-01

"Evaluative constructivism" is used to describe how students derived learning intentions and made choices about what they would do during a unit of work in a final-year high school biology class, as they conducted an inquiry into the social and ethical issues associated with cancer. The context of the study, theoretical background and…

The Nature of Trauma Memories in Acute Stress Disorder in Children and Adolescents

ERIC Educational Resources Information Center

Salmond, C. H.; Meiser-Stedman, R.; Glucksman, E.; Thompson, P.; Dalgleish, T.; Smith, P.

2011-01-01

Background: There is increasing theoretical, clinical and research evidence for the role of trauma memory in the aetiology of acute pathological stress responses in adults. However, research into the phenomenology of trauma memories in young people is currently scarce. Methods: This study compared the nature of trauma narratives to narratives of…

Latino Familial Childhood Health Socialization: Theoretical and Applied Issues.

ERIC Educational Resources Information Center

Vilchez, Katherine A.; Tinsley, Barbara J.

In an effort to compare the socialization of Latino and White children with regard to health, a study was undertaken of 94 Latino and White mothers, 75 Latino and White fathers, and their fourth-grade children attending Catholic schools in a mid-sized west coast city. A questionnaire was administered to the children, assessing their locus of…

Comparison of theoretical and observed pressure profiles in geothermal wells

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

Marquez M, R.

Two-phase water-steam flow conditions in geothermal wells are studied aimed at predicting pressure drops in these wells. Five prediction methods were selected to be analyzed and compared with each other and with actual pressure measurements. These five correlations were tested on five wells: three in New Zealand, one in Mexico, and one in the Philippines.

Factors That Influence the Diffusion Process of Mobile Devices in Higher Education in Botswana and Namibia

ERIC Educational Resources Information Center

Asino, Tutaleni I.

2015-01-01

This comparative study uses the Diffusion of Innovation (DoI) theoretical framework to explore factors that influence diffusion of mobile devices in higher education in Botswana and Namibia. The five attributes (Relative Avantage, Compatability, Complexity, Trialability, and Observability) of the persuasion stage, which have been found in previous…

The Relationship Between Postsecondary Education and Skill: Comparing Credentialism with Human Capital Theory

ERIC Educational Resources Information Center

Walters, David

2004-01-01

This paper assesses the importance of the credential requirements used by employers to attract graduates who will use their education on the job. The framework of this study is embedded within the theoretical debates between proponents of the credentialist and human capital theories of education. Past research related to these debates has focused…

What Is so Special about Male Adolescent Sexual Offending? A Review and Test of Explanations through Meta-Analysis

ERIC Educational Resources Information Center

Seto, Michael C.; Lalumiere, Martin L.

2010-01-01

We tested special and general explanations of male adolescent sexual offending by conducting a meta-analysis of 59 independent studies comparing male adolescent sex offenders (n = 3,855) with male adolescent non-sex offenders (n = 13,393) on theoretically derived variables reflecting general delinquency risk factors (antisocial tendencies),…

Advance to and Persistence in Graduate School: Identifying the Influential Factors and Major-Based Differences

ERIC Educational Resources Information Center

Xu, Yonghong Jade

2014-01-01

Structured within an expanded econometric theoretical framework, this study uses national data sources to identify the critical factors that influence college graduates' advance to and persistence in graduate education and to compare the systematic differences between students in the STEM and non-STEM majors. The findings indicate that there is a…

Interaction of Simple Ions with Water: Theoretical Models for the Study of Ion Hydration

ERIC Educational Resources Information Center

Gancheff, Jorge S.; Kremer, Carlos; Ventura, Oscar N.

