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Sample records for theoretical study based

  1. Substituent effif ects on hydrogen bonding in Watson-Crick base pairs. A theoretical study

    NARCIS (Netherlands)

    Fonseca Guerra, C.; van der Wijst, T.; Bickelhaupt, F.M.

    2005-01-01

    We have theoretically analyzed Watson-Crick AT and GC base pairs in which purine C8 and/or pyrimidine C6 positions carry a substituent X = H, F, Cl or Br, using the generalized gradient approximation (GGA) of density functional theory at BP86/TZ2P. The purpose is to study the effects on structure

  2. Impact of implant support on mandibular free-end base removable partial denture: theoretical study.

    Science.gov (United States)

    Oh, Won-suk; Oh, Tae-Ju; Park, Ju-mi

    2016-02-01

    This study investigated the impact of implant support on the development of shear force and bending moment in mandibular free-end base removable partial dentures (RPDs). Three theoretical test models of unilateral mandibular free-end base RPDs were constructed to represent the base of tooth replacement, as follows: Model 1: first and second molars (M1 and M2); Model 2: second premolar (P2), M1, and M2; and Model 3: first premolar (P1), P2, M1, and M2. The implant support located either at M1 or M2 sites. The occlusal loading was concentrated at each replacement tooth to calculate the stress resultants developed in the RPD models using the free-body diagrams of shear force and bending moment. There was a trend of reduction in the peak shear force and bending moment when the base was supported by implant. However, the degree of reduction varied with the location of implant support. The moment reduced by 76% in Model 1, 58% in Model 2, and 42% in Model 3, when the implant location shifted from M1 to M2 sites. The shear forces and bending moments subjected to mandibular free-end base RPDs were found to decrease with the addition of implant support. However, the impact of implant support varied with the location of implant in this theoretical study. © 2014 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  3. [Nursing practice based on theoretical models: a qualitative study of nurses' perception].

    Science.gov (United States)

    Amaducci, Giovanna; Iemmi, Marina; Prandi, Marzia; Saffioti, Angelina; Carpanoni, Marika; Mecugni, Daniela

    2013-01-01

    Many faculty argue that theory and theorizing are closely related to the clinical practice, that the disciplinary knowledge grows, more relevantly, from the specific care context in which it takes place and, moreover, that knowledge does not proceed only by the application of general principles of the grand theories to specific cases. Every nurse, in fact, have  a mental model, of what may or may not be aware, that motivate and substantiate every action and choice of career. The study describes what the nursing theoretical model is; the mental model and the tacit  knowledge underlying it. It identifies the explicit theoretical model of the professional group that rapresents nursing partecipants, aspects of continuity with the theoretical model proposed by this degree course in Nursing.. Methods Four focus groups were made which were attended by a total of 22 nurses, rapresentatives of almost every Unit of Reggio Emilia Hospital's. We argue that the theoretical nursing model of each professional group is the result of tacit knowledge, which help to define the personal mental model, and the theoretical model, which explicitly underlying theoretical content learned applied consciously and reverted to / from nursing practice. Reasoning on the use of theory in practice has allowed us to give visibility to a theoretical model explicitly nursing authentically oriented to the needs of the person, in all its complexity in specific contexts.

  4. Study on the Theoretical Foundation of Business English Curriculum Design Based on ESP and Needs Analysis

    Science.gov (United States)

    Zhu, Wenzhong; Liu, Dan

    2014-01-01

    Based on a review of the literature on ESP and needs analysis, this paper is intended to offer some theoretical supports and inspirations for BE instructors to develop BE curricula for business contexts. It discusses how the theory of need analysis can be used in Business English curriculum design, and proposes some principles of BE curriculum…

  5. Experimental, Theoretical and Computational Studies of Plasma-Based Concepts for Future High Energy Accelerators

    Energy Technology Data Exchange (ETDEWEB)

    Joshi, Chan [Univ. of California, Los Angeles, CA (United States); Mori, W. [Univ. of California, Los Angeles, CA (United States)

    2013-10-21

    This is the final report on the DOE grant number DE-FG02-92ER40727 titled, “Experimental, Theoretical and Computational Studies of Plasma-Based Concepts for Future High Energy Accelerators.” During this grant period the UCLA program on Advanced Plasma Based Accelerators, headed by Professor C. Joshi has made many key scientific advances and trained a generation of students, many of whom have stayed in this research field and even started research programs of their own. In this final report however, we will focus on the last three years of the grant and report on the scientific progress made in each of the four tasks listed under this grant. Four tasks are focused on: Plasma Wakefield Accelerator Research at FACET, SLAC National Accelerator Laboratory, In House Research at UCLA’s Neptune and 20 TW Laser Laboratories, Laser-Wakefield Acceleration (LWFA) in Self Guided Regime: Experiments at the Callisto Laser at LLNL, and Theory and Simulations. Major scientific results have been obtained in each of the four tasks described in this report. These have led to publications in the prestigious scientific journals, graduation and continued training of high quality Ph.D. level students and have kept the U.S. at the forefront of plasma-based accelerators research field.

  6. Theoretical Study of Wood Microwave Pretreatment in Rectangular Cavity for Fabricating Wood-Based Nanocomposites

    Directory of Open Access Journals (Sweden)

    Yongfeng Luo

    2014-01-01

    Full Text Available Modifying wood by high intensive microwave pretreatment method is widely researched for the fabrication of wood-based nanocomposites, but the temperature uniformity and energy efficiency of microwave pretreatment have not reached the ideal state. In this study, the pretreated wood in rectangular cavity by high intensive microwave is theoretically studied by the finite element method based on the Maxwell electromagnetic field equations and the heat and mass transfer theory. The results show that the temperature uniformity and energy efficiency are related to the microwave feeding modes. Compared with the single-port and the two-port feeding mode, the four-port feeding mode is the best case on temperature uniformity and energy efficiency. The optimized parameters of cavity to pretreatment wood are achieved, which are that the height of cavities is between 0.08 m and 0.11 m in the four-port feeding mode when the thickness of wood is 0.06 m.

  7. Theoretical studies of carbon-based nanostructured materials with applications in hydrogen storage

    Energy Technology Data Exchange (ETDEWEB)

    Kuc, Agnieszka

    2008-07-01

    The main goal of this work is to search for new stable porous carbon-based materials, which have the ability to accommodate and store hydrogen gas. Theoretical and experimental studies suggest a close relation between the nano-scale structure of the material and its storage capacity. In order to design materials with a high storage capacity, a compromise between the size and the shape of the nanopores must be considered. Therefore, a number of different carbon-based materials have been investigated: carbon foams, dislocated graphite, graphite intercalated by C60 molecules, and metal-organic frameworks. The structures of interest include experimentally well-known as well as hypothetical systems. The studies were focused on the determination of important properties and special features, which may result in high storage capacities. Although the variety of possible pure carbon structures and metal-organic frameworks is almost infinite, the materials described in this work possess the main structural characteristics, which are important for gas storage. (orig.)

  8. Emission energy of azole-based ionic iridium(III) complexes: a theoretical study.

    Science.gov (United States)

    Pla, Paula; Junquera-Hernández, José M; Bolink, Henk J; Ortí, Enrique

    2015-05-14

    A theoretical density functional theory study has been performed on different families of cationic cyclometallated Ir(III) complexes with the general formula [Ir(C^N)2(N^N)](+) and azole-based ligands. The goal was to investigate the effect that the number and position of the nitrogen atoms of the azole ring have on the electronic structure and emission wavelength of the complex. The increase in the number of nitrogen atoms changes the relative energy of the HOMO and LUMO levels and leads to a gradual shift in the emission wavelength that can be larger than 100 nm. The direction of the shift however depends on the ligand in which the azole ring is introduced. The emission shifts to bluer wavelengths when the azole forms part of the cyclometallating C^N ligands, whereas it shifts to the red when the 5-membered ring is incorporated into the ancillary N^N ligand. The position of the nitrogen atoms in the azole ring also plays an important role in determining the emission energy. Complexes with phenyl-azole C^N ligands bearing a nitrogen in the azole position to which the phenyl is linked show a markedly blue-shifted emission compared to complexes with the same number of nitrogen atoms in the azole ring and bearing a carbon atom in that position. Therefore, when comparing the emission properties of azole-based [Ir(C^N)2(N^N)](+) complexes, not only the number of nitrogen atoms of the azole but also their position in the ring and the ligand where the azole ring is incorporated should be taken into account.

  9. Solid-state stability studies of faropenem based on chromatography, spectroscopy and theoretical analysis.

    Science.gov (United States)

    Cielecka-Piontek, Judyta; Lewandowska, Kornelia; Barszcz, Bolesław; Czartek, Aleksandra

    2014-01-01

    The purpose of this study was to investigate the stability of faropenem in solid state. The kinetic and thermodynamic parameters of degradation of faropenem were studied using an RP-HPLC method while the changes of spectral properties were investigated using derivative UV and FT-IR. Quantum-chemical calculations, based on the density functional theory, were carried out to support the estimation of the intra-ring stresses of faropenem and for theoretical interpretation of the spectra. The degradation of faropenem was a first-order reaction depending on the substrate concentration at an increased relative humidity and in dry air. The dependence ln k = f(1/T) became the ln k = (2.03 ± 3.22) × 10(4)-(9761 ± 3052)(1/T) in dry air and ln k = (1.25 ± 0.22) × 10(5)-(9004 ± 3479)(1/T ) at 90.0% RH. The thermodynamic parameters Ea, ΔH(≠a), and ΔS(≠a) of the degradation of faropenem were calculated. The dependence ln k = f(RH%) assumed the form ln k = (7.58 ± 1.88) × 10(-2) (RH%) - (5.90 ± 3.90) × 10(-8). Stability studies of faropenem showed that the fusion of β-lactam and thiazolidine rings reduces the intra-ring stress, leading to a lower susceptibility to degradation in dry air and at increased RH.

  10. Theoretical and experimental study on FBG accelerometer based on multi-flexible hinge mechanism

    Science.gov (United States)

    Qiu, Lei; Liang, Lei; Li, Dongxu; Xu, Gang

    2017-11-01

    For vibration monitoring, the accelerometers with wider measuring range and greater sensitivity are required. In order to achieve the goal, a novel FBG accelerometer based on three mass blocks and four flexible hinges have been proposed. Then the mechanical model and dynamics equations, the resonant frequency, sensitivity and cross interferences have been investigated. It is observed that the theoretical and experimental data are consistent, the measuring range and the sensitivity of the proposed accelerometer are about 50-800 Hz and 29 pm/g, respectively.

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

    Science.gov (United States)

    Lüdecke, Daniel

    2014-10-01

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

  12. Theoretical studies of combustion dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Bowman, J.M. [Emory Univ., Atlanta, GA (United States)

    1993-12-01

    The basic objectives of this research program are to develop and apply theoretical techniques to fundamental dynamical processes of importance in gas-phase combustion. There are two major areas currently supported by this grant. One is reactive scattering of diatom-diatom systems, and the other is the dynamics of complex formation and decay based on L{sup 2} methods. In all of these studies, the authors focus on systems that are of interest experimentally, and for which potential energy surfaces based, at least in part, on ab initio calculations are available.

  13. Theoretical study of the noble metals on semiconductor surfaces and Ti-base shape memory alloys

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Yungui [Iowa State Univ., Ames, IA (United States)

    1994-07-27

    The electronic and structural properties of the (√3 x√3) R30° Ag/Si(111) and (√3 x √3) R30° Au/Si(111) surfaces are investigated using first principles total energy calculations. We have tested almost all experimentally proposed structural models for both surfaces and found the energetically most favorable model for each of them. The lowest energy model structure of the (√3 x √3) R30° Ag/Si(111) surface consists of a top layer of Ag atoms arranged as ``honeycomb-chained-trimers`` lying above a distorted ``missing top layer`` Si(111) substrate. The coverage of Ag is 1 monolayer (ML). We find that the honeycomb structure observed in STM images arise from the electronic charge densities of an empty surface band near the Fermi level. The electronic density of states of this model gives a ``pseudo-gap`` around the Fermi level, which is consistent with experimental results. The lowest energy model for the (√3 x √3) R30° Au/Si(111) surface is a conjugate honeycomb-chained-trimer (CHCT-1) configuration which consists of a top layer of trimers formed by 1 ML Au atoms lying above a ``missing top layer`` Si(111) substrate with a honeycomb-chained-trimer structure for its first layer. The structures of Au and Ag are in fact quite similar and belong to the same class of structural models. However, small variation in the structural details gives rise to quite different observed STM images, as revealed in the theoretical calculations. The electronic charge density from bands around the Fermi level for the (√3 x √3) R30°, Au/Si(111) surface also gives a good description of the images observed in STM experiments. First principles calculations are performed to study the electronic and structural properties of a series of Ti-base binary alloys TiFe, TiNi, TiPd, TiMo, and TiAu in the B2 structure.

  14. Theoretical study on the efficacy of the cold compressor based cryogenic cycles

    Science.gov (United States)

    Jadhav, Mohananand; Chakravarty, A.; Atrey, M. D.

    2017-02-01

    Cold compressor based cycles have emerged as practical necessity for sub 4.5K (sub atmospheric) large scale cryogenic systems as used in most modern high energy accelerators and tokamaks. The concept of cold compressor can be applied in a generalized way for even atmospheric (high pressure) cycles, if justified. A rise in temperature is exhibited at the exit of the cold compressor due to pressurization and the inefficiency involved in the process. This rise in temperature results in gain of sensible heat, and acts like a refrigeration load at that temperature. This loss can only be acceptable if other advantages of cold compressors are substantial. In the present work, it is tried to explore the possibility of using the emerged cold compressor technology for medium scale cryogenics. One of the objectives of the study is to develop a cold compressor based refrigeration cycle which can be implemented using the present infrastructure at Cryo-Technology Division, Bhabha Atomic Research Centre (BARC). In this endeavour, a cryogenic cycle analysis tool is developed and is validated against the process data available for 2K cryogenic plant at LHC. Three cold compressor based modifications are proposed to the presently installed modified Claude cycle based helium liquefier. These three cases are analysed and compared.

  15. Theoretical study of the adsorption of DNA bases on the acidic external surface of montmorillonite.

    Science.gov (United States)

    Mignon, Pierre; Sodupe, Mariona

    2012-01-14

    In the present study, DFT periodic plane wave calculations, at the PBE-D level of theory, were carried out to investigate the interaction of DNA nucleobases with acidic montmorillonite. The surface model was considered in its octahedral (Osub) and tetrahedral (Tsub) substituted forms, known to have different acidic properties. The adsorption of adenine, guanine and cytosine was considered in both orthogonal and coplanar orientations with the surface, interacting with the proton via a given heteroatom. In almost all considered cases, adsorption involved the spontaneous proton transfer to the nucleobase, with a more pronounced character in the Osub structures. The binding energy is about 10 kcal mol(-1) larger for Osub than for Tsub complexes mainly due to the larger acidity in Osub surfaces and due to the better stabilization by H-bond contacts between the negatively charged surface and the protonated base. The binding energy of coplanar orientations of the base is observed to be as large as the orthogonal ones due to a balance between electrostatic and dispersion contributions. Finally the binding of guanine and adenine on the acidic surface amounts to 50 kcal mol(-1) while that of cytosine rises to 44 kcal mol(-1).

  16. From zeolite nets to sp(3) carbon allotropes: a topology-based multiscale theoretical study.

    Science.gov (United States)

    Baburin, Igor A; Proserpio, Davide M; Saleev, Vladimir A; Shipilova, Alexandra V

    2015-01-14

    We present a comprehensive computational study of sp(3)-carbon allotropes based on the topologies proposed for zeolites. From ≈600,000 zeolite nets we identified six new allotropes, lying by at most 0.12 eV per atom above diamond. The analysis of cages in the allotropes has revealed close structural relations to diamond and lonsdaleite phases. Besides the energetic and mechanical stability of new allotropes, three of them show band gaps by ca. 1 eV larger than that of diamond, and therefore represent an interesting technological target as hard and transparent materials. A structural relation of new allotropes to continuous random networks is pointed out and possible engineering from diamond thin films and graphene is suggested.

  17. Theoretical study of solar combisystems based on bikini tanks and tank-in-tank stores

    DEFF Research Database (Denmark)

    Yazdanshenas, Eshagh; Furbo, Simon

    2012-01-01

    . Findings - Based on the calculations it is concluded that low flow solar combisystems based on bikini tanks are promising for low energy buildings, while solar combisystems based on tank-in-tank stores are attractive for the houses with medium heating demand and old houses with high heating demand...

  18. DNA bases assembled on the Au(110)/electrolyte interface: A combined experimental and theoretical study

    DEFF Research Database (Denmark)

    Salvatore, Princia; Nazmutdinov, Renat R.; Ulstrup, Jens

    2015-01-01

    , accompanied by a pair of strong voltammetry peaks in the double-layer region in acid solutions. Adsorption of the DNA bases gives featureless voltammograms with lower double-layer capacitance, suggesting that all the bases are chemisorbed on the Au(110) surface. Further investigation of the surface structures...... of the adlayers of the four DNA bases by EC-STM disclosed lifting of the Au(110) reconstruction, specific molecular packing in dense monolayers, and pH dependence of the A and G adsorption. DFT computations based on a cluster model for the Au(110) surface were performed to investigate the adsorption energy...... and geometry of the DNA bases in different adsorbate orientations. The optimized geometry is further used to compute models for STM images which are compared with the recorded STM images. This has provided insight into the physical nature of the adsorption. The specific orientations of A, C, G, and T on Au(110...

  19. Theoretical study of chitosan-graphene and other chitosan-based nanocomposites stability

    Directory of Open Access Journals (Sweden)

    Elena Kossovich

    2017-02-01

    Full Text Available Application of new smart materials in various areas including healthcare engineering and medicine became a very promising and urgent area of research. Chitosan has proved its uniqueness as a basis for multipurpose aims: wound dressing, tissue engineering, drug delivery, etc. Unfortunately, nowadays the smart materials are not being constructed fast enough due to complications connected with time and pricing costs of in vivo development with simultaneous constant control of desirable properties. In this paper, a simple approach is proposed for predictive, at the stage of very beginning, analysis of structure and stability of newly-developed materials, such as chitosan nanocomposites. This approach is based on molecular modeling methods, namely, on a new hybrid multiscale model of chitosan oligomers. This model has already proved its efficiency for evaluation of nanocomposites mechanical properties using only computer simulations and appropriate software. Applicability of such approach is shown here for four types of chitosan-based nanocomposites with different fillers—carbon nanotubes, graphene, graphene oxide and chitin nanoparticles. On using a simple method of predicting the stability of such composites, laws of interaction between the chitosan matrix and fillers are shown depending on the relative mass share of the fillers within the composite.

  20. Synthesis, characterization, tautomerism and theoretical study of some new Schiff base derivatives.

    Science.gov (United States)

    Türkoğlu, Gülşen; Berber, Halil; Dal, Hakan; Öğretir, Cemil

    2011-09-01

    New Schiff base derivatives were prepared by the condensation of 5-chloro and 5-bromo salicylaldehyde with bis(o-aminophenol)ethers. Five bis(o-nitrophenol)ether compounds were synthesized using some ditosylate, 1,3-dibromopropane and 1,4-dibromobuthane with o-nitrophenol. These compounds were reduced to bis(o-aminophenol)ethers. The products have been characterized by elemental analysis, FTIR, 1H, 13C NMR, HETCOR and HMBC spectroscopic techniques. The tautomerisms of all of the Schiff bases compounds were determined in DMSO, CHCl3, C2H5OH and C6H12 solvents and in both acidic and basic media using the UV-vis spectrophotometric method. The heat of formation (ΔHf), enthalpy (ΔH), entropy (ΔS), Gibbs free energy (ΔGf and ΔG), stable isomers, conformations and tautomers of the synthesized compounds are calculated using the MOPAC2009 (PM6) program. Copyright © 2011 Elsevier B.V. All rights reserved.

  1. Cooperative interaction of protonated hexamethylenetetramine with a hexaarylbenzene-based receptor: Experimental and theoretical study

    Science.gov (United States)

    Makrlík, Emanuel; Toman, Petr; Vaňura, Petr; Rathore, Rajendra

    2012-04-01

    From extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium HL(aq)+1·Cs(nb)⇄1·HL(nb)+Cs(aq) taking place in the two-phase water-nitrobenzene system (HL+ = protonated hexamethylenetetramine, 1 = hexaarylbenzene-based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (HL+, 1ṡCs+) = 0.5 ± 0.1. Further, the stability constant of the 1ṡHL+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C as log βnb (1ṡHL+) = 5.8 ± 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structures A and B of the 1ṡHL+ complex species, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting complex 1ṡHL+ having C3 symmetry, the cation HL+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom of the parent receptor 1 via cation-π interaction.

  2. Theoretical and methodological bases of studying the symbolization of social and political reality in transit societies

    Directory of Open Access Journals (Sweden)

    O. V. Slavina

    2014-10-01

    Full Text Available This article is an attempt to form a methodological foundation to explore the process of symbolic constructioning of reality in the political systems in a state of democratic transition. From the author’s point of view, such transit systems differ with the phenomenal features of transitional type of sign-symbolic context. There are the most significant of them: the confrontation of symbols of old and new, and the formation of public anxiety due to violation of the established values (significant symbols. The result of these processes is the emergence of the conditions for increasing capacity of perception of new symbols (re-symbolization, transmigration of symbolic forms, the appearance of spontaneous symbolic interactions in the community in the form of political protests, rallies, and panic. In this regard, it is necessary to understand the possibilities of the productive management of the collective consciousness in transit period to achieve mental solidarity of concrete society with democratic values. To perform this task, author develops the appropriate tools, which are based on the phenomenological theory, the Schutz’s theory of the constitution of the multiple realities, the philosophy of symbolic forms of E. Cassirer, the theory of social construction of P. Berger and T. Luckmann, as well as Lotman’s semiotic concept. It is concluded that in the collision of alternative symbolic projects of social order it is advisable to resort to controlled symbolization (the production of special symbolic codes of political legitimation. At the same time it is important to understand the mechanisms of auto- symbolization of the society (changing of mass consciousness by virtue of the progressive development of the political culture of people. Careless use of these technologies in the countries with non-consolidated democracy may become a factor of destabilization and formation of the conditions for authoritarian rollback.

  3. Theoretical study of thermally driven heat pumps based on double organic rankine cycle

    OpenAIRE

    Demierre, Jonathan; Favrat, Daniel

    2013-01-01

    Part of: Thermally driven heat pumps for heating and cooling. – Ed.: Annett Kühn – Berlin: Universitätsverlag der TU Berlin, 2013 ISBN 978-3-7983-2686-6 (print) ISBN 978-3-7983-2596-8 (online) urn:nbn:de:kobv:83-opus4-39458 [http://nbn-resolving.de/urn:nbn:de:kobv:83-opus4-39458] This study deals with a type of thermally driven heat pumps that consists of a reverse Rankine heat pump cycle, the compressor of which is driven by the turbine of a supercritical Organi...

  4. A theoretical study of molecular conduction. III. A nonequilibrium-Green's-function-based Hartree-Fock approach

    Science.gov (United States)

    Shimazaki, Tomomi; Xue, Yongqiang; Ratner, Mark A.; Yamashita, Koichi

    2006-03-01

    Many recent experimental and theoretical studies have paid attention to the conductivity of single molecule transport junctions, both because it is fundamentally important and because of its significance in the development of molecular-based electronics. In this paper, we discuss a nonequilibrium Green's function (NEGF)-based Hartree-Fock (HF) approach; the NEGF method can appropriately accommodate charge distributions in molecules connected to electrodes. In addition, we show that a NEGF-based density matrix can reduce to an ordinary HF density matrix for an isolated molecule if the molecule does not interact with electrodes. This feature of the NEGF-based density matrix also means that NEGF-based Mulliken charges can be reduced to ordinary Mulliken charges in those cases. Therefore, the NEGF-based HF approach can directly compare molecules that are connected to electrodes with isolated ones, and is useful in investigating complicated features of molecular conduction. We also calculated the transmission probability and conduction for benzenedithiol under finite electrode biases. The coupling between the electrodes and molecule causes electron transfer from the molecule to the electrodes, and the applied bias modifies this electron transfer. In addition, we found that the molecule responds capacitively to the applied bias, by shifting the molecular orbital energies.

  5. New thiocyanate potentiometric sensors based on sulfadimidine metal complexes: experimental and theoretical studies.

    Science.gov (United States)

    Shehab, Ola R; Mansour, Ahmed M

    2014-07-15

    Three sulfadimidine metal complexes (M=Fe(III), Cu(II), and Ag(I)) were prepared, characterized, and examined as neutral carriers for the determination of SCN(-) using modified carbon paste electrode. These sensors were successfully applied in the pure samples, and biological fluids. The electrode mechanism was investigated by UV-vis and FT IR. The experimental studies were complemented by quantum chemical calculations at DFT/B3LYP level of theory. The best performance was observed for Cu(II) electrode (C) containing 7.0% complex, 53.0% o-nitrophenyloctyl ether, 37.0% graphite and 3.0% cetylpyridinium chloride, and also for Fe(III)-electrode (A) having 6.0% complex, 52.0% o-nitro phenyloctyl ether, 40.5% graphite and 2.5% cetylpyridinium chloride. Copyright © 2014 Elsevier B.V. All rights reserved.

  6. Comparing strategies for controlling an African pest rodent: an empirically based theoretical study

    DEFF Research Database (Denmark)

    Stenseth, Nils Chr.; Leirs, Herwig; Mercelis, Saskia

    2001-01-01

    1. Small rodents in general and the multimammate rat Mastomys natalensis in particular cause major economic losses in Africa through damage to crops. Attempts to develop dynamic population models for this and other pest rodents are ongoing. Small rodents in general and the multimammate rat...... in particular cause major economic losses in Africa through damage to crops. Attempts to develop dynamic population models for this and other pest rodents are ongoing. 2. Demographic estimates from a capture-mark-recapture (CMR) study in Tanzania were used to parameterize a population model for this species....... This model incorporated three functional age categories (juveniles, subadults and adults) of both sexes and used density-dependent and density-independent factors, the latter represented by rainfall.3. The model was used to analyse the effect of rodent control on the population dynamics and resulting number...

  7. Theoretical study on the encapsulation of Pd3-based transition metal clusters inside boron nitride nanotubes.

    Science.gov (United States)

    Wang, Qing; Liu, Yue-jie; Zhao, Jing-xiang

    2013-03-01

    Chemical functionalization of the boron nitride nanotube (BNNT) allows a wider flexibility in engineering its electronic and magnetic properties as well as chemical reactivity, thus making it have potential applications in many fields. In the present work, the encapsulation of 13 different Pd(3)M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, Pt, and Au) clusters inside the (10, 0) BNNT has been studied by performing comprehensive density functional theory (DFT) calculations. Particular attention is paid to searching for the stable configurations, calculating the corresponding binding energies, and evaluating the effects of the encapsulation of Pd(3)M cluster on the electronic and magnetic properties of BNNT. The results indicate that all the studied Pd(3)M clusters can be stably encapsulated inside the (10, 0) BNNT, with binding energies ranging from -0.96 (for Pd(3)Sc) to -5.31 eV (for Pd(3)V). Moreover, due to a certain amount of charge transfer from Pd(3)M clusters to BNNT, certain impurity states are induced within the band gap of pristine BNNT, leading to the reduction of the band gap in various ways. Most Pd(3)M@BNNT nanocomposites exhibit nonzero magnetic moments, which mainly originate from the contribution of the Pd(3)M clusters. In particular, the adsorption of O(2) molecule on BNNT is greatly enhanced due to Pd(3)M encapsulation. The elongation of O-O bonds of the adsorbed O(2) molecules indicates that Pd(3)M@BNNT could be used to fabricate the oxidative catalysis.

  8. Pnicogen bonds: a theoretical study based on the Laplacian of electron density.

    Science.gov (United States)

    Eskandari, K; Mahmoodabadi, N

    2013-12-05

    Although, most of the authors classify the pnicogen bonds as σ-hole bonding, there are some evidence that show they do not require any positive electrostatic potential around interacting molecules. In this work, the Laplacian of electron density is used to study pnicogen bonds in different dimer and trimer complexes. It is shown that the noncovalent P···P, P···N, and N···N bonds can be categorized as lump-hole interactions; a region of charge depletion and excess kinetics energy (hole) in the valence shell charge concentration (VSCC) of pnicogen atom combines with a region of charge concentration and excess potential energy (lump) in the VSCC of another molecule and form a pnicogen bond. In fact, since the full quantum potential (according to the local statement of virial theorem) has been used in the definition of the Laplacian, the lump-hole concept is more useful than the σ-hole in which the electrostatic part of potential is only considered. It is shown that the existence of hole in the VSCC of pnicogen atom is responsible for formation and (in the absence of other interactions) geometry of pnicogen bonded complexes. Because there is (at least) one hole in their VSCC, the pnicogen atoms in PH3, PH2F, H2C═PH, H2C═PF, and NH2F can engage in direct pnicogen-pnicogen interactions. However, the VSCC of nitrogen atom in the NH3 is devoid of hole and hence cannot act as an electron acceptor in pnicogen-bonded complexes.

  9. Rhomboidal heterometallic alkynyl based Pt2Cd2 clusters: structural, photophysical, and theoretical studies.

    Science.gov (United States)

    Berenguer, Jesús R; Fernández, Julio; Gil, Belén; Lalinde, Elena; Sánchez, Sergio

    2010-05-03

    Reactions between [Pt(C[triple bond]CR)(4)](2-) (R = Tol a, C(6)H(4)OMe-4 b, C(6)H(4)OMe-3 c) and Cd(2+) depend on the media and the alkynyl substituent, leading to the formation of yellow tetranuclear solvate complexes [Pt(C[triple bond]CR)(4)Cd(acetone)](2) 1a,b(acetone)(2) and [Pt(C[triple bond]CC(6)H(4)OMe-3)(4)Cd(dmso)](2) 1c(dmso)(2) or white polymeric solvate-free species [Pt(C[triple bond]CR)(4)Cd](x) 1'a-c. Treatment of 1a,b(acetone)(2) or 1'a-c with N-donor ligands affords a series of tetranuclear clusters [Pt(C[triple bond]CR)(4)CdL](2) (L = py; 2a-c. R = Tol; L = NC(5)H(4)CH(3)-4 3, NC(5)H(4)CF(3)-4 4, pzH 5). X-ray crystallographic studies reveal that, in the tolyl complexes (2a, 4, and 5), the Cd-L(2+) unit is closely bonded to one Pt-C(alpha)(acetylide) bond (Pt-Cd = 2.7, Cd-C(alpha) approximately 2.48 A), and the resulting "Pt(C[triple bond]CTol)(4)CdL" unit dimerizes by two additional eta(2)-Cd-acetylide and a weaker Pt...Cd bonding interaction leading to a planar unsymmetrical rhomboidal metal core. By contrast, the m-methoxyphenyl derivatives (2c, 1c(dmso)(2)) form symmetrical Pt(2)Cd(2) cores, with each Cd bonded (coordination number, C.N. = 5) to the incoming ligand (pyridine 2c, dmso 1c(dmso)(2)) and four Pt-C(alpha) bonds (Pt-Cd approximately 2.85; Cd-C(alpha) 2.470(10)-2.551(5) A) of different Pt(II) fragments. Evidence of ligand dissociation was found for the solvate (1a,b(acetone)(2), 1c(dmso)(2)) and NC(5)H(4)CF(3)-4 (4) derivatives by NMR and UV-vis absorption spectra. All tetranuclear aggregates exhibit bright blue to green luminescence in the solid state. Time-dependent density functional theory (TD-DFT) calculations were performed to shed light on the nature of the electronic transitions. In the solvate 1a,b(acetone)(2) and 1c(dmso)(2), emissions have been assigned to a platinum-alkynyl to cadmium charge transfer ((3)MLM'CT), mixed with some intraligand (3)IL(C[triple bond]CR) character. In the imine derivatives 2-5, they are

  10. Theoretical Advanced Study Institute: 2014

    Energy Technology Data Exchange (ETDEWEB)

    DeGrand, Thomas [Univ. of Colorado, Boulder, CO (United States)

    2016-08-17

    The Theoretical Advanced Study Institute (TASI) was held at the University of Colorado, Boulder, during June 2-27, 2014. The topic was "Journeys through the Precision Frontier: Amplitudes for Colliders." The organizers were Professors Lance Dixon (SLAC) and Frank Petriello (Northwestern and Argonne). There were fifty-one students. Nineteen lecturers gave sixty seventy-five minute lectures. A Proceedings was published. This TASI was unique for its large emphasis on methods for calculating amplitudes. This was embedded in a program describing recent theoretical and phenomenological developments in particle physics. Topics included introductions to the Standard Model, to QCD (both in a collider context and on the lattice), effective field theories, Higgs physics, neutrino interactions, an introduction to experimental techniques, and cosmology.

  11. Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations

    Directory of Open Access Journals (Sweden)

    Ali Hossein Kianfar

    2017-12-01

    Full Text Available In this research, structures of M(BAE (where M = VO(IV, Zn(II, Cu(II and Ni (II, BAE = bis(acetylacetoneethylenediimine, [Ni(BFE], [Ni(BBE] and [Ni(BCE] (where BFE = bis(1,1,1-triflouroacetylacetoneethylenediimine, BBE = bis(benzoylacetoneethylenediimine and BCE = bis(3-hloroacetylacetoneethylenediimine were determined by MP2 theoretical study. The thermodynamics of the tautomerism reactions was studied and the equilibrium constant of the reactions was calculated. The optimized molecular geometry and atomic charges were calculated using MP2 method with 6-31G(d basis set and compared with the reported X-ray data. Nickel and copper complexes have a planar structure while the zinc structure shows a distorted square-planar N2O2 coordination geometry. The vanadyl structure has a square-pyramide N2O3 coordination geometry. Also the bond lengths and the bond angles were studied and compared.