2009-01-01

A computational experiment aimed to create and systematically analyze models of simple cation hydrates is presented. The changes in the structure (bond distances and angles) and the electronic density distribution of the solvent and the thermodynamic parameters of the hydration process are calculated and compared with the experimental data. The…

Being Nontraditional and Learning Online: Assessing the Psychosocial Learning Environments, Self-Efficacy, and Affective Outcomes among College Student Groups

ERIC Educational Resources Information Center

Ashford, Roslyn La'Toya

2014-01-01

The study compared traditional and nontraditional students' attitudes about the psychosocial learning environment and their influence on self-efficacy, enjoyment of online learning, and student satisfaction by using Moos' (1979) Model of Environmental and Personal Variables and the three dimensions of social climate as its theoretical framework.…

The Impact of Drivers' Race, Gender, and Age during Traffic Stops: Assessing Interaction Terms and the Social Conditioning Model

ERIC Educational Resources Information Center

Tillyer, Rob; Engel, Robin S.

2013-01-01

Recent research has demonstrated that minority drivers receive disparate traffic stop outcomes compared with similarly situated White drivers. This research, however, is often not grounded within a theoretical framework and fails to examine specific combinations of driver demographics. This study addresses those shortcomings by examining research…

Liquid-Vapor Coexistence at a Mesoporous Substrate

NASA Astrophysics Data System (ADS)

Kityk, A. V.; Hofmann, T.; Knorr, K.

2008-01-01

The condensation of hexane vapor onto a mesoporous Si substrate with a pore radius of 3.5 nm has been studied by means of volumetry and ellipsometry. The filling fraction of the pores and the coverage of the substrate have been determined. The coverage of the regime after the completion of capillary condensation has been compared to recent theoretical work.

Dilemma of Access and Provision of Quality Basic Education in Central Region, Ghana

ERIC Educational Resources Information Center

Amakyi, Michael; Ampah-Mensah, Alfred

2016-01-01

A survey research was conducted to find out if reported improvements in access to education in Ghana are reflected in comparable improvements in delivery of quality education. The study examined theoretical constructs on adequacy and quality assurance in education to ascertain the state of quality provision in education, and whether there is a…

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

Site-specific equilibrium isotopic fractionation of oxygen, carbon and calcium in apatite

NASA Astrophysics Data System (ADS)

Aufort, Julie; Ségalen, Loïc; Gervais, Christel; Paulatto, Lorenzo; Blanchard, Marc; Balan, Etienne

2017-12-01

The stable isotope composition of biogenic apatite is an important geochemical marker that can record environmental parameters and is widely used to infer past climates, biomineralization processes, dietary preferences and habitat of vertebrates. In this study, theoretical equilibrium isotopic fractionation of oxygen, carbon and calcium in hydroxyapatite and carbonate-bearing hydroxyapatite is investigated using first-principles methods based on density-functional theory and compared to the theoretical isotopic fractionation properties of calcite, CO2 and H2O. Considering the variability of apatite crystal-chemistry, special attention is given to specific contributions of crystal sites to isotopic fractionation. Significant internal fractionation is calculated for oxygen and carbon isotopes in CO3 between the different structural sites occupied by carbonate groups in apatite (typically 7‰ for both 18O/16O and 13C/12C fractionation at 37 °C). Compared with calcite-water oxygen isotope fractionation, occurrence of A-type substitution in apatite structure, in addition to the main B-type substitution, could explain the larger temperature dependence of oxygen isotope fractionation measured at low temperature between carbonate in apatite and water. Theoretical internal fractionation of oxygen isotopes between carbonate and phosphate in B-type carbonated apatite (∼8‰ at 37 °C) is consistent with experimental values obtained from modern and well-preserved fossil bio-apatites. Concerning calcium, theoretical results suggest a small fractionation between apatite and calcite (-0.17‰ at 37 °C). Internal fractionation reaching 0.8‰ at 37 °C occurs between the two Ca sites in hydroxyapatite. Furthermore, the Ca isotopic fractionation properties of apatite are affected by the occurrence of carbonate groups, which could contribute to the variability observed on natural samples. Owing to the complexity of apatite crystal-chemistry and in light of the theoretical results, measurements of site-specific isotopic fractionation properties could improve our understanding and the interpretation of isotopic records in apatites.