  12. The theoretical study of passive and active optical devices via planewave based transfer (scattering) matrix method and other approaches

    Energy Technology Data Exchange (ETDEWEB)

    Zhuo, Ye [Iowa State Univ., Ames, IA (United States)

    2011-01-01

    In this thesis, we theoretically study the electromagnetic wave propagation in several passive and active optical components and devices including 2-D photonic crystals, straight and curved waveguides, organic light emitting diodes (OLEDs), and etc. Several optical designs are also presented like organic photovoltaic (OPV) cells and solar concentrators. The first part of the thesis focuses on theoretical investigation. First, the plane-wave-based transfer (scattering) matrix method (TMM) is briefly described with a short review of photonic crystals and other numerical methods to study them (Chapter 1 and 2). Next TMM, the numerical method itself is investigated in details and developed in advance to deal with more complex optical systems. In chapter 3, TMM is extended in curvilinear coordinates to study curved nanoribbon waveguides. The problem of a curved structure is transformed into an equivalent one of a straight structure with spatially dependent tensors of dielectric constant and magnetic permeability. In chapter 4, a new set of localized basis orbitals are introduced to locally represent electromagnetic field in photonic crystals as alternative to planewave basis. The second part of the thesis focuses on the design of optical devices. First, two examples of TMM applications are given. The first example is the design of metal grating structures as replacements of ITO to enhance the optical absorption in OPV cells (chapter 6). The second one is the design of the same structure as above to enhance the light extraction of OLEDs (chapter 7). Next, two design examples by ray tracing method are given, including applying a microlens array to enhance the light extraction of OLEDs (chapter 5) and an all-angle wide-wavelength design of solar concentrator (chapter 8). In summary, this dissertation has extended TMM which makes it capable of treating complex optical systems. Several optical designs by TMM and ray tracing method are also given as a full complement of this

  13. A theoretical study on seasonality.

    Science.gov (United States)

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

    2015-01-01

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

  14. Low-voltage organic thin-film transistors based on solution-processed hybrid dielectrics: theoretical and experimental studies

    Science.gov (United States)

    Ke, Qiutan; Wu, Qian; Liang, Lijuan; Pei, Yanli; Lu, Xubing; Li, Minmin; Huang, Kairong; Liu, Xuying; Liu, Chuan

    2017-10-01

    In organic thin-film transistors (OTFTs), using high-k dielectrics could increase the accumulated carrier numbers at low operation voltage (i.e. the bulk effect), but may induce extra dipolar disorders to affect the electronic states in organic semiconductors (i.e. the interfacial effect). The two effects are considered together to model charge transport in OTFTs and to give quantitative calculations of the impacts from using high-k dielectrics or hybrid dielectrics, especially the relations between mobility and Fermi-energy, carrier concentrations, or gate-voltage. In experimental studies, zirconium oxide (ZrO2) and yttrium oxide (Y2O3) are fabricated by solution process for high-k dielectrics. The oxide insulating films are modified by low-k polymer layers and the resulting OTFTs show low operation voltage and high performance in ambient test. The highest mobility reaches 2.38 cm2 V-1 s-1 for ZrO2 based OTFT and 3.56 cm2 V-1 s-1 for Y2O3 based OTFT, and the on/off ratio is 1.4 × 104 for ZrO2 devices and 5.4 × 104 for Y2O3 devices. In general, the trends of experimentally measured mobility are consistent with the theoretical calculations, showing the high-k/low-k hybrid dielectrics mainly improve the carrier mobility in the regime of low carrier density.

  15. Synthesis, crystal structure and theoretical studies of a Schiff base 2-[4-hydroxy benzylidene]-amino naphthalene.

    Science.gov (United States)

    Arunagiri, C; Subashini, A; Saranya, M; Thomas Muthiah, P; Thanigaimani, K; Abdul Razak, I

    2015-01-25

    The molecular structure of a new Schiff base, 2-[4-hydroxy benzylidene]-amino naphthalene (HBAN) has been examined by HF and B3LYP/6-311++G(d,p) calculations. The X-ray structure was determined in order to establish the conformation of the molecule. The compound, C17H13NO, crystallizes in the orthorhombic, P212121 space group with the cell dimension, a=6.2867(2), b=10.2108(3), c=19.2950(6) Å, α=β=γ=90° and z=4. The asymmetric unit contains a molecule of a Schiff base. A strong intermolecular O-H⋯N and a weak C-H⋯O hydrogen bonds stabilized the crystal structure. The vibrational spectra of HBAN have been calculated using density functional theoretical computation and compared with the experimental. The study is extended to the HOMO-LUMO analysis to calculate the energy gap (Δ), Ionization potential (I), Electron Affinity (A), Global Hardness (η), Chemical Potential (μ) and Global Electrophilicity (w). The calculated HOMO and LUMO energy reveals that the charge transfer occurs within the molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

  16. THEORETICAL ASPECTS OF FILMMUSIC STUDY

    Directory of Open Access Journals (Sweden)

    Egorova Tatiana K.

    2014-04-01

    Full Text Available In this article, author analyzes the theoretical aspects of the film music study taking into account with modern realities in the development of world film-process and attempts to its scientific understanding. Need for innovation in this area is long overdue, because the existing on this topic nonfiction no longer meets the new aesthetic and art-practical achievements and innovations in the film music development at the XXI century. Related to the phenomenon of music in screen arts a number of new terms and concepts require a certain adjustment as well. Their range of action is not yet fully defined. Author of the article offered her version of their content-semantic interpretation (largely experimental designed to promote new research methods for the film music study.

  17. Experimental and theoretical studies of dual energy subtraction angiography (DESA) performed using laser-based x-ray source

    Science.gov (United States)

    Krol, Andrzej; Kieffer, Jean-Claude; Ichalalene, Zahia; Jiang, Zhiming; Chamberlain, Charles C.; Scalzetti, Ernest M.

    2001-11-01

    Two types of x-ray sources for dual energy subtraction angiography (DESA), laser-based and conventional, were investigated. A Tabletop Terawatt laser was used to create x-ray source with Ba, La, Nd, Gd, and Ce targets. A theoretical model of image quality was developed. A Figure of Merit, FOM equals SNR./(integral dose)1/2, was obtained. Images of an angiographic contrast detail phantom were obtained using laser-driven x-ray source in DESA regime and a standard angiography unit in DSA regime. The log-signals due to Iodine contrast agent in the images were measured and compared with the theoretical model predictions. The integral dose was estimated. We found that the La and Ba lines extracted by a monochromator are optimal for imaging Iodine contrast with laser-based DESA. In this case, SNR exhibits three- to five-fold improvement, as compared to SNR expected for a tube-based DESA system. Consequently, dose utilization, as defined by FOM, improves by factor of two to three, depending on patient thickness and scatter conditions. When only filters are used, SNR and FOM due to laser-based system are comparable to those due to tube-based DESA. In this case, preferable target/filter combination for the laser system is Ba/I and Ce/Nd for the low- and high-beam, respectively.

  18. Comprehensive Characterization of Palygorskite from Torrejon el Rubio (Spain) Based on Experimental Techniques and Theoretical DFT Studies

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez, A.M.; Timon, V.; Cubero, J. J.; Sanchez-Ledesma, D. M.; Gutierrez-Nebot, L.; Martinez, J. J.; Romero, C.; Labajo, M.; Melon, A.; Barrios, I.

    2013-10-01

    New data about the physico-chemical, microstructural and crystal-chemical properties of the mineral paligorskite from Torrejon el Rubio (Caceres, Spain) were obtained by a combination of experimental techniques (XRD, FRX, FTIR, TG-DSC, SEM and chemical analyses), as well as geometry optimization by means of the Density Functional Theory (DFT). This study demonstrates the applicability of the mixed theoretical-experimental work to characterize and understand the properties of clay minerals used in technological applications and environmental remediation. (Author)

  19. Experimental and theoretical study of the inhibition effects of some Schiff bases as corrosion inhibitors of aluminium in HCl

    Energy Technology Data Exchange (ETDEWEB)

    Aytac, A. [Department of Physical Chemistry, Gazi University, Ankara (Turkey); Bilgic, S. [Department of Physical Chemistry, Ankara University (Turkey); Gece, G. [Department of Physical Chemistry, Bursa Technical University (Turkey); Ancin, N. [Department of Inorganic Chemistry, Ankara University (Turkey); Oeztas, S.G. [Department of Analytical Chemistry, Ankara University (Turkey)

    2012-08-15

    The inhibition efficiencies of two new synthesized Schiff bases have been investigated for aluminium in 0.5 M HCl solution using experimental and theoretical methods. Potentiodynamic polarization and EIS method were used to determine the inhibition efficiencies. From the experimental results it has been found that both compounds adsorb on the aluminium surface according to the Temkin adsorption isotherm. Quantum chemical calculations were further applied to reveal the adsorption structure and explain the experimental results. A good correlation between the quantum chemical parameters and the experimental inhibition efficiency has been found. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. The theoretical bases of gender upbringing

    OpenAIRE

    Kamenskaya E. N.

    2012-01-01

    The theoretical bases of gender upbringing are considered. The theories of identity, sexual typification, cognitive development, gender scheme, social expectations and the conception of sexual upbringing in Russian pedagogics are analyzed. The author,s definition of the notion «gender upbringing» is offered.

  1. Theoretical analyses of superconductivity in iron based ...

    African Journals Online (AJOL)

    This paper focuses on the theoretical analysis of superconductivity in iron based superconductor Ba1−xKxFe2As2. After reviewing the current findings on this system, we suggest that phononexciton combined mechanism gives a right order of superconducting transition temperature (TC) for Ba1−xKxFe2As2 . By developing ...

  2. Experimental and theoretical study of horizontal-axis wind turbines

    OpenAIRE

    Anderson, Michael Broughton

    1981-01-01

    An experimental and theoretical study of horizontal-axis wind turbines is undertaken. The theoretical analyses cover the four major areas of aerodynamics, turbulence. aeroelasticity and blade optimisation. EXisting aerodynamic theories based on blade-element theory for predicting the loads on a wind turbine blade are reviewed and extended to include non-uniform flow, tip losses and the 'turbulent wake' state. A theoretical model based on a free vortex representation of a ...

  3. Theoretical Studies on Two-Photon Fluorescent Hg2+ Probes Based on the Coumarin-Rhodamine System

    Directory of Open Access Journals (Sweden)

    Yujin Zhang

    2017-07-01

    Full Text Available The development of fluorescent sensors for Hg2+ has attracted much attention due to the well-known adverse effects of mercury on biological health. In the present work, the optical properties of two newly-synthesized Hg2+ chemosensors based on the coumarin-rhodamine system (named Pro1 and Pro2 were systematically investigated using time-dependent density functional theory. It is shown that Pro1 and Pro2 are effective ratiometric fluorescent Hg2+ probes, which recognize Hg2+ by Förster resonance energy transfer and through bond energy transfer mechanisms, respectively. To further understand the mechanisms of the two probes, we have developed an approach to predict the energy transfer rate between the donor and acceptor. Using this approach, it can be inferred that Pro1 has a six times higher energy transfer rate than Pro2. Thus the influence of spacer group between the donor and acceptor on the sensing performance of the probe is demonstrated. Specifically, two-photon absorption properties of these two probes are calculated. We have found that both probes show significant two-photon responses in the near-infrared light region. However, only the maximum two-photon absorption cross section of Pro1 is greatly enhanced with the presence of Hg2+, indicating that Pro1 can act as a potential two-photon excited fluorescent probe for Hg2+. The theoretical investigations would be helpful to build a relationship between the structure and the optical properties of the probes, providing information on the design of efficient two-photon fluorescent sensors that can be used for biological imaging of Hg2+ in vivo.

  4. Theoretical studies of unconventional superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Groensleth, Martin Sigurd

    2008-07-01

    This thesis presents four research papers. In the first three papers we have derived analytical results for the transport properties in unconventional superconductors and ferromagnetic systems with multiple broken symmetries. In Paper I and parts of Paper II we have studied tunneling transport between two non-unitary ferromagnetic spin-triplet superconductors, and found a novel interplay between ferromagnetism and superconductivity manifested in the Josephson effect as a spin- and charge-current in the absence of an applied voltage across the junction. The critical amplitudes of these currents can be adjusted by the relative magnetization direction on each side of the junction. Furthermore, in Paper II, we have found a way of controlling a spin-current between two ferromagnets with spin-orbit coupling. Paper III considers a junction consisting of a ferromagnet and a non-unitary ferromagnetic superconductor, and we show that the conductance spectra contains detailed information about the superconducting gaps and pairing symmetry of the Cooper-pairs. In the last paper we present a Monte Carlo study of an effective Hamiltonian describing orbital currents in the CuO2 layers of high-temperature superconductive cuprates. The model features two intrinsically anisotropic Ising models, coupled through an anisotropic next-nearest neighbor interaction, and an Ashkin-Teller nearest neighbor fourth order coupling. We have studied the specific heat anomaly, as well as the anomaly in the staggered magnetization associated with the orbital currents and its susceptibility. We have found that in a limited parameter regime, the specific heat anomaly is substantially suppressed, while the susceptibility has a non-analytical peak across the order-disorder transition. The model is therefore a candidate for describing the breakup of hidden order when crossing the pseudo-gap line on the under-doped side in the phase diagram of high-temperature superconductors. (Author) 64 refs., figs

  5. Theoretical Study on Synchronous Characterization of Surface and Interfacial Mechanical Properties of Thin-Film/Substrate Systems with Residual Stress Based on Pressure Blister Test Technique

    Directory of Open Access Journals (Sweden)

    Zhi-xin Yang

    2018-01-01

    Full Text Available In this study, based on the pressure blister test technique, a theoretical study on the synchronous characterization of surface and interfacial mechanical properties of thin-film/substrate systems with residual stress was presented, where the problem of axisymmetric deformation of a blistering film with initial stress was analytically solved and its closed-form solution was presented. The expressions to determine Poisson’s ratios, Young’s modulus, and residual stress of surface thin films were derived; the work done by the applied external load and the elastic energy stored in the blistering thin film were analyzed in detail and their expressions were derived; and the interfacial adhesion energy released per unit delamination area of thin-film/substrate (i.e., energy release rate was finally presented. The synchronous characterization technique presented here has theoretically made a big step forward, due to the consideration for the residual stress in surface thin films.

  6. Lewis Base Catalytic Properties of [Nb10 O28 ]6- for CO2 Fixation to Epoxide: Kinetic and Theoretical Studies.

    Science.gov (United States)

    Hayashi, Shun; Yamazoe, Seiji; Koyasu, Kiichirou; Tsukuda, Tatsuya

    2017-07-04

    The decaniobate cluster (TBA)6 [Nb10 O28 ] (TBA+ =tetrabutylammonium cation) was found to act as a Lewis base catalyst for fixation of carbon dioxide (CO2 ) to styrene oxide (SO). A kinetic study showed that the cycloaddition of CO2 adsorbed on [Nb10 O28 ]6- with SO corresponds to the rate-determining step in the Eley-Rideal mechanism. Density functional theory calculation predicted that CO2 on the corner and edge O atoms of [Nb10 O28 ]6- is negatively charged and thus activated for nucleophilic attack on SO. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. A combined study based on experimental analyses and theoretical calculations on properties of poly (lactic acid) under annealing treatment

    Science.gov (United States)

    Loued, W.; Wéry, J.; Dorlando, A.; Alimi, K.

    2015-02-01

    In this paper, the significance of annealing, in two different atmospheres (air and vacuum), on the surface characteristics of poly (lactic acid) (PLA) films was investigated. X-ray diffraction (XRD) measurements correlated to atomic force microscopy (AFM) observations of the cast PLA films show that thermal treatment under air atmosphere is responsible for a significant increase of crystallinity with the increase of temperature. However, band gap energy of the title compound is slightly affected by annealing at different temperatures. As for the untreated PLA, the molecular geometry was optimized using density functional theory (DFT/B3LYP) method with 6-31g (d) basis set in ground state. From the optimized geometry, HOMO and LUMO energies and quantum chemical parameters were performed at B3LYP/6-31g (d). The theoretical results, applied to simulated optical spectra of the compound, were compared to the observed ones. On the basis of theoretical vibrational analyses, the thermodynamic properties were calculated at different temperatures, revealing the correlation between internal energy (U), enthalpy (H), entropy (S), Free energy (G) and temperatures.

  8. Study of New Thiazole Based Pyridine Derivatives as Potential Corrosion Inhibitors for Mild Steel: Theoretical and Experimental Approach

    Directory of Open Access Journals (Sweden)

    T. K. Chaitra

    2016-01-01

    Full Text Available Three new thiazole based pyridine derivatives 5-(4-methoxy-phenyl-thiazole-2-carboxylic acid pyridin-2-ylmethylene-hydrazide (2-MTPH, 5-(4-methoxy-phenyl-thiazole-2-carboxylic acid pyridin-3-ylmethylene-hydrazide (3-MTPH, and 5-(4-methoxy-phenyl-thiazole-2-carboxylic acid pyridin-4-ylmethylene-hydrazide (4-MTPH were synthesized and characterized. Corrosion inhibition performance of the prepared compounds on mild steel in 0.5 M HCl was studied using gravimetric, potentiodynamic polarisation, and electrochemical impedance techniques. Inhibition efficiency has direct relation with concentration and inverse relation with temperature. Thermodynamic parameters for dissolution and adsorption process were evaluated. Polarisation study reveals that compounds act as both anodic and cathodic inhibitors with emphasis on the former. Impedance study shows that decrease in charge transfer resistance is responsible for effective protection of steel surface by inhibitors. The film formed on the mild steel was investigated using FTIR, SEM, and EDX spectroscopy. Quantum chemical parameters like EHOMO, ELUMO, ΔE, hardness, softness, and ionisation potential were calculated. Higher value of EHOMO and lower value of ΔE indicate the better inhibition efficiency of the compounds. Lower ionisation potential of inhibitors indicates higher reactivity and lower chemical stability.

  9. Theoretical study on cation-anion interaction and vibrational spectra of 1-allyl-3-methylimidazolium-based ionic liquids.

    Science.gov (United States)

    Xuan, Xiaopeng; Guo, Meng; Pei, Yuanchao; Zheng, Yong

    2011-05-01

    In order to deepen the understanding of the cation-anion interaction in ionic liquids, the structures of cation, anions, and cation-anion ion-pairs of 1-allyl-3-methylimidazolium-based ionic liquids are optimized using density functional theory (DFT), and their most stable geometries are discussed. The structural parameters, hydrogen bonds and interaction energies of 1-allyl-3-methylimidazolium dicyanamide ([Amim]DCA), 1-allyl-3-methylimidazolium chloride ([Amim]Cl), 1-allyl-3-methylimidazolium formate ([Amim]FmO) and 1-allyl-3-methylimidazolium acetate ([Amim]AcO) ion pairs are studied. The vibrational frequencies of [Amim]DCA and [Amim]Cl have been calculated and scaled values have been compared with experimental FT-IR and FT-Raman spectra. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes. Copyright © 2011 Elsevier B.V. All rights reserved.

  10. Quality indexes based on water measurements for low and medium energy x-ray beams: A theoretical study with PENELOPE

    Energy Technology Data Exchange (ETDEWEB)

    Chica, U. [Departamento de Física Atómica, Molecular y Nuclear, Universidad de Granada, E-18071 Granada, Spain and FISRAD S.A.S Carrera 64 a No 22-41, Bogotá D.C. (Colombia); Anguiano, M.; Lallena, A. M., E-mail: lallena@ugr.es [Departamento de Física Atómica, Molecular y Nuclear, Universidad de Granada, E-18071 Granada (Spain); Vilches, M. [Servicio de Radiofísica, Hospital Universitario “San Cecilio”, Avda. Dr. Olóriz, 16, E-18012 Granada (Spain)

    2014-01-15

    Purpose : To study the use of quality indexes based on ratios of absorbed doses in water at two different depths to characterize x-ray beams of low and medium energies. Methods : A total of 55 x-ray beam spectra were generated with the codes XCOMP5R and SPEKCALC and used as input of a series of Monte Carlo simulations performed with PENELOPE, in which the percentage depth doses in water and thek{sub Q,Q{sub 0}} factors, defined in the TRS-398 protocol, were determined for each beam. Some of these calculations were performed by simulating the ionization chamber PTW 30010. Results : The authors found that the relation betweenk{sub Q,Q{sub 0}} and the ratios of absorbed doses at two depths is almost linear. A set of ratios statistically compatible with that showing the best fit has been determined. Conclusions : The results of this study point out which of these ratios of absorbed doses in water could be used to better characterize x-ray beams of low and medium energies.

  11. Theoretical studies of chemical reaction dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Schatz, G.C. [Argonne National Laboratory, IL (United States)

    1993-12-01

    This collaborative program with the Theoretical Chemistry Group at Argonne involves theoretical studies of gas phase chemical reactions and related energy transfer and photodissociation processes. Many of the reactions studied are of direct relevance to combustion; others are selected they provide important examples of special dynamical processes, or are of relevance to experimental measurements. Both classical trajectory and quantum reactive scattering methods are used for these studies, and the types of information determined range from thermal rate constants to state to state differential cross sections.

  12. Theoretical and experimental study on active sound transmission control based on single structural mode actuation using point force actuators.

    Science.gov (United States)

    Sanada, Akira; Tanaka, Nobuo

    2012-08-01

    This study deals with the feedforward active control of sound transmission through a simply supported rectangular panel using vibration actuators. The control effect largely depends on the excitation method, including the number and locations of actuators. In order to obtain a large control effect at low frequencies over a wide frequency, an active transmission control method based on single structural mode actuation is proposed. Then, with the goal of examining the feasibility of the proposed method, the (1, 3) mode is selected as the target mode and a modal actuation method in combination with six point force actuators is considered. Assuming that a single input single output feedforward control is used, sound transmission in the case minimizing the transmitted sound power is calculated for some actuation methods. Simulation results showed that the (1, 3) modal actuation is globally effective at reducing the sound transmission by more than 10 dB in the low-frequency range for both normal and oblique incidences. Finally, experimental results also showed that a large reduction could be achieved in the low-frequency range, which proves the validity and feasibility of the proposed method.

  13. Experimental and theoretical studies on localized surface plasmon resonance based fiber optic sensor using graphene oxide coated silver nanoparticles

    Science.gov (United States)

    Nayak, Jeeban Kumar; Parhi, Purnendu; Jha, Rajan

    2016-07-01

    An optical fiber based refractive index sensor using graphene oxide (GO) encapsulated silver nanoparticles (AgNPs) is reported. The AgNPs are encapsulated with a very thin layer of GO as it controls the inter-particle distance thereby preventing aggregation. The encapsulation also enhances the colloidal stability and prevents the oxidation of the AgNPs by separating them from direct contact with the aqueous medium. High-resolution transmission electron microscopy results support the formation of 1 nm thick GO around AgNPs of an average size of 35 nm. A Raman spectrometer and a UV-VIS spectrometer have been used to characterize and study the synthesized nanoparticles along with GO. Further, Raman spectra support a 64.72% increase in D-peak intensity and a 52.91% increase in G-peak intensity of the GO-encapsulated AgNPs (GOE-AgNPs) with respect to GO. Further, the GOE-AgNPs are immobilized on the core of functionalized plastic-cladded silica fiber. FESEM confirms the immobilization of the GOE-AgNPs on the fiber core. We observed that the peak absorbance changes by 87.55% with a 0.05 change in the refractive index. The sensitivity of the proposed fiber sensor is found to be 0.9406 ΔA/RIU along with a resolution of 12.8  ×  {{10}-4} RIU. MATLAB is used to calculate the absorbance of the AgNPs by considering the bound and free electron contribution along with the size-dependent dispersion of the nanoparticles. We found that the simulation results are in good agreement with the experimental results.

  14. Experimental and theoretical studies of the colloidal stability of nanoparticles-a general interpretation based on stability maps.

    Science.gov (United States)

    Segets, Doris; Marczak, Renata; Schäfer, Stefan; Paula, Carolin; Gnichwitz, Jan-Frederik; Hirsch, Andreas; Peukert, Wolfgang

    2011-06-28

    The current work addresses the understanding of the stabilization of nanoparticles in suspension. Specifically, we study ZnO in ethanol for which the influence of particle size and reactant ratio as well as surface coverage on colloidal stability in dependence of the purification progress was investigated. The results revealed that the well-known ζ-potential determines not only the colloidal stability but also the surface coverage of acetate groups bound to the particle surface. The acetate groups act as molecular spacers between the nanoparticles and prevent agglomeration. Next to DLVO calculations based on the theory of Derjaguin, Landau, Verwey and Overbeek using a core-shell model we find that the stability is better understood in terms of dimensionless numbers which represent attractive forces as well as electrostatic repulsion, steric effects, transport properties, and particle concentration. Evaluating the colloidal stability in dependence of time by means of UV-vis absorption measurements a stability map for ZnO is derived. From this map it becomes clear that the dimensionless steric contribution to colloidal stability scales with a stability parameter including dimensionless repulsion and attraction as well as particle concentration and diffusivity of the particles according to a power law with an exponent of -0.5. Finally, we show that our approach is valid for other stabilizing molecules like cationic dendrons and is generally applicable for a wide range of other material systems within the limitations of vanishing van der Waals forces in refractive index matched situations, vanishing ζ-potential and systems without a stabilizing shell around the particle surface.

  15. Formation of Schiff bases of O-phosphorylethanolamine and O-phospho-D,L-serine with pyridoxal 5'-phosphate. experimental and theoretical studies.

    Science.gov (United States)

    Vilanova, Bartolomé; Gallardo, Jessica M; Caldés, Catalina; Adrover, Miquel; Ortega-Castro, Joaquín; Muñoz, Francisco; Donoso, Josefa

    2012-03-01

    Pyridoxal 5'-phosphate (PLP) is a B(6) vitamer acting as an enzyme cofactor in various reactions of aminoacid metabolism and inhibiting glycation of biomolecules. Nonenzymatic glycation of aminophospholipids alters the stability of lipid bilayers and cell function as a result. Similarly to protein glycation, aminophospholipid glycation initially involves the formation of a Schiff base. In this work, we studied the formation of Schiff bases between PLP and two compounds mimicking the polar head of natural aminophospholipids, namely: O-phosphorylethanolamine and O-phospho-D,L-serine. Based on the results, the pH-dependence of the microscopic constants of the two PLP-aminophosphate systems studied is identical with that for PLP-aminoacid systems. However, the rate and equilibrium formation constants for the Schiff bases of the aminophosphates are low relative to those for the aminoacids. A theoretical study by density functional theory of the formation mechanism for the Schiff bases of PLP with the two aminophospholipid analogues confirmed that the activation energy of formation of the Schiff bases is greater with aminophosphates; on the other hand, that of hydrolysis is essentially similar with aminoacids and aminophosphates. © 2012 American Chemical Society

  16. Theoretical and simulation studies of seeding methods

    Energy Technology Data Exchange (ETDEWEB)

    Pellegrini, Claudio [Univ. of California, Los Angeles, CA (United States)

    2017-12-11

    We report the theoretical and experimental studies done with the support of DOE-Grant DE-SC0009983 to increase an X-ray FEL peak power from the present level of 20 to 40 GW to one or more TW by seeding, undulator tapering and using the new concept of the Double Bunch FEL.

  17. Synthesis, crystal structure, theoretical study and luminescence ...

    Indian Academy of Sciences (India)

    Synthesis, crystal structure, theoretical study and luminescence property of a butterfly-like W/Cu/S cluster with 1,10-phenanthroline. AI-HUA CHENa,b, SU-CI MENGc,d, JIN-FANG ZHANGb,c and CHI ZHANGb,c,∗. aSchool of Chemical & Chemical Engineering, Yancheng Institute of Technology, Yancheng 224051,.

  18. EXPERIMENT AL AND THEORETICAL STUDY OF PRECAST ...

    African Journals Online (AJOL)

    EXPERIMENT AL AND THEORETICAL STUDY OF PRECAST BEAM-SLAB. CONSTRUCTION. Girma Zerayohannes and Adil Zekaria. Department of Civil Engineering. Addis Ababa University. ABSTRACT. The use of partially precast beam elements ivith shear connectors in slab construction relieves the requirement of ...

  19. Experimental and theoretical study on the cooperative interaction of the ethanolammonium cation with a hexaarylbenzene-based receptor

    Science.gov (United States)

    Makrlík, Emanuel; Toman, Petr; Vaňura, Petr; Rathore, Rajendra

    2012-10-01

    From extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium HL+(aq) + 1 · Cs+(nb) ⇔ 1 · HL+(nb) + Cs+(aq) taking place in the two-phase water-nitrobenzene system (HL+ = ethanolammonium, 1 = hexaarylbenzene-based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (HL+,1 · Cs+) = -1.1 ± 0.1. Further, the stability constant of the 1 · HL+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log βnb (1 · HL+) = 5.4 ± 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structures A and B of the 1 · HL+ complex species, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting complex 1 · HL+, the cation HL+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom of the parent receptor 1 via cation-π interaction.

  20. Synthesis, characterization and catecholase-like activity of new Schiff base metal complexes derived from visnagin: Theoretical and experimental study

    Science.gov (United States)

    Beyazit, Neslihan; Çatıkkaş, Berna; Bayraktar, Şahin; Demetgül, Cahit

    2016-09-01

    A new tetradentate, unsymmetrical Schiff base ligand (H2L) containing a donor set of N2O2 and its mononuclear Cu(II) and Fe(II) complexes ([CuL] and [FeL]), were synthesized and characterized on the basis of their elemental analysis, FT-IR, Raman, 1H and 13C NMR spectra, electronic and mass spectra, molar conductivity and magnetic susceptibility measurements. Density functional theory (DFT) calculations were performed in order to clarify molecular structures, 1H NMR and 13C NMR chemical shift values, frontier molecular orbitals (FMOs), nonlinear optical properties and map of molecular electrostatic potential (MEP) of the title molecules. In agreement with trials, the results provide a full explanation of the highest efficiency observed for the compounds in relation to the electronic and the structural characteristics. The catecholase-like activity of the complexes toward the oxidation of 3,5-di-tert-butylcatechol (3,5-DTBC) to the corresponding quinone showed that both complexes have moderate catalytic activity. [FeL] shows higher activity (kcat = 26.4 h-1) than that of [CuL] (kcat = 23.4 h-1).

  1. Experimental and theoretical study of urea and thiourea based new colorimetric chemosensor for fluoride and acetate ions

    Science.gov (United States)

    Saikia, Eramoni; Borpuzari, Manash Protim; Chetia, Bolin; Kar, Rahul

    2016-01-01

    Two new anion receptors 1,1-(4-nitro-1,2-phenylene) bis(3-phenylurea) (1) and 1,1-(4-nitro-1,2-phenylene) bis(3-phenylthiourea) (2) have been reported here. The binding and colorimetric sensing properties of receptors 1 and 2 with different anions were investigated by naked-eye, 1H-NMR and UV-Vis spectroscopy. They showed effective and selective binding with two biologically important anions F- and CH3COO-, in presence of other anions, such as Cl-, Br-, I-, NO2-, ClO4-, HSO4-, H2PO4-, N3-, CN- in acetonitrile. The relative binding mode of fluoride and acetate anions towards receptors 1 and 2 were studied using density functional theory (DFT), in gas phase and in acetonitrile solvent. Computational studies revealed that receptor 1 formed complexes by two intermolecular hydrogen bonds while receptor 2 by three intermolecular hydrogen bonds. In addition, time dependent DFT (TD-DFT) calculations qualitatively match the experimental UV-Vis spectra.

  2. Lanthanum(III) and Lutetium(III) in Nitrate-Based Ionic Liquids: A Theoretical Study of Their Coordination Shell.

    Science.gov (United States)

    Bodo, Enrico

    2015-09-03

    By using ab initio molecular dynamics, we investigate the solvent shell structure of La(3+) and Lu(3+) ions immersed in two ionic liquids, ethylammonium nitrate (EAN) and its hydroxy derivative (2-ethanolammonium nitrate, HOEAN). We provide the first study of the coordination properties of these heavy metal ions in such a highly charged nonacqueous environment. We find, as expected, that the coordination in the liquid is mainly due to nitrate anions and that, due to the bidentate nature of the ligand, the complexation shell of the central ion has a nontrivial geometry and a coordination number in terms of nitrate molecules that apparently violates the decrease of ionic radii along the lanthanides series, since the smaller Lu(3+) ion seems to coordinate six nitrate molecules and the La(3+) ion only five. A closer inspection of the structural features obtained from our calculations shows, instead, that the first shell of oxygen atoms is more compact for Lu(3+) than for La(3+) and that the former coordinates 8 oxygen atoms while the latter 10 in accord with the typical lanthanide's trend along the series and that their first solvation shells have a slight irregular and complex geometrical pattern. When moving to the HOEAN solutions, we have found that the solvation of the central ion is possibly also due to the cation itself through the oxygen atom on the side chain. Also, in this liquid, the coordination numbers in terms of oxygen atoms in both solvents is 10 for La(3+) and 8 for Lu(3+).

  3. Theoretical Studies of Rare Gas Halide Systems

    Science.gov (United States)

    1988-11-01

    The Journal of Chemical Physics , Vol...Mixtures of Hydrogen and Rare Gases." The Journal of Chemical Physics , Vol. 49, No. 12, pp. 5426-5437, December 1968. 6. Jacox, M.E., "Matrix Isolation...Xe+H." The Journal of Chemical Physics , Vol. 68, No. 11, pp. 4917-4929, June 1978. 8. Matcha, R.L., and Milleur, M.B., "Theoretical Studies

  4. A convenient method for preparation of 2-amino-4,6-diphenylnicotinonitrile using HBF4 as an efficient catalyst via an anomeric based oxidation: A joint experimental and theoretical study

    Science.gov (United States)

    Zolfigol, Mohammad Ali; Kiafar, Mahya; Yarie, Meysam; Taherpour, Avat(Arman); Fellowes, Thomas; Nicole Hancok, Amber; Yari, Ako

    2017-06-01

    Experimental and computational studies in the synthesis of 2-amino-4,6-diphenylnicotinonitrile using HBF4 as an oxidizing promoter catalyst under mild and solvent free conditions were carried out. The suggested anomeric based oxidation (ABO) mechanism is supported by experimental and theoretical evidence. The theoretical study shows that the intermediate isomers with 5R- and 5S- chiral positions have suitable structures for the aromatization through an anomeric based oxidation in the final step of the mechanistic pathway.

  5. Theoretical study on high order interior tomography

    Science.gov (United States)

    Yang, Jiansheng; Cong, Wenxiang; Jiang, Ming; Wang, Ge

    2013-01-01

    In this paper, we study a new type of high order interior problems characterized by high order differential phase shift measurement. This problem is encountered in local x-ray phase-contrast tomography. Here we extend our previous theoretical framework from interior CT to interior differential phase-contrast tomography, and establish the solution uniqueness in this context. We employ the analytic continuation method and high order total variation minimization which we developed in our previous work for interior CT, and prove that an image in a region of interest (ROI) can be uniquely reconstructed from truncated high order differential projection data if the image is known a priori in a sub-region of the ROI or the image is piecewise polynomial in the ROI. Preliminary numerical experiments support the theoretical finding. PMID:23324783

  6. Theoretical study on a water muffler

    Science.gov (United States)

    Du, T.; Chen, Y. W.; Miao, T. C.; Wu, D. Z.

    2016-05-01

    Theoretical computation on a previously studied water muffler is carried out in this article. Structure of the water muffler is composed of two main parts, namely, the Kevlar- reinforced rubber tube and the inner-noise-reduction structure. Rubber wall of the rubber tube is assumed to function as rigid wall lined with sound absorption material and is described by a complex radial wave number. Comparison among the results obtained from theoretical computation, FEM (finite element method) simulation and experiment of the rubber tube and that of the water muffler has been made. The theoretical results show a good accordance in general tendency with the FEM simulated and the measured results. After that, parametric study on the diameter of the inner structure and that of the rubber tube is conducted. Results show that the diameter of the left inner structure has the most significant effect on the SPL of the water muffler due to its location and its effect on the diameter ratio D2/D1.