Mass Media and Socialization: Theoretic Approaches.

ERIC Educational Resources Information Center

Gordon, Thomas F.

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

Validity of Willingness to Pay Measures under Preference Uncertainty.

PubMed

Braun, Carola; Rehdanz, Katrin; Schmidt, Ulrich

2016-01-01

Recent studies in the marketing literature developed a new method for eliciting willingness to pay (WTP) with an open-ended elicitation format: the Range-WTP method. In contrast to the traditional approach of eliciting WTP as a single value (Point-WTP), Range-WTP explicitly allows for preference uncertainty in responses. The aim of this paper is to apply Range-WTP to the domain of contingent valuation and to test for its theoretical validity and robustness in comparison to the Point-WTP. Using data from two novel large-scale surveys on the perception of solar radiation management (SRM), a little-known technique for counteracting climate change, we compare the performance of both methods in the field. In addition to the theoretical validity (i.e. the degree to which WTP values are consistent with theoretical expectations), we analyse the test-retest reliability and stability of our results over time. Our evidence suggests that the Range-WTP method clearly outperforms the Point-WTP method.

Charge exchange collisions of slow C6 + with atomic and molecular H

NASA Astrophysics Data System (ADS)

Saha, Bidhan C.; Guevara, Nicolais L.; Sabin, John R.; Deumens, Erik; Öhrn, Yngve

2016-04-01

Charge exchange in collisions of C6+ ions with H and H2 is investigated theoretically at projectile energies 0.1 < E < 10 keV/amu, using electron nuclear dynamics (END) - a semi-classical approximation which not only includes electron translation factors for avoiding spurious couplings but also employs full dynamical trajectories to treat nuclear motions. Both the total and partial cross sections are reported for the collision of C6+ ions with atomic and molecular hydrogen. A comparison with other theoretical and experimental results shows, in general good agreement except at very low energy, considered here. For H2, the one- and two-electron charge exchange cross sections are calculated and compared with other theoretical and experimental results. Small but non-negligible isotope effects are found at the lowest energy studied in the charge transfer of C6+ with H. In low energy region, it is observed that H2 has larger isotope effects than H atom due to the polarizability effect which is larger than the mass effect.

Bias magnetic field and test period dependences of direct and converse magnetoelectric hysteresis of tri-layered magnetoelectric composite

NASA Astrophysics Data System (ADS)

Zhou, Yun; Li, Xiao-Hong; Wang, Jian-Feng; Zhou, Hao-Miao; Cao, Dan; Jiao, Zhi-Wei; Xu, Long; Li, Qi-Hao

2018-04-01

The direct and converse magnetoelectric hysteresis behavior for a tri-layered composite has been comparatively investigated and significant similarities have been observed. The results show that both the direct and converse magnetoelectric hysteresis is deeply affected by the bias magnetic field and test period. The test time hysteresis caused by a fast varying bias magnetic field can be reduced by prolonging the test period. The observed coercive field, remanence, and ratio of remanence of the direct and converse magnetoelectric effects with the test period obey an exponential decay law. A hysteretic nonlinear magnetoelectric theoretical model for the symmetrical tri-layered structure has been proposed based on a nonlinear constitutive model and pinning effect. The numerical calculation shows that the theoretical results are in good agreement with the experimental results. These findings not only provide insight into the examination and practical applications of magnetoelectric materials, but also propose a theoretical frame for studying the hysteretic characteristics of the magnetoelectric effect.

APG: an Active Protein-Gene network model to quantify regulatory signals in complex biological systems.