  7. Theoretical Analyses of Superconductivity in Iron Based ...

    African Journals Online (AJOL)

    fire7-

    The microscopic understanding of the phenomenon, however, was not given due attention until the formulation of the superconductivity theory by. Bardeen, Cooper and Schrieffer in 1957(BCS) who provided a microscopic theoretical analysis suitable for describing the observed superconducting state (Bardeen et al., 1957).

  8. CO oxidation on gold nanoparticles: Theoretical studies

    DEFF Research Database (Denmark)

    Remediakis, Ioannis; Lopez, Nuria; Nørskov, Jens Kehlet

    2005-01-01

    We present a summary of our theoretical results regarding CO oxidation on both oxide-supported and isolated gold nanoparticles. Using Density Functional Theory we have studied the adsorption of molecules and the oxidation reaction of CO on gold clusters. Low-coordinated sites on the gold...... nanoparticles can adsorb small inorganic molecules such as O2 and CO, and the presence of these sites is the key factor for the catalytic properties of supported gold nanoclusters. Other contributions, induced by the presence of the support, can provide parallel channels for the reaction and modulate the final...

  9. Theoretical studies of hadrons and nuclei

    Energy Technology Data Exchange (ETDEWEB)

    COTANCH, STEPHEN R

    2007-03-20

    This report details final research results obtained during the 9 year period from June 1, 1997 through July 15, 2006. The research project, entitled Theoretical Studies of Hadrons and Nuclei , was supported by grant DE-FG02-97ER41048 between North Carolina State University [NCSU] and the U. S. Department of Energy [DOE]. In compliance with grant requirements the Principal Investigator [PI], Professor Stephen R. Cotanch, conducted a theoretical research program investigating hadrons and nuclei and devoted to this program 50% of his time during the academic year and 100% of his time in the summer. Highlights of new, significant research results are briefly summarized in the following three sections corresponding to the respective sub-programs of this project (hadron structure, probing hadrons and hadron systems electromagnetically, and many-body studies). Recent progress is also discussed in a recent renewal/supplemental grant proposal submitted to DOE. Finally, full detailed descriptions of completed work can be found in the publications listed at the end of this report.

  10. Theoretical pluralism in psychoanalytic case studies

    Science.gov (United States)

    Willemsen, Jochem; Cornelis, Shana; Geerardyn, Filip M.; Desmet, Mattias; Meganck, Reitske; Inslegers, Ruth; Cauwe, Joachim M. B. D.

    2015-01-01

    The aim of this study is to provide an overview of the scientific activity of different psychoanalytic schools of thought in terms of the content and production of case studies published on ISI Web of Knowledge. Between March 2013 and November 2013, we contacted all case study authors included in the online archive of psychoanalytic and psychodynamic case studies (www.singlecasearchive.com) to inquire about their psychoanalytic orientation during their work with the patient. The response rate for this study was 45%. It appears that the two oldest psychoanalytic schools, Object-relations psychoanalysis and Ego psychology or “Classical psychoanalysis” dominate the literature of published case studies. However, most authors stated that they feel attached to two or more psychoanalytic schools of thought. This confirms that the theoretical pluralism in psychoanalysis stretches to the field of single case studies. The single case studies of each psychoanalytic school are described separately in terms of methodology, patient, therapist, or treatment features. We conclude that published case studies features are fairly similar across different psychoanalytic schools. The results of this study are not representative of all psychoanalytic schools, as some do not publish their work in ISI ranked journals. PMID:26483725

  11. Theoretical pluralism in psychoanalytic case studies.

    Science.gov (United States)

    Willemsen, Jochem; Cornelis, Shana; Geerardyn, Filip M; Desmet, Mattias; Meganck, Reitske; Inslegers, Ruth; Cauwe, Joachim M B D

    2015-01-01

    The aim of this study is to provide an overview of the scientific activity of different psychoanalytic schools of thought in terms of the content and production of case studies published on ISI Web of Knowledge. Between March 2013 and November 2013, we contacted all case study authors included in the online archive of psychoanalytic and psychodynamic case studies (www.singlecasearchive.com) to inquire about their psychoanalytic orientation during their work with the patient. The response rate for this study was 45%. It appears that the two oldest psychoanalytic schools, Object-relations psychoanalysis and Ego psychology or "Classical psychoanalysis" dominate the literature of published case studies. However, most authors stated that they feel attached to two or more psychoanalytic schools of thought. This confirms that the theoretical pluralism in psychoanalysis stretches to the field of single case studies. The single case studies of each psychoanalytic school are described separately in terms of methodology, patient, therapist, or treatment features. We conclude that published case studies features are fairly similar across different psychoanalytic schools. The results of this study are not representative of all psychoanalytic schools, as some do not publish their work in ISI ranked journals.

  12. A theoretical study on interaction of proline with gold cluster

    Indian Academy of Sciences (India)

    Author for correspondence (harjinder.singh@iiit.ac.in) small gold clusters with xDNA base pairs (Sharma et al. 2009) have motivated us to carry out a theoretical study on interaction of proline with gold nanoparticles. Proline is unique among the natural amino acids as its side chain is cyclized to the backbone, which gives ...

  13. Theoretical studies on aerosol agglomeration processes

    Energy Technology Data Exchange (ETDEWEB)

    Lehtinen, K.E.J. [VTT Energy, Espoo (Finland). Energy Use

    1997-12-31

    In this thesis, theoretical modeling of certain aerosol systems has been presented. At first, the aerosol general dynamic equation is introduced, along with a discretization routine for its numerical solution. Of the various possible phenomena affecting aerosol behaviour, this work is mostly focused on aerosol agglomeration. The fundamentals of aerosol agglomeration theory are thus briefly reviewed. The two practical applications of agglomeration studied in this thesis are flue gas cleaning using an electrical agglomerator and nanomaterial synthesis with a free jet reactor. In an electrical agglomerator the aerosol particles are charged and brought into an alternating electric field. The aim is to remove submicron particles from flue gases by collisions with larger particles before conventional gas cleaning devices that have a clear penetration window in the problematic 0.1-1{mu}m size range. A mathematical model was constructed to find out the effects of the different system parameters on the agglomerator`s performance. A crucial part of this task was finding out the collision efficiencies of particles of varying size and charge. The original idea was to use unipolar charging of the particles, and a laboratory scale apparatus was constructed for this purpose. Both theory and experiments clearly show that significant removal of submicron particles can not be achieved by such an arrangement. The theoretical analysis further shows that if the submicron particles and the large collector particles were charged with opposite polarity, significant removal of the submicron particles could be obtained. The second application of agglomeration considered in this thesis is predicting/controlling nanoparticle size in the gas-to-particle aerosol route to material synthesis. In a typical material reactor, a precursor vapor reacts to form molecules of the desired material. In a cooling environment, a particulate phase forms, the dynamics of which are determined by the rates of

  14. Novae a theoretical and observational study

    Science.gov (United States)

    Soraisam, Monika D.

    2016-02-01

    In this thesis, we present studies relating to novae that include both theoretical and ob- servational aspects. Being hosted by accreting white dwarfs (WDs), they have drawn attention in the context of the supernova Ia (SN Ia) progenitor problem. In the case of the nova explosion, the WD host is not disrupted. Instead, it continues to supply energy, even after the optical outbust, via stable nuclear burning of the remnant hydrogen envelope that survived the outburst. Accordingly, nova emission progresses toward the harder part of the electromagnetic spectrum, where it lasts longer than in the optical regime. As a consequence, novae are found to constitute the majority of the observed supersoft X-ray sources (SSSs). This is particularly well established for the galaxy M31. For high mass accretion rates in the unstable nuclear burning regime (or nova regime), there is evidence that significant mass accumulation by the WD is possible. This paved the way for SN Ia progenitor models in the single degenerate (SD) scenario involving novae. Based on the statistics of novae in M31, which is the most frequently used target for nova surveys, we investigate the role that novae may play in producing SNe Ia. Using multicycle nova evolution models and the observationally inferred nova rate in M31, we estimate the maximal SN Ia rate that novae can produce, assuming that all of the involved WDs reach the Chandrasekhar mass. Comparing this rate to the observationally inferred SN Ia rate for M31 constrains the contribution of the nova channel to the SN Ia rate to 2-7%. Additionally, we demonstrate that a more powerful diagnostic can be obtained from statistics of fast novae, which are characterized by decline times t2 10 days. Most novae resulting from a typical SD SN Ia progenitor accreting in the nova regime are fast. Specifically, as the WD in the nova grows in mass, it produces novae more frequently and with decreasing decline times. We therefore investigate how efficiently fast

  15. Studies In Theoretical High Energy Particle Physics

    Energy Technology Data Exchange (ETDEWEB)

    Keung, Wai Yee [Univ. of Illinois, Chicago, IL (United States)

    2017-07-01

    This is a final technical report for grant no. DE-SC0007948 describing research activities in theoretical high energy physics at University of Illinois at Chicago for the whole grant period from July 1, 2012 to March 31, 2017.

  16. Vibrational and theoretical study of selected diacetylenes.

    Science.gov (United States)

    Roman, Maciej; Baranska, Malgorzata

    2013-11-01

    Six commonly used disubstituted diacetylenes with short side-chains (RCCCCR, where R=CH2OH, CH2OPh, C(CH3)2OH, C(CH3)3, Si(CH3)3, and Ph) were analyzed using vibrational spectroscopy and quantum-chemical calculations to shed new light on structural and spectroscopic properties of these compounds. Prior to that the conformational analysis of diacetylenes was performed to search the Potential Energy Surface for low-energy minima. Theoretical investigations were followed by the potential energy distribution (PED) analysis to gain deeper insight into FT-Raman and FT-IR spectra that, in some cases, were recorded for the first time for the studied compounds. The analysis was focused mainly on spectral features of the diacetylene system sensitive to the substitution. Shifts of the characteristic bands and changes in bond lengths were observed when changing the substituent. Furthermore, Fermi resonance was observed in the vibrational spectra of some diacetylenes. FT-IR spectra were measured by using two methods, i.e. transmission (with KBr substrate) and Attenuated Total Reflection (ATR), showing the latter adequate and fast tool for IR measurements of diacetylenes. Additionally, Surface Enhanced Raman Spectroscopy (SERS) was applied for phenyl derivative for the first time to study its interaction with metallic nanoparticles that seems to be perpendicular. Copyright © 2013 Elsevier B.V. All rights reserved.

  17. Theoretical study of free electron laser physics

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, Jae Gwon; Cho, Sung Oh; Jeong, Young Uk; Kim, Sun Kook; Lee, Byung Cheol; Cha, Byung Heon; Lee, Jong Min [Korea Atomic Energy Research Institute, Taejeon (Korea)

    2000-04-01

    A theoretical study of free electron laser physics is presented in this report. In particular, an analysis is given of the free electron laser with a linearly polarized magnetic wiggler. We describe the basic electron dynamics and gain mechanism in a free electron laser by solving the one-body classical Lorentz force equations in the presence of a periodic magnetic field and a plane electromagnetic wave. Phase space paths for electrons analogously related to those of a simple pendulum are used to describe the laser gain and saturation, and the evolution of the electron beam energy and position distributions. We present an analysis of the single-mode problem and a self-consistent nonlinear treatment of the finite transverse dimensional effects associated with the free electron laser in a steady state. Results computed by applying an external D.C. electric field to the system are discussed for investigating efficiency enhancement of the free electron lasers. Finally optical guiding effect in small signal regime is described to investigate the possibility of amplifying radiation fields in very long wigglers for large gain and high extraction efficiency. 14 refs., 45 figs. (Author)

  18. Theoretical Investigation of Bismuth-Based Semiconductors for Photocatalytic Applications

    KAUST Repository

    Laradhi, Shaikhah

    2017-11-01

    Converting solar energy to clean fuel has gained remarkable attention as an emerged renewable energy resource but optimum efficiency in photocatalytic applications has not yet been reached. One of the dominant factors is designing efficient photocatalytic semiconductors. The research reveals a theoretical investigation of optoelectronic properties of bismuth-based metal oxide and oxysulfide semiconductors using highly accurate first-principles quantum method based on density functional theory along with the range-separated hybrid HSE06 exchange-correlation functional. First, bismuth titanate compounds including Bi12TiO20, Bi4Ti3O12, and Bi2Ti2O7 were studied in a combined experimental and theoretical approach to prove its photocatalytic activity under UV light. They have unique bismuth layered structure, tunable electronic properties, high dielectric constant and low electron and effective masses in one crystallographic direction allowing for good charge separation and carrier diffusion properties. The accuracy of the investigation was determined by the good agreement between experimental and theoretical values. Next, BiVO4 with the highest efficiency for oxygen evolution was investigated. A discrepancy between the experimental and theoretical bandgap was reported and inspired a systematic study of all intrinsic defects of the material and the corresponding effect on the optical and transport properties. A candidate defective structure was proposed for an efficient photocatalytic performance. To overcome the carrier transport limitation, a mild hydrogen treatment was also introduced. Carrier lifetime was enhanced due to a significant reduction of trap-assisted recombination, either via passivation of deep trap states or reduction of trap state density. Finally, an accurate theoretical approach to design a new family of semiconductors with enhanced optoelectronic properties for water splitting was proposed. We simulated the solid solutions Bi1−xRExCuOS (RE = Y, La

  19. Theoretical study of bone sialoprotein in bone biomineralization

    CSIR Research Space (South Africa)

    Yang

    2011-05-01

    Full Text Available -1 Cells Tissues Organs DOI: 10.1159/000324648 Theoretical Study of Bone Sialoprotein in Bone Biomineralization Yang Yanga Donald Mkhontoe Qiang Cuib Nita Sahaia, c, d a Department of Geoscience, b Department of Chemistry and Theoretical...

  20. EXPERIMENTAL AND THEORETICAL NMR STUDY OF 4-(1 ...

    African Journals Online (AJOL)

    Preferred Customer

    experimental and theoretical data have showed that the molecular geometry and the ... 1D and 2D hetero- and homonuclear NMR methods enable to ... The essence of this study is briefly to report experimental and theoretical NMR features of.

  1. Exceptional H 2 sorption characteristics in a Mg 2+ -based metal–organic framework with small pores: insights from experimental and theoretical studies

    KAUST Repository

    Pham, Tony

    2016-01-01

    © 2016 the Owner Societies. Experimental sorption measurements, inelastic neutron scattering (INS), and theoretical studies of H2 sorption were performed in α-[Mg3(O2CH)6], a metal-organic framework (MOF) that consists of a network of Mg2+ ions coordinated to formate ligands. The experimental H2 uptake at 77 K and 1.0 atm was observed to be 0.96 wt%, which is quite impressive for a Mg2+-based MOF that has a BET surface area of only 150 m2 g-1. Due to the presence of small pore sizes in the MOF, the isosteric heat of adsorption (Qst) value was observed to be reasonably high for a material with no open-metal sites (ca. 7.0 kJ mol-1). The INS spectra for H2 in α-[Mg3(O2CH)6] is very unusual for a porous material, as there exist several different peaks that occur below 10 meV. Simulations of H2 sorption in α-[Mg3(O2CH)6] revealed that the H2 molecules sorbed at three principal locations within the small pores of the framework. It was discovered through the simulations and two-dimensional quantum rotation calculations that different groups of peaks correspond to particular sorption sites in the material. However, for H2 sorbed at a specific site, it was observed that differences in the positions and angular orientations led to distinctions in the rotational tunnelling transitions; this led to a total of eight identified sites. An extremely high rotational barrier was calculated for H2 sorbed at the most favorable site in α-[Mg3(O2CH)6] (81.59 meV); this value is in close agreement to that determined using an empirical phenomenological model (75.71 meV). This rotational barrier for H2 exceeds those for various MOFs that contain open-metal sites and is currently the highest yet for a neutral MOF. This study highlights the synergy between experiment and theory to extract useful and important atomic level details on the remarkable sorption mechanism for H2 in a MOF with small pore sizes.

  2. Theoretical study of conjugated porphyrin polymers

    DEFF Research Database (Denmark)

    Pedersen, T.G.; Lynge, T.B.; Kristensen, P.K.

    2005-01-01

    for these applications. From a theoretical analysis of excitons in long metalloporphyrin chains, we demonstrate that the binding energy is much lower than in usual conjugated polymers. Our calculated absorption spectra are in good agreement with measurements. (c) 2004 Elsevier B.V. All rights reserved....

  3. Theoretical Studies in Elementary Particle Physics

    Energy Technology Data Exchange (ETDEWEB)

    Collins, John C.; Roiban, Radu S

    2013-04-01

    This final report summarizes work at Penn State University from June 1, 1990 to April 30, 2012. The work was in theoretical elementary particle physics. Many new results in perturbative QCD, in string theory, and in related areas were obtained, with a substantial impact on the experimental program.

  4. Theoretical study of the electron paramagnetic resonance ...

    Indian Academy of Sciences (India)

    Abstract. The electron paramagnetic resonance (EPR) parameters (the g factors, hy- perfine structure constants and the superhyperfine parameters) for the tetragonal Ir2+ centre in NaCl are theoretically investigated from the perturbation formulas of these parameters for a 5d7 ion in tetragonally elongated octahedra.