PubMed

Wang, Jiguang; Sun, Yidan; Zheng, Si; Zhang, Xiang-Sun; Zhou, Huarong; Chen, Luonan

2013-01-01

Synergistic interactions among transcription factors (TFs) and their cofactors collectively determine gene expression in complex biological systems. In this work, we develop a novel graphical model, called Active Protein-Gene (APG) network model, to quantify regulatory signals of transcription in complex biomolecular networks through integrating both TF upstream-regulation and downstream-regulation high-throughput data. Firstly, we theoretically and computationally demonstrate the effectiveness of APG by comparing with the traditional strategy based only on TF downstream-regulation information. We then apply this model to study spontaneous type 2 diabetic Goto-Kakizaki (GK) and Wistar control rats. Our biological experiments validate the theoretical results. In particular, SP1 is found to be a hidden TF with changed regulatory activity, and the loss of SP1 activity contributes to the increased glucose production during diabetes development. APG model provides theoretical basis to quantitatively elucidate transcriptional regulation by modelling TF combinatorial interactions and exploiting multilevel high-throughput information.

APG: an Active Protein-Gene Network Model to Quantify Regulatory Signals in Complex Biological Systems

PubMed Central

Wang, Jiguang; Sun, Yidan; Zheng, Si; Zhang, Xiang-Sun; Zhou, Huarong; Chen, Luonan

2013-01-01

Synergistic interactions among transcription factors (TFs) and their cofactors collectively determine gene expression in complex biological systems. In this work, we develop a novel graphical model, called Active Protein-Gene (APG) network model, to quantify regulatory signals of transcription in complex biomolecular networks through integrating both TF upstream-regulation and downstream-regulation high-throughput data. Firstly, we theoretically and computationally demonstrate the effectiveness of APG by comparing with the traditional strategy based only on TF downstream-regulation information. We then apply this model to study spontaneous type 2 diabetic Goto-Kakizaki (GK) and Wistar control rats. Our biological experiments validate the theoretical results. In particular, SP1 is found to be a hidden TF with changed regulatory activity, and the loss of SP1 activity contributes to the increased glucose production during diabetes development. APG model provides theoretical basis to quantitatively elucidate transcriptional regulation by modelling TF combinatorial interactions and exploiting multilevel high-throughput information. PMID:23346354

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

NASA Astrophysics Data System (ADS)

Sayin, Koray; Karakaş, Duran

2015-06-01

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

Constraints on the gluon PDF from top quark pair production at hadron colliders

NASA Astrophysics Data System (ADS)

Czakon, Michal; Mangano, Michelangelo L.; Mitov, Alexander; Rojo, Juan

2013-07-01

Using the recently derived NNLO cross sections [1], we provide NNLO+NNLL theoretical predictions for top quark pair production based on all the available NNLO PDF sets, and compare them with the most precise LHC and Tevatron data. In this comparison we study in detail the PDF uncertainty and the scale, m t and α s dependence of the theoretical predictions for each PDF set. Next, we observe that top quark pair production provides a powerful direct constraint on the gluon PDF at large x, and include Tevatron and LHC top pair data consistently into a global NNLO PDF fit. We then explore the phenomenological consequences of the reduced gluon PDF uncertainties, by showing how they can improve predictions for Beyond the Standard Model processes at the LHC. Finally, we update to full NNLO+NNLL the theoretical predictions for the ratio of top quark cross sections between different LHC center of mass energies, as well as the cross sections for hypothetical heavy fourth-generation quark production at the LHC.

Evaluation of microcrack thermal shock damage in ceramics: Modeling and experiment

NASA Technical Reports Server (NTRS)

Chu, Y. C.; Hefetz, M.; Rokhlin, S. I.

1992-01-01

In this paper we present an experimental and theoretical study of the effect of microcrack damage on ceramic properties. For the experimental investigation, ceramic samples of aluminum oxide and reaction bonded silicon nitride (RBSN) are used. Thermal shock treatment from different temperatures up to 1000 C is applied to produce the microcracks. Both surface and bulk ultrasonic wave methods are used to correlate the change of elastic constants to microstructural degradation and to determine the change in elastic anisotropy induced by microcrack damage. For the theoretical investigation, damage mechanics, which relates microstructural damage to material service life and mechanical failure, is used. The change in elastic properties due to microcrack damage calculated from the theoretical model is compared with the experimental results for determination of the applicability of damage theory. It is shown that two independent experimental methods (bulk wave and surface wave) give the same results for shear moduli of damaged ceramics. The experimental results aagree reasonably well with the moduli predicted from the cracked solid model.