  5. Information Theoretic Studies and Assessment of Space Object Identification

    Science.gov (United States)

    2014-03-24

    AFRL-OSR-VA-TR-2014-0119 INFORMATION THEORETIC STUDIES AND ASSESMENTS OF SPACE-OBJECT IDENTIFICATION Sudhakar Prasad UNIVERSITY OF NEW MEXICO Final... computational -imaging approach to encoding the field depth of a target using the rotation of a point-spread function based on the orbital angular momentum (OAM... Computing the statistical entropy and associated MI requires the evaluation of statistical averages of logarithms of PDs and their ratios, as we have

  6. Theoretical Studies of Hydrogen Storage Alloys.

    Energy Technology Data Exchange (ETDEWEB)

    Jonsson, Hannes

    2012-03-22

    Theoretical calculations were carried out to search for lightweight alloys that can be used to reversibly store hydrogen in mobile applications, such as automobiles. Our primary focus was on magnesium based alloys. While MgH{sub 2} is in many respects a promising hydrogen storage material, there are two serious problems which need to be solved in order to make it useful: (i) the binding energy of the hydrogen atoms in the hydride is too large, causing the release temperature to be too high, and (ii) the diffusion of hydrogen through the hydride is so slow that loading of hydrogen into the metal takes much too long. In the first year of the project, we found that the addition of ca. 15% of aluminum decreases the binding energy to the hydrogen to the target value of 0.25 eV which corresponds to release of 1 bar hydrogen gas at 100 degrees C. Also, the addition of ca. 15% of transition metal atoms, such as Ti or V, reduces the formation energy of interstitial H-atoms making the diffusion of H-atoms through the hydride more than ten orders of magnitude faster at room temperature. In the second year of the project, several calculations of alloys of magnesium with various other transition metals were carried out and systematic trends in stability, hydrogen binding energy and diffusivity established. Some calculations of ternary alloys and their hydrides were also carried out, for example of Mg{sub 6}AlTiH{sub 16}. It was found that the binding energy reduction due to the addition of aluminum and increased diffusivity due to the addition of a transition metal are both effective at the same time. This material would in principle work well for hydrogen storage but it is, unfortunately, unstable with respect to phase separation. A search was made for a ternary alloy of this type where both the alloy and the corresponding hydride are stable. Promising results were obtained by including Zn in the alloy.

  7. Theoretical Frameworks for Studying Female Marriage Migrants

    Science.gov (United States)

    Merali, Noorfarah

    2008-01-01

    Transnational marriages account for a significant proportion of family-based immigration to North America. An increasing number of immigrant men are choosing to marry women from their countries of origin, and an increasing number of nonimmigrant men are choosing to marry women from other countries. Existing studies on the experiences of foreign…

  8. Theoretical Study of Semiconductor Laser under Modulation

    Science.gov (United States)

    Boukari, O.; Hassine, L.; Dherbecourt, P.; Latry, O.; Ketata, M.; Bouchriha, H.

    2007-09-01

    In this paper we present a description of the chirp induced in a direct modulated DFB laser. Our study is follows two different approaches. The first approach is based on a resolution of the rate equations of laser; the second, on a simulation of a heterodyne system with the Optisystem software. This study enables us to visualize the chirp in the RF field. We also characterize it according to the injection current i(t) parameters, such as the amplitude and the frequency of the modulation. The aim of our study is to choose the appropriate values of these parameters, in order to use the direct modulated DFB laser as an optical tunable source for Coherent Optical Frequency Domain Reflectometry technique (C-OFDR). We demonstrate that the optical frequency of these lasers can be controlled via the injection current i(t) and it can be linearly swept (chirped) over some tens of gigahertz.

  9. Toward a theoretically based measurement model of the good life.

    Science.gov (United States)

    Cheung, C K

    1997-06-01

    A theoretically based conceptualization of the good life should differentiate 4 dimensions-the hedonist good life, the dialectical good life, the humanist good life, and the formalist good life. These 4 dimensions incorporate previous fragmentary measures, such as life satisfaction, depression, work alienation, and marital satisfaction, to produce an integrative view. In the present study, 276 Hong Kong Chinese husbands and wives responded to a survey of 13 indicators for these 4 good life dimensions. Confirmatory hierarchical factor analysis showed that these indicators identified the 4 dimensions of the good life, which in turn converged to identify a second-order factor of the overall good life. The model demonstrates discriminant validity in that the first-order factors had high loadings on the overall good life factor despite being linked by a social desirability factor. Analysis further showed that the second-order factor model applied equally well to husbands and wives. Thus, the conceptualization appears to be theoretically and empirically adequate in incorporating previous conceptualizations of the good life.

  10. Experimental and theoretical study of reflux condensation

    Energy Technology Data Exchange (ETDEWEB)

    Bakke, Knut

    1997-12-31

    This thesis studies the separation of gas mixtures in a reflux condenser. also called a dephlegmator. Reflux condensation is separation of a gas mixture, in reflux flow with condensing liquid, under continuous heat removal. A numerical model of a dephlegmator for binary mixtures was developed. The model may readily be extended to multi-component mixtures, as the solution method is based on a matrix solver. Separation of a binary mixture in a reflux condenser test rig is demonstrated. The test facility contains a single-tube test section that was designed and built as part of the project. Test mixtures of propane and n-butane were used, and a total of 15 experiments are reported. Limited degree of separation was achieved due to limited heat transfer area and narrow boiling point range of the test mixture. The numerical model reproduces the experimental data within reasonable accuracy. Deviation between calculated and measured properties is less than 6% of the measured temperature and less than 5% of the measured flow rate. The model is based on mechanistic models of physical processes and is not calibrated or tuned to fit the experimental data. The numerical model is applied to a number of separation processes. These case studies show that the required heat transfer area increases rapidly with increments in top product composition (light component). Flooding limits the amount of reflux liquid. The dephlegmator is suitable for separation of feed mixtures that are rich in light components. The gliding temperature in the dephlegmation process enables utilization of top product as refrigerant, with subsequent energy saving as a result. 61 refs., 50 figs., 34 tabs.

  11. Tuning the electronic and optical properties of NDT-based conjugated polymers by adopting fused heterocycles as acceptor units: a theoretical study.

    Science.gov (United States)

    Cheng, Na; Zhang, Changqiao; Liu, Yongjun

    2017-08-01

    Donor-acceptor conjugated polymers have been successfully applied in bulk heterojunction solar cell devices. Tuning their donor and acceptor units allows the design of new polymers with desired electronic and optical properties. Here, to screen new candidate polymers based on a newly synthesized donor unit, dithieo[2,3-d:2',3'-d']naphtho[1,2-b:3,4-b']dithiophene (NDT), a series of model polymers with different acceptor units were designed and denoted NDT-A 0 to NDT-A 12 , and the structures and optical properties of those polymers were investigated using DFT and TDDFT calculations. The results of the calculations revealed that the electronic and optical properties of these polymers depend on the acceptor unit present; specifically, their HOMO energies ranged from -4.89 to -5.38 eV, their HOMO-LUMO gaps ranged from 1.30 to 2.80 eV, and their wavelengths of maximum absorption ranged from 538 to 1212 nm. The absorption spectra of NDT-A 1 to NDT-A 6 , NDT-A 8 , NDT-A 9 , and NDT-A 12 occur within the visible region (NDT-A 7 , NDT-A 10 , and NDT-A 11 extend much further into the near-infrared region, implying that they absorb near-infrared light. These polymers could meet the requirements of donor units for use in tandem and ternary solar cells. Graphical abstract Theoretical calculations by TD-DFT reveal that the optical properties of NDT-based conjugated polymers can be well tuned by adopting different acceptor units, and these ploymers are potential donor materials for tandem and ternary solar cells.

  12. Theoretical bases analysis of scientific prediction on marketing principles

    OpenAIRE

    A.S. Rosohata

    2012-01-01

    The article presents an overview categorical apparatus of scientific predictions and theoretical foundations results of scientific forecasting. They are integral part of effective management of economic activities. The approaches to the prediction of scientists in different fields of Social science and the categories modification of scientific prediction, based on principles of marketing are proposed.

  13. Toward a P300 based Brain-Computer Interface for aphasia rehabilitation after stroke: Presentation of theoretical considerations and a pilot feasibility study

    Directory of Open Access Journals (Sweden)

    Sonja C Kleih

    2016-11-01

    Full Text Available People with post-stroke motor aphasia know what they would like to say but cannot express it through motor pathways due to disruption of cortical circuits. We present a theoretical background for our hypothesized connection between attention and aphasia rehabilitation and suggest why in this context, Brain-Computer Interfaces (BCI use might be beneficial for patients diagnosed with aphasia. Not only could BCI technology provide a communication tool, it might support neuronal plasticity by activating language circuits and thereby boost aphasia recovery. However, stroke may lead to heterogeneous symptoms that might hinder BCI use which is why the feasibility of this approach needed to be investigated first. In this pilot study, we included five participants diagnosed with post-stroke aphasia. Four participants were initially unable to use the visual P300 speller paradigm. By adjusting the paradigm to their needs, all participants could successfully learn to use the speller for communication with accuracies up to 100%. We describe necessary adjustments to the paradigm and present future steps to further investigate the here presented approach.

  14. Linking Theoretical Decision-making Mechanisms in the Simon Task with Electrophysiological Data: A Model-based Neuroscience Study in Humans.

    Science.gov (United States)

    Servant, Mathieu; White, Corey; Montagnini, Anna; Burle, Borís

    2016-10-01

    A current challenge for decision-making research is in extending models of simple decisions to more complex and ecological choice situations. Conflict tasks (e.g., Simon, Stroop, Eriksen flanker) have been the focus of much interest, because they provide a decision-making context representative of everyday life experiences. Modeling efforts have led to an elaborated drift diffusion model for conflict tasks (DMC), which implements a superimposition of automatic and controlled decision activations. The DMC has proven to capture the diversity of behavioral conflict effects across various task contexts. This study combined DMC predictions with EEG and EMG measurements to test a set of linking propositions that specify the relationship between theoretical decision-making mechanisms involved in the Simon task and brain activity. Our results are consistent with a representation of the superimposed decision variable in the primary motor cortices. The decision variable was also observed in the EMG activity of response agonist muscles. These findings provide new insight into the neurophysiology of human decision-making. In return, they provide support for the DMC model framework.

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

    Science.gov (United States)

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

    2014-12-01

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

  16. Theoretical and Experimental Studies in Accelerator Physics

    Energy Technology Data Exchange (ETDEWEB)

    Rosenzweig, James [Univ. of California, Los Angeles, CA (United States). Dept. of Physics and Astronomy

    2017-03-08

    . We note also that PBPL graduates remain as close elaborators for the program after leaving UCLA. The UCLA PBPL program is a foremost developer of on-campus facilities, such as the Neptune and Pegasus Laboratories, providing a uniquely strong environment for student-based research. In addition, the PBPL is a strong user of off-campus national lab facilities, such as SLAC FACET and NLCTA, and the BNL ATF. UCLA has also vigorously participated in the development of these facilities. The dual emphases on off- and on-campus opportunities permit the PBPL to address in an agile way a wide selection of cutting-edge research topics. The topics embraced by this proposal illustrate this program aspect well. These include: GV/m dielectric wakefield acceleration/coherent Cerenkov radiation experiments at FACET (E-201) and the ATF; synergistic laser-excited dielectric accelerator and light source development; plasma wakefield (PWFA) experiments on “Trojan horse” ionization injection (FACET E-210), quasi-nonlinear PWFA at BNL and the production at Neptune high transformer ratio plasma wakes; the inauguration of a new type of RF photoinjector termed “hybrid” at UCLA, and application to PWFA; space-charge dominated beam and cathode/near cathode physics; the study of advanced IFEL systems, for very high energy gain and utilization of novel OAM modes; the physcis of inverse Compton scattering (ICS), with applications to e+ production and γγ colliders; electron diffraction; and advanced beam diagnostics using coherent imaging techniques. These subjects are addressed under the leadership of PBPL director Prof. James Rosenzweig in Task A, and Prof. Pietro Musumeci in Task J, which was initiated following his OHEP Outstanding Junior Investigator award.

  17. Theoretical & Experimental Studies of Elementary Particles

    Energy Technology Data Exchange (ETDEWEB)

    McFarland, Kevin [Univ. of Rochester, NY (United States)

    2012-10-04

    Abstract High energy physics has been one of the signature research programs at the University of Rochester for over 60 years. The group has made leading contributions to experimental discoveries at accelerators and in cosmic rays and has played major roles in developing the theoretical framework that gives us our ``standard model'' of fundamental interactions today. This award from the Department of Energy funded a major portion of that research for more than 20 years. During this time, highlights of the supported work included the discovery of the top quark at the Fermilab Tevatron, the completion of a broad program of physics measurements that verified the electroweak unified theory, the measurement of three generations of neutrino flavor oscillations, and the first observation of a ``Higgs like'' boson at the Large Hadron Collider. The work has resulted in more than 2000 publications over the period of the grant. The principal investigators supported on this grant have been recognized as leaders in the field of elementary particle physics by their peers through numerous awards and leadership positions. Most notable among them is the APS W.K.H. Panofsky Prize awarded to Arie Bodek in 2004, the J.J. Sakurai Prizes awarded to Susumu Okubo and C. Richard Hagen in 2005 and 2010, respectively, the Wigner medal awarded to Susumu Okubo in 2006, and five principal investigators (Das, Demina, McFarland, Orr, Tipton) who received Department of Energy Outstanding Junior Investigator awards during the period of this grant. The University of Rochester Department of Physics and Astronomy, which houses the research group, provides primary salary support for the faculty and has waived most tuition costs for graduate students during the period of this grant. The group also benefits significantly from technical support and infrastructure available at the University which supports the work. The research work of the group has provided educational opportunities

  18. Strengthening Theoretical Testing in Criminology Using Agent-based Modeling.

    Science.gov (United States)

    Johnson, Shane D; Groff, Elizabeth R

    2014-07-01

    The Journal of Research in Crime and Delinquency ( JRCD ) has published important contributions to both criminological theory and associated empirical tests. In this article, we consider some of the challenges associated with traditional approaches to social science research, and discuss a complementary approach that is gaining popularity-agent-based computational modeling-that may offer new opportunities to strengthen theories of crime and develop insights into phenomena of interest. Two literature reviews are completed. The aim of the first is to identify those articles published in JRCD that have been the most influential and to classify the theoretical perspectives taken. The second is intended to identify those studies that have used an agent-based model (ABM) to examine criminological theories and to identify which theories have been explored. Ecological theories of crime pattern formation have received the most attention from researchers using ABMs, but many other criminological theories are amenable to testing using such methods. Traditional methods of theory development and testing suffer from a number of potential issues that a more systematic use of ABMs-not without its own issues-may help to overcome. ABMs should become another method in the criminologists toolbox to aid theory testing and falsification.

  19. Theoretical Studies of Small-System Thermodynamics in Energetic Materials

    Science.gov (United States)

    2016-01-06

    SECURITY CLASSIFICATION OF: This is a comprehensive theoretical research program to investigate the fundamental principles of small-system thermodynamics ...a.k.a. nanothermodynamics). The proposed work is motivated by our desire to better understand the fundamental dynamics and thermodynamics of...for Public Release; Distribution Unlimited Final Report: Theoretical Studies of Small-System Thermodynamics in Energetic Materials The views, opinions

  20. Theoretical study on ignition compensating temperature sensitivity

    Directory of Open Access Journals (Sweden)

    Mingfang Liu

    2015-09-01

    Full Text Available Temperature sensitivity of the propellant has significant influence on the interior ballistic performance of guns. Many physical and chemical approaches are employed to decrease this temperature sensitivity of the propellant. In this article, it is proposed that the temperature sensitivity of the propellant is changed by altering the factors required to ignition. A one-dimensional two-phase flow interior ballistic model is established to analyze the relation between ignition factors and temperature sensitivity. The simulation results show that the propellant temperature sensitivity is changed by altering the ignition factors. That is, the interior ballistic performance is affected by altering the size of fire hole, breaking liner pressure, and ignition location. Based on the simulation results, the temperature sensitivity can be controlled by matching of charges and intelligent control ignition system.

  1. Theoretical Studies Of Small Boson Clusters

    CERN Document Server

    Chen, Y

    2005-01-01

    This work uses the DVR method to study the vibrational states of small boson clusters. With the adiabatic hyperspherical approximation, the lower and upper bounds of the bound states of the helium trimer are calculated. The first fully converged 3-dimensional basis set variational calculation for this system is carried out using Pekeris coordinates and the Laguerre basis functions. Two bound states are found for the system, as well as a third state which might be an Efimov state. The same method is used to study the bound states and resonance states of the neon trimer using a realistic potential, and proved to be efficient and accurate.

  2. THEORETICAL STUDY OF CATALYTIC HYDROGENATION OF ...

    African Journals Online (AJOL)

    Preferred Customer

    Hydrogen. (H2). Figure 1. Drawings of molecules contained in the chemical systems studied. During the hydrogenation process of each molecule, one atom of the hydrogen molecule is turned to the oxygen atom O of the adsorbed molecule. At the beginning of process, the distance of OH between those both atoms was 10 ...

  3. Synthesis, Crystal Structure, Theoretical Study, The

    Indian Academy of Sciences (India)

    Supramolecular Isomerism in Nonmolecular Solids? A case study of Copper Pyridazine Halides J. Chem. Sci. 128 1687. 15. Chen C, Ma J F, Liu B, Yang J and Liu Y Y 2011 Two. Unusual 3D Copper(II) Coordination Polymers Con- structed by p-Sulfonated Calixarenes and Bis(triazolyl). Ligands Cryst. Growth Des. 11 4491.

  4. THEORETICAL STUDY ON ELECTRONIC STRUCTURES AND ...

    African Journals Online (AJOL)

    Preferred Customer

    Luminescent materials [1, 2] have extensive applications in medical diagnostics, molecular biology, aviation, and material science. The incorporation of boron atoms into extended organic π-systems is widely studied due to intriguing electronic and photophysical properties. These properties are commonly arisen from the ...

  5. Global Leadership Study: A Theoretical Framework

    Science.gov (United States)

    Perkins, Anne W.