Impact of stoichiometry and disorder on the electronic structure of the PbBi2Te4 -xSex topological insulator

NASA Astrophysics Data System (ADS)

Shvets, I. A.; Klimovskikh, I. I.; Aliev, Z. S.; Babanly, M. B.; Sánchez-Barriga, J.; Krivenkov, M.; Shikin, A. M.; Chulkov, E. V.

2017-12-01

Detailed comparative theoretical and experimental study of electronic properties and spin structure was carried out for a series of Pb-based quaternary compounds PbBi2Te4 -xSex . For all values of x , these compounds are theoretically predicted to be topological insulators, possessing at high Se content a remarkably large band gap and a Dirac point isolated from bulk states. Using spin- and angle-resolved photoemission spectroscopy, it was shown that the PbBi2Te2Se2 and PbBi2Te1.4Se2.6 compounds are characterized by well-defined spin-polarized topological surface state in the bulk gap. To define the probable distribution of atoms over the atomic sites for these samples, we performed ab initio calculations in ordered and disordered configurations of the unit cell. We found that theoretical calculations better reproduce photoemission data when Te atoms are placed in the outermost layers of the septuple layer block.

From geometry to algebra and vice versa: Realistic mathematics education principles for analyzing geometry tasks

NASA Astrophysics Data System (ADS)

Jupri, Al

2017-04-01

In this article we address how Realistic Mathematics Education (RME) principles, including the intertwinement and the reality principles, are used to analyze geometry tasks. To do so, we carried out three phases of a small-scale study. First we analyzed four geometry problems - considered as tasks inviting the use of problem solving and reasoning skills - theoretically in the light of the RME principles. Second, we tested two problems to 31 undergraduate students of mathematics education program and other two problems to 16 master students of primary mathematics education program. Finally, we analyzed student written work and compared these empirical to the theoretical results. We found that there are discrepancies between what we expected theoretically and what occurred empirically in terms of mathematization and of intertwinement of mathematical concepts from geometry to algebra and vice versa. We conclude that the RME principles provide a fruitful framework for analyzing geometry tasks that, for instance, are intended for assessing student problem solving and reasoning skills.

Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations.

PubMed

Sert, Yusuf; Çırak, Çağrı; Ucun, Fatih

2013-04-15

In the present study, the experimental and theoretical harmonic and anharmonic vibrational frequencies of 4-chloro-3-nitrobenzonitrile were investigated. The experimental FT-IR (400-4000 cm(-1)) and μ-Raman spectra (100-4000 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF), density functional B3LYP and M06-2X methods with 6-311++G(d,p) basis set by Gaussian 09 W program, for the first time. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental data, and they were seen to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found. Copyright © 2013 Elsevier B.V. All rights reserved.

Validity of Willingness to Pay Measures under Preference Uncertainty

PubMed Central

Braun, Carola; Rehdanz, Katrin; Schmidt, Ulrich

2016-01-01

Recent studies in the marketing literature developed a new method for eliciting willingness to pay (WTP) with an open-ended elicitation format: the Range-WTP method. In contrast to the traditional approach of eliciting WTP as a single value (Point-WTP), Range-WTP explicitly allows for preference uncertainty in responses. The aim of this paper is to apply Range-WTP to the domain of contingent valuation and to test for its theoretical validity and robustness in comparison to the Point-WTP. Using data from two novel large-scale surveys on the perception of solar radiation management (SRM), a little-known technique for counteracting climate change, we compare the performance of both methods in the field. In addition to the theoretical validity (i.e. the degree to which WTP values are consistent with theoretical expectations), we analyse the test-retest reliability and stability of our results over time. Our evidence suggests that the Range-WTP method clearly outperforms the Point-WTP method. PMID:27096163