    2009-01-01

    Traditional leadership theory and research courses do not adequately prepare students for cross-cultural leadership. This article notes six premises of Western theories and demonstrates the limitations of these premises in non-Western settings. A framework for the study of cross-cultural leadership, The Global Leadership-Learning Pyramid, is…

  6. Theoretical and experimental studies on the foundation theoretical and experimental studies on the foundation of mesomechanics

    Science.gov (United States)

    Chudnovsky, A.; Wu, S.

    1992-06-01

    The report summarizes a closely coupled experimental and theoretical investigation of various stages of Fracture Process: (1) accumulation of 'damage' on submicroscopical and microscopical scales leading to crack initiation; (2) slow (subcritical) crack growth and an evolution of the damage zone; (3) transition to dynamic crack growth and the catastrophic failure. The experimental part of the program is focused on the observation and quantitative characterization of damage preceding and accompanying crack initiation and growth. A special experimental setup for studying the fracture process under variable stress field is reported in Chapter 2. A leading role of crack-damage interaction in fracture process is well documented. A new formalism for solution of crack-microcrack array interaction problem and its successful implementation in the evaluation of crack layer driving forces is presented in Chapter 3. A new model of the process zone, which generalizes the well-known Dagdale-Barenblatt model is presented in Chapter 4. A new measure for material toughness and the prediction of R-curve behavior illustrate the practical application of our model. Experimental examinations of our model under various test conditions are reported in Chapters 4, 5 and 6. The development of the constitutive equations for Crack Layer evolution and their experimental examinations under stress relaxation, fatigue and creep conditions are reported in Chapters 5 and 6. An accelerated test procedure and the formulation of crack layer instability criteria as a substitution for the conventional fracture toughness parameters are also discussed in Chapter 6.

  7. Theoretical study of a molecular turbine.

    Science.gov (United States)

    Perez-Carrasco, R; Sancho, J M

    2013-10-01

    We present an analytic and stochastic simulation study of a molecular engine working with a flux of particles as a turbine. We focus on the physical observables of velocity, flux, power, and efficiency. The control parameters are the external conservative force and the particle densities. We revise a simpler previous study by using a more realistic model containing multiple equidistant vanes complemented by stochastic simulations of the particles and the turbine. Here we show that the effect of the thermal fluctuations into the flux and the efficiency of these nanometric devices are relevant to the working scale of the system. The stochastic simulations of the Brownian motion of the particles and turbine support the simplified analytical calculations performed.

  8. Theoretical Study of White Dwarf Double Stars

    Science.gov (United States)

    Hira, Ajit; Koetter, Ted; Rivera, Ruben; Diaz, Juan

    2015-04-01

    We continue our interest in the computational simulation of the astrophysical phenomena with a study of gravitationally-bound binary stars, composed of at least one white dwarf star. Of particular interest to astrophysicists are the conditions inside a white dwarf star in the time frame leading up to its explosive end as a Type Ia supernova, for an understanding of the massive stellar explosions. In addition, the studies of the evolution of white dwarfs could serve as promising probes of theories of gravitation. We developed FORTRAN computer programs to implement our models for white dwarfs and other stars. These codes allow for different sizes and masses of stars. Simulations were done in the mass interval from 0.1 to 2.0 solar masses. Our goal was to obtain both atmospheric and orbital parameters. The computational results thus obtained are compared with relevant observational data. The data are further analyzed to identify trends in terms of sizes and masses of stars. We hope to extend our computational studies to blue giant stars in the future. Research Supported by National Science Foundation.

  9. A Randomized Controlled Trial of a Theoretically-Based Behavioral Nutrition Intervention for Community Elders: Lessons Learned from the Behavioral Nutrition Intervention for Community Elders Study

    OpenAIRE

    Locher, JL; Vickers, KS; Buys, DR; Ellis, A; Lawrence, JC; Newton, LE; Roth, DL; Ritchie, CS; Bales, CW

    2013-01-01

    Older adults with multiple comorbidities are often undernourished or at high risk for becoming so, especially after a recent hospitalization. Randomized controlled trials of effective, innovative interventions are needed to support evidence-based approaches for solving nutritional problems in this population. Self-management approaches where participants select their own behavioral goals can enhance success of interventions. The purpose of this study was to evaluate the feasibility and effica...

  10. New insights into the mechanism of the Schiff base hydrolysis catalyzed by type I dehydroquinate dehydratase from S. enterica: a theoretical study.

    Science.gov (United States)

    Yao, Yuan; Li, Ze-Sheng

    2012-09-21

    The reaction pathway of Schiff base hydrolysis catalyzed by type I dehydroquinate dehydratase (DHQD) from S. enterica has been studied by performing molecular dynamics (MD) simulations and density functional theory (DFT) calculations and the corresponding potential energy profile has also been identified. On the basis of the results, the catalytic hydrolysis process for the wild-type enzyme consists of three major reaction steps, including nucleophilic attack on the carbon atom involved in the carbon-nitrogen double bond of the Schiff base intermediate by a water molecule, deprotonation of the His143 residue, and dissociation between the product and the Lys170 residue of the enzyme. The remarkable difference between this and the previously proposed reaction mechanism is that the second step here, absent in the previously proposed reaction mechanism, plays an important role in facilitating the reaction through a key proton transfer by the His143 residue, resulting in a lower energy barrier. Comparison with our recently reported results on the Schiff base formation and dehydration processes clearly shows that the Schiff base hydrolysis is rate-determining in the overall reaction catalyzed by type I DHQD, consistent with the experimental prediction, and the calculated energy barrier of ∼16.0 kcal mol(-1) is in good agreement with the experimentally derived activation free energy of ∼14.3 kcal mol(-1). When the imidazole group of His143 residue is missing, the Schiff base hydrolysis is initiated by a hydroxide ion in the solution, rather than a water molecule, and both the reaction mechanism and the kinetics of Schiff base hydrolysis have been remarkably changed, clearly elucidating the catalytic role of the His143 residue in the reaction. The new mechanistic insights obtained here will be valuable for the rational design of high-activity inhibitors of type I DHQD as non-toxic antimicrobials, anti-fungals, and herbicides.

  11. Theoretical Studies of Strong Correlations in Cuprates

    Science.gov (United States)

    Mistark, Peter

    This thesis presents work that has been done to describe the high temperature superconducting cuprates by going beyond first principles calculations using the Hubbard model with (pi,pi) antiferromagnetic and BCS superconducting order. The unique approach here is to fit the Hubbard model to either first principles or experimental band structure and obtain electronic structure properties by self consisting the antiferromagnetic and superconducting gaps as well as self consistently computing self energy corrections. The self energy corrections are determined through the QPGW model which correctly describes the cuprates as having intermediate coupling of electrons. These methods of modeling cuprates are used to describe the experimental results of spectroscopies such as photoemission and scanning tunneling spectroscopy. The first topic presented here studies the one, three, and four band versions of the Hubbard model. It is shown that, in the three and four band model, by fitting the tight binding parameters to first principles calculations and the antiferromagnetic gap to experimental gap measurements, cuprates should be described as charge transfer insulators instead of Mott insulators which is predicted by one band models. The one, three, and four band models with parameters fit to experiment predict a negative electronic compressibility. This phenomenon is shown to be due to a dramatic decrease in the Hubbard U with increased electron doping away from half filling. Switching focus to hole doped cuprates, the addition of superconducting order reveals a property known as Fermi surface free superconductivity. Fermi surface free superconductivity drives a topological transition from open to closed Fermi surfaces in the hole doped cuprates. STM measurements of the local density of states on hole doped cuprates show a gap filling rather than a gap closing with increased doping. A model of nanoscale phase separation in conjunction with a Coulomb gap which describes stripe

  12. Theoretical studies of the marine sulfur cycle

    Science.gov (United States)

    Toon, Owen B.; Kasting, James B.; Liu, May S.

    1985-01-01

    Several reduced sulfur compounds are produced by marine organisms and then enter the atmosphere, where they are oxidized and ultimately returned to the ocean or the land. The oceanic dimethyl sulfide (DMS) flux, in particular, represents a significant fraction of the annual global sulfur input to the atmosphere. In the atmosphere, this gas is converted to sulfur dioxide (SO2), methane sulfonic acid, and other organic acids which are relatively stable and about which little is known. SO2 is a short lived gas which, in turn, is converted to sulfuric acid and other sulfate compounds which contribute significantly to acid rain. Because of the complexity of the sulfur system, it is not well understood even in the unperturbed atmosphere. However, a number of new observations and experiments have led to a significant increase in the understanding of this system. A number of one dimensional model experiments were conducted on the gas phase part of the marine sulfur cycle. The results indicate the measured concentration of DMS and the amplitude of its diurnal cycle are in agreement with estimates of its global flux. It was also found that DMS can make a large contribution to the background SO2 concentration in the free troposphere. Estimates of CS2 concentrations in the atmosphere are inconsistent with estimated fluxes; however, measured reaction rates are consistent with the observed steep tropospheric gradient in CS2. Observations of CS2 are extremely sparse. Further study is planned.

  13. Theoretical studies of homogeneous catalysts mimicking nitrogenase.

    Science.gov (United States)

    Sgrignani, Jacopo; Franco, Duvan; Magistrato, Alessandra

    2011-01-10

    The conversion of molecular nitrogen to ammonia is a key biological and chemical process and represents one of the most challenging topics in chemistry and biology. In Nature the Mo-containing nitrogenase enzymes perform nitrogen 'fixation' via an iron molybdenum cofactor (FeMo-co) under ambient conditions. In contrast, industrially, the Haber-Bosch process reduces molecular nitrogen and hydrogen to ammonia with a heterogeneous iron catalyst under drastic conditions of temperature and pressure. This process accounts for the production of millions of tons of nitrogen compounds used for agricultural and industrial purposes, but the high temperature and pressure required result in a large energy loss, leading to several economic and environmental issues. During the last 40 years many attempts have been made to synthesize simple homogeneous catalysts that can activate dinitrogen under the same mild conditions of the nitrogenase enzymes. Several compounds, almost all containing transition metals, have been shown to bind and activate N₂ to various degrees. However, to date Mo(N₂)(HIPTN)₃N with (HIPTN)₃N= hexaisopropyl-terphenyl-triamidoamine is the only compound performing this process catalytically. In this review we describe how Density Functional Theory calculations have been of help in elucidating the reaction mechanisms of the inorganic compounds that activate or fix N₂. These studies provided important insights that rationalize and complement the experimental findings about the reaction mechanisms of known catalysts, predicting the reactivity of new potential catalysts and helping in tailoring new efficient catalytic compounds.

  14. Theoretical Studies of Homogeneous Catalysts Mimicking Nitrogenase

    Directory of Open Access Journals (Sweden)

    Alessandra Magistrato

    2011-01-01

    Full Text Available The conversion of molecular nitrogen to ammonia is a key biological and chemical process and represents one of the most challenging topics in chemistry and biology. In Nature the Mo-containing nitrogenase enzymes perform nitrogen ‘fixation’ via an iron molybdenum cofactor (FeMo-co under ambient conditions. In contrast, industrially, the Haber-Bosch process reduces molecular nitrogen and hydrogen to ammonia with a heterogeneous iron catalyst under drastic conditions of temperature and pressure. This process accounts for the production of millions of tons of nitrogen compounds used for agricultural and industrial purposes, but the high temperature and pressure required result in a large energy loss, leading to several economic and environmental issues. During the last 40 years many attempts have been made to synthesize simple homogeneous catalysts that can activate dinitrogen under the same mild conditions of the nitrogenase enzymes. Several compounds, almost all containing transition metals, have been shown to bind and activate N2 to various degrees. However, to date Mo(N2(HIPTN3N with (HIPTN3N= hexaisopropyl-terphenyl-triamidoamine is the only compound performing this process catalytically. In this review we describe how Density Functional Theory calculations have been of help in elucidating the reaction mechanisms of the inorganic compounds that activate or fix N2. These studies provided important insights that rationalize and complement the experimental findings about the reaction mechanisms of known catalysts, predicting the reactivity of new potential catalysts and helping in tailoring new efficient catalytic compounds.

  15. Theoretical study of cisplatin adsorption on silica

    Energy Technology Data Exchange (ETDEWEB)

    Simonetti, S., E-mail: ssimonet@uns.edu.ar [Departamento de Fisica and IFISUR, Universidad Nacional del Sur-CONICET, Av. Alem 1253, 8000 Bahia Blanca (Argentina); Departamentos de Ciencias Basicas e Ingenieria Mecanica, Universidad Tecnologica Nacional, 11 de Abril 461, 8000 Bahia Blanca (Argentina); Company, A. Diaz; Brizuela, G.; Juan, A. [Departamento de Fisica and IFISUR, Universidad Nacional del Sur-CONICET, Av. Alem 1253, 8000 Bahia Blanca (Argentina)

    2011-11-15

    The adsorption of cisplatin and its complexes, cis-[PtCl(NH{sub 3}){sub 2}]{sup +} and cis-[Pt(NH{sub 3}){sub 2}]{sup 2+}, on a SiO{sub 2}(1 1 1) hydrated surface has been studied by the Atom Superposition and Electron Delocalization method. The adiabatic energy curves for the adsorption of the drug and its products on the delivery system were considered. The electronic structure and bonding analysis were also performed. The molecule-surface interactions are formed at expenses of the OH surface bonds. The more important interactions are the Cl-H bond for cis-[PtCl{sub 2}(NH{sub 3}){sub 2}] and cis-[PtCl(NH{sub 3}){sub 2}]{sup +} adsorptions, and the Pt-O interaction for cis-[Pt(NH{sub 3}){sub 2}]{sup 2+} adsorption. The Cl p orbitals and Pt s, p y d orbitals of the molecule and its complexes, and the s H orbital and, the s and p orbitals of the O atoms of the hydrated surface are the main contribution to the surface bonds.

  16. Theoretical Studies of Elementary Hydrocarbon Species and Their Reactions

    Energy Technology Data Exchange (ETDEWEB)

    Allen, Wesley D. [Univ. of Georgia, Athens, GA (United States). Dept. of Chemistry. Center for Computational Quantum Chemistry; Schaefer, III, Henry F. [Univ. of Georgia, Athens, GA (United States). Dept. of Chemistry. Center for Computational Quantum Chemistry

    2015-11-14

    This is the final report of the theoretical studies of elementary hydrocarbon species and their reactions. Part A has a bibliography of publications supported by DOE from 2010 to 2016 and Part B goes into recent research highlights.

  17. 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.

    Science.gov (United States)

    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.

  18. A theoretical and experimental study of coplanar waveguide shunt stubs

    Science.gov (United States)

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

    1993-01-01

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

  19. THEORETICAL ANALYSIS STUDY OF FORMATION OF FUTURE LEGAL LAWYERS

    Directory of Open Access Journals (Sweden)

    Eugene Stepanovich Shevlakov

    2015-09-01

    Full Text Available The article deals with topical issues of formation of legal consciousness of future lawyers in high school. Obtained kinds of legal consciousness of future lawyers, determined its structure. Dedicated components of justice are mutually reinforcing, and provide an opportunity for further development of the personality of the future specialist, their personal growth.The purpose: to carry out theoretical analysis of the problem of formation of legal consciousness of future lawyers.The novelty is based. On the analysis of theoretical appro-aches of pedagogy, psychology, law, the notion of «lawfulness of the future of the law student», which is regarded as a form of social consciousness, which is a set of legal views and feelings, expressing the attitude to the law and legal phenomena that have regulatory in character and which includes know-ledge of legal phenomena and their evaluation from the point of view of fairness and justice, formed in the process of studying in the University.Results: this article analyzes different approaches to understanding the content and essence of the concept of legal consciousness of the legal profession. Define the types and structure of legal consciousness of future lawyers.

  20. Kinetic and theoretical studies of novel biodegradable thermo-sensitive xerogels based on PEG/PVP/silica for sustained release of enrofloxacin

    Science.gov (United States)

    Ebadi, Azra; Rafati, Amir Abbas; Bavafa, Sadeghali; Mohammadi, Masoumah

    2017-12-01

    This study involves the synthesis of a new silica-based colloidal hybrid system. In this new hybrid system, poly (ethylene glycol) (PEG) and thermo-sensitive amphiphilic biocompatible poly (vinyl pyrrolidone) (PVP) were used to create suitable storage for hydrophobic drugs. The possibility of using variable PVP/PEG molar ratios to modulate drug release rate from silica nanoparticles was a primary goal of the current research. In addition, an investigation of the drug release kinetic was conducted. To achieve this, silica nanoparticles were synthesized in poly (ethylene glycol) (PEG) and poly (vinyl pyrrolidone) (PVP) solution incorporated with enrofloxacin (EFX) (as a model hydrophobic drug), using a simple synthetic strategy of hybrid materials which avoided waste and multi-step processes. The impacts of PVP/PEG molar ratios, temperature, and pH of the release medium on release kinetic were investigated. The physicochemical properties of the drug-loaded composites were studied by Fourier transform infrared (FT-IR) spectra, scanning electron microscopy (SEM), and thermogravimetric analysis (TGA). In vitro drug release studies demonstrated that the drug release rate, which was evaluated by analyzing the experimental data with seven kinetic models in a primarily non-Fickian diffusion-controlled process, aligned well with both Ritger-Peppas and Sahlin-Peppas equations.

  1. Can electroporation previous to radiofrequency hepatic ablation enlarge thermal lesion size? A feasibility study based on theoretical modelling and in vivo experiments.

    Science.gov (United States)

    Trujillo, Macarena; Castellví, Quim; Burdío, Fernando; Sánchez Velazquez, Patricia; Ivorra, Antoni; Andaluz, Anna; Berjano, Enrique

    2013-05-01

    The aim of this study was to assess the feasibility of a hybrid ablative technique based on applying electroporation (EP) pulses just before conducting radiofrequency ablation (RFA). The rationale was that the EP-induced reduction in blood perfusion could be sufficient to reduce the thermal sink effect and hence to increase the coagulation volume in comparison to that created exclusively by RFA. A modelling study and in vivo experimental study were used. A Cool-tip RF applicator was used both for EP and RFA. Overall, the results did not show any synergy effect from using the hybrid technique. Applying EP pulses prior to RFA did not increase the coagulation zone obtained and the lesions were almost identical. Additional computer simulations provided an explanation for this; the effect of reducing blood perfusion by thermal damage during RFA completely masks the effect of reducing blood perfusion by EP. This is because both thermal damage and EP affect the same zone, i.e. the tissue around the electrode. Our computer modelling and in vivo experimental findings suggest that the combination of EP and RFA with monopolar applicators does not provide an additional benefit over the use of RFA alone.

  2. Experimental and theoretical study of metal combustion in oxygen flows

    CERN Document Server

    El-Rabii, Hazem; Muller, Maryse

    2016-01-01

    The effects of oxygen flow speed and pressure on the iron and mild steel combustion are investigated experimentally and theoretically. The studied specimens are vertical cylindrical rods subjected to an axial oxygen flow and ignited at the upper end by laser irradiation. Three main stages of the combustion process have been identified experimentally: (1) Induction period, during which the rod is heated until an intensive metal oxidation begins at its upper end; (2) Static combustion, during which a laminar liquid "cap" slowly grows on the upper rod end; and, after the liquid cap detachment from the sample, (3) Dynamic combustion, which is characterized by a rapid metal consumption and turbulent liquid motions. An analytical description of these stages is given. In particular, a model of the dynamic combustion is constructed based on the turbulent oxygen transport through the liquid metal-oxide flow. This model yields a simple expression for the fraction of metal burned in the process, and allows one to calcul...

  3. Electron transport through a quantum interferometer: a theoretical study

    Science.gov (United States)

    Maiti, Santanu K.

    2010-05-01

    In the present work, we explore the properties of electron transport through a quantum interferometer attached symmetrically to two one-dimensional semi-infinite metallic electrodes, namely the source and the drain. The interferometer is made up of two sub-rings where individual sub-rings are penetrated by the Aharonov-Bohm (AB) fluxes phi1 and phi2, respectively. We adopt a simple tight-binding framework to describe the model, and all the calculations are done based on the single-particle Green's function formalism. Our exact numerical calculations describe two-terminal conductance and current as functions of the interferometer-to-electrode coupling strength, magnetic fluxes threaded by left and right sub-rings of the interferometer and the difference of these two fluxes. Our theoretical results reveal several interesting features of electron transport across the interferometer, and these aspects may be utilized to study electron transport in AB geometries.

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

    Energy Technology Data Exchange (ETDEWEB)

    Moon, Juhyuk, E-mail: juhyuk.moon@stonybrook.edu [Civil Engineering Program, Department of Mechanical Engineering, Stony Brook University, NY 11794 (United States); Yoon, Seyoon [School of Engineering, Kings College, University of Aberdeen, Aberdeen AB24 3UE (United Kingdom); Monteiro, Paulo J.M. [Department of Civil and Environmental Engineering, University of California, Berkeley, CA 94720 (United States)

    2015-05-15

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

  5. Theoretical and Experimental Study of Plasmonic Polymer Solar Cells

    DEFF Research Database (Denmark)

    Mirsafaei, Mina; Adam, Jost; Madsen, Morten

    The organic bulk hetero-junction solar cell has remarkable advantages such as low cost, mechanical flexibility and simple process techniques. Recently, low-band gap photoactive materials have obtained a significant attention due to their potential to absorb a wider range of the solar spectrum...... to attain higher power conversion efficiencies. Many low-band gap photoactive materials, however, still show a relatively low external quantum efficiency of less than 60% [1]. One possible approach to improve the device performance is to increase the light absorption in the active layer. This may, amongst...... other approaches, be achieved by using nano- or micro-structures that trap light at specific wavelengths [2], or by using the localized surface plasmon resonance effect of metal nanoparticles in the devices. In this work, we theoretically studied planar polymer solar cell based on finite-difference time...

  6. A randomized controlled trial of a theoretically based behavioral nutrition intervention for community elders: Lessons learned from the B-NICE study

    Science.gov (United States)

    Locher, Julie L.; Vickers, Kristin S.; Buys, David R.; Ellis, Amy C.; Lawrence, Jeannine C.; Newton, Laura; Roth, David L.; Ritchie, Christine S.; Bales, Connie W.

    2013-01-01

    Background Older adults with multiple co-morbidities are often undernourished or at high risk for becoming so, especially following a recent hospitalization. Randomized controlled trials of effective, innovative interventions are needed to support evidence-based approaches for solving nutritional problems in this population. Self-management approaches where participants select their own behavioral goals may enhance success of interventions. Objective The purpose of this study was to evaluate the feasibility and efficacy of a multi-level self-management intervention to improve nutritional status in a group of high-risk older adults. Design The Behavioral Nutrition Intervention for Community Elders (B-NICE) trial used a prospective randomized controlled design to determine whether the intervention, compared to standard care, maintained or increased caloric intake (depending on baseline body mass index) and, consequently, stabilized or increased body weight. Participants/Settings Participants were 34 Medicare-eligible, ≥65 years old, homebound, adults who were consuming insufficient calories and/or had a history of weight loss ≥ 2.5% over 6 months. The intervention took place within participants’ homes. Main Outcome Measures Outcome measures, including energy intake (based upon collection of 3 24-hr dietary recalls) and body weights were assessed at baseline and at 60 days post-randomization. Statistical Analyses Performed The primary analyses included analyses of covariance and Pearson’s chi square. We hypothesized that the intervention would result in increased caloric intake and weight gain in underweight older adults and increased or stabilized caloric intake and weight for everyone else. Results The intervention was feasible; however it did not result in differences between groups for desired outcomes of either caloric intake or body weight. Conclusions Future interventions might either deliberately involve caregivers or reduce burden for both patients

  7. A set theoretic approach to object-based image restoration

    Science.gov (United States)

    Fan, Xin; Huang, Hua; Qi, Chun; Liang, Dequn

    2005-03-01

    The approaches that analyze local characteristics of an image to impose constraints are prevailing in image restoration, but they are less effective in the cases of severe degradation and heavy noise corruption. In this paper, we incorporate the common characteristics that the images of a class of objects present into image restoration, termed as object-based image restoration. The characteristics are represented as deterministic sets, which is combined with the set describing the image degradation model in a set theoretic formulation. A parallel subgradient projection algorithm is applied to find the solution in the intersection of these sets. Experiments performed on frontal face images show the improved performance of the approach in both mentioned cases, by comparing with local analysis based algorithms. With the concise formulation and the efficient algorithm, the object-based restoration can be implemented with ease and resolved with less complexity.

  8. Structural order in ultrathin films of the monolayer protected clusters based upon 4 nm gold nanocrystals: an experimental and theoretical study.

    Science.gov (United States)

    Bhattarai, Nabraj; Khanal, Subarna; Bahena, Daniel; Olmos-Asar, Jimena A; Ponce, Arturo; Whetten, Robert L; Mariscal, Marcelo M; Jose-Yacaman, Miguel

    2014-09-14

    The structural order in ultrathin films of monolayer protected clusters (MPCs) is important in a number of application areas but can be difficult to demonstrate by conventional methods, particularly when the metallic core dimension, d, is in the intermediate size-range, 1.5 < d < 5.0 nm. Here, improved techniques for the synthesis of monodisperse thiolate-protected gold nanoparticles have made possible the production of dodecane-thiolate saturated ∼4 ± 0.5 nm Au clusters with single-crystal core structure and morphology. An ultrathin ordered film or superlattice of these nanocrystal-core MPCs is prepared and investigated using aberration corrected scanning/transmission electron microscopy (STEM) which allowed imaging of long-range hexagonally ordered superlattices of the nanocrystals, separated by the thiolate groups. The lattice constants determined by direct imaging are in good agreement with those determined by small-angle electron diffraction. The STEM image revealed the characteristic grain boundary (GB) with sigma (Σ) 13 in the interface between two crystals. The formation and structures found are interpreted on the basis of theoretical calculations employing molecular dynamics (MD) simulations and coarse-grained (CG) approach.

  9. Structural Order in Ultrathin Films of the Monolayer Protected Clusters Based Upon 4-nm Gold Nanocrystals: An Experimental and Theoretical Study

    Science.gov (United States)

    Bhattarai, Nabraj; Khanal, Subarna; Bahena, Daniel; Olmos-Asar, Jimena A.; Ponce, Arturo; Whetten, Robert L.; Mariscal, Marcelo M.; Jose-Yacaman, Miguel

    2014-01-01

    The structural order in ultrathin films of monolayer protected clusters (MPCs) is important in a number of application areas but can be difficult to demonstrate by conventional methods, particularly when the metallic core dimension, d, is in the intermediate size-range, 1.5 < d < 5.0 nm. Here, improved techniques for the synthesis of monodisperse thiolate-protected gold nanoparticles have made possible the production of dodecane-thiolate saturated ~ 4 ± 0.5 nm Au clusters with single-crystal core structure and morphology. An ultrathin ordered film or superlattice of these nanocrystal-core MPCs is prepared and investigated using aberration corrected scanning/transmission electron microscopy (STEM) which allowed imaging of long-range hexagonally ordered superlattices of the nanocrystals, separated by the thiolate groups. The lattice constants determined by direct imaging are in good agreement with those determined by small-angle electron diffraction. The STEM image revealed the characteristic grain boundary (GB) with sigma (Σ) 13 in the interface between two crystals. The formation and structures found are interpreted on the basis of theoretical calculations employing molecular dynamics (MD) simulations and coarse-grained (CG) approach. PMID:24875295

  10. Cross-fire doses from {beta}-emitting radionuclides in targeted radiotherapy. A theoretical study based on experimentally measured tumor characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Enger, S A; Carlsson, J; Lundqvist, H [Division of Biomedical Radiation Sciences, Department of Oncology, Radiology and Clinical Immunology, Rudbeck Laboratory, Uppsala University, SE-751 85 Uppsala (Sweden); Hartman, T [Svedberg Laboratory, Uppsala University, SE-751 21 Uppsala (Sweden)], E-mail: shirin.enger@bms.uu.se

    2008-04-07

    A mathematical model based upon histological findings of cell cluster distributions in primary breast cancers and lymph node metastases was developed. The model is unique because it accounts for tumor cell cluster formations within both primary tumors and metastases. The importance of inter-cell cluster cross-fire radiation dose for {beta}-emitting radionuclides of different energies was studied. The cell clusters were simulated as spheres with 15, 25 and 50 {mu}m radii having a homogeneous radioactivity distribution. The self-dose as well as the dose distribution around the spheres was calculated for seven radionuclides, {sup 90}Y, {sup 188}Re, {sup 32}P, {sup 186}Re, {sup 159}Gd, {sup 131}I and {sup 177}Lu using the GEANT4 Monte Carlo code. Generally, the self-dose was decreasing with increasing energy of the emitted beta particles. An exception was {sup 188}Re which, compared to {sup 32}P, had higher beta energy as well as higher self-dose. This was due to the higher emission of conversion and Auger electrons in the {sup 188}Re-decay. When the cell clusters had a mean distance that was shorter than the maximum range of {beta}-particles, then the inter-cluster cross-fire radiation contributed significantly to the absorbed dose. Thus, high-energy {beta}-particles may, in spite of a low self-dose to single clusters, still be favorable to use due to the contribution of inter-cluster cross-fire radiation.

  11. Theoretical study of the structure and reactivity of lanthanide and actinide based organometallic complexes; Etude theorique de la structure et de la reactivite de complexes organometalliques de lanthanides et d'actinides

    Energy Technology Data Exchange (ETDEWEB)

    Barros, N

    2007-06-15

    In this PhD thesis, lanthanide and actinide based organometallic complexes are studied using quantum chemistry methods. In a first part, the catalytic properties of organo-lanthanide compounds are evaluated by studying two types of reactions: the catalytic hydro-functionalization of olefins and the polymerisation of polar monomers. The reaction mechanisms are theoretically determined and validated, and the influence of possible secondary non productive reactions is envisaged. A second part focuses on uranium-based complexes. Firstly, the electronic structure of uranium metallocenes is analysed. An analogy with the uranyl compounds is proposed. In a second chapter, two isoelectronic complexes of uranium IV are studied. After validating the use of DFT methods for describing the electronic structure and the reactivity of these compounds, it is shown that their reactivity difference can be related to a different nature of chemical bonding in these complexes. (author)

  12. Unsupervised active learning based on hierarchical graph-theoretic clustering.

    Science.gov (United States)

    Hu, Weiming; Hu, Wei; Xie, Nianhua; Maybank, Steve

    2009-10-01

    Most existing active learning approaches are supervised. Supervised active learning has the following problems: inefficiency in dealing with the semantic gap between the distribution of samples in the feature space and their labels, lack of ability in selecting new samples that belong to new categories that have not yet appeared in the training samples, and lack of adaptability to changes in the semantic interpretation of sample categories. To tackle these problems, we propose an unsupervised active learning framework based on hierarchical graph-theoretic clustering. In the framework, two promising graph-theoretic clustering algorithms, namely, dominant-set clustering and spectral clustering, are combined in a hierarchical fashion. Our framework has some advantages, such as ease of implementation, flexibility in architecture, and adaptability to changes in the labeling. Evaluations on data sets for network intrusion detection, image classification, and video classification have demonstrated that our active learning framework can effectively reduce the workload of manual classification while maintaining a high accuracy of automatic classification. It is shown that, overall, our framework outperforms the support-vector-machine-based supervised active learning, particularly in terms of dealing much more efficiently with new samples whose categories have not yet appeared in the training samples.

  13. THEORETICAL STUDY (AB INITIO AND DFT METHODS) ON ...

    African Journals Online (AJOL)

    We considered several ionization reactions and equilibriums in water that constitute the indispensable theoretical ... of these indicators also have the typical properties of acid-base indicators and the color changes are the result of the ... acidic and basic properties of the XO molecule, which can form various complexes, the.

  14. Development of a Theoretical Monitoring System Design for a HLW Repository Based on the 'MoDeRn Monitoring Workflow' (A Case Study) - 12044

    Energy Technology Data Exchange (ETDEWEB)

    Jobmann, M. [DBE TECHNOLOGY GmbH, Eschenstrasse 55, D-31224 Peine (Germany); Schroeder, T.J. [Nuclear Research and Consultancy Group - NRG, P.O. Box 25, NL-1755 ZG Petten (Netherlands); White, M. [Galson Sciences Limited, 5 Grosvenor House, Melton Road, Oakham, LE15 6AX (United Kingdom)

    2012-07-01

    In this paper, a generic German disposal concept in rock salt is used as an example to discuss the design of a repository monitoring system. The approach used is based on a generic structured approach to monitoring - the MoDeRn Monitoring Workflow - which is being developed and tested as part of an on-going European Commission Seventh Framework project. As a first step in the study, the requirements on the monitoring program were identified through consideration of the national context, including regulatory guidelines, host rock properties and waste to be disposed of. These are stated as general monitoring objectives. An analysis of the German safety concept for safe confinement of the radioactive waste allows these general objectives to be converted into specific sub-objectives, and for the sub-objectives to be related to specific monitoring processes and parameters. The safety concept identified the key safety components, each of them having specific associated safety functions. The safety functions can be related to the list of features, events and processes (FEPs) that contains all processes related to the future repository evolution. By screening the FEP list, all processes that potentially can affect the safety functions have been identified. In a next step the parameters that would be affected by the individual processes were determined, leading to a preliminary list of parameters to be monitored. By evaluating available techniques and monitoring equipment, this preliminary list was investigated with respect to its technical feasibility at the intended locations. Prior to final system selection, potential impacts of the monitoring system on safety or other measurements are evaluated. To avoid potential pathways for fluids that may compromise the integrity of a barrier, considerations on the application of wireless data transmission systems and techniques for autonomous, long-term power supply were given. (authors)

  15. MULTIMEDIA LEARNING METHODS IN THE STUDY OF THEORETICAL MECHANICS

    Directory of Open Access Journals (Sweden)

    А.Р. Kudin

    2013-03-01

    Full Text Available This Article is dedicated to the development of the modern methodological foundation based on ICT to support the teaching process of theoretical mechanics in pedagogical universities in the "Mathematics" specialty. Proposed metodological system is based on methodological multimedia teaching complex, made of internet-capable software products. The Paper covers the methodological issues of using individual elements of the complex at various stages of the learning process.

  16. An Activity Theoretical Approach to Social Interaction during Study Abroad

    Science.gov (United States)

    Shively, Rachel L.

    2016-01-01

    This case study examines how one study abroad student oriented to social interaction during a semester in Spain. Using an activity theoretical approach, the findings indicate that the student not only viewed social interaction with his Spanish host family and an expert-Spanish-speaking age peer as an opportunity for second language (L2) learning,…

  17. Theoretical study (ab initio and DFT methods) on acidic dissociation ...

    African Journals Online (AJOL)

    Analytical measurement of materials requires exact knowledge of their acid dissociation constant (pKa) values. In recent years, quantum mechanical calculations have been extensively used to study of acidities in the aqueous solutions and the results were compared with the experimental values. In this study, a theoretical ...

  18. Diffusion in liquids a theoretical and experimental study

    CERN Document Server

    Tyrrell, H J V

    1984-01-01

    Diffusion in Liquids: A Theoretical and Experimental Study aims to discuss the principles, applications, and advances in the field of diffusion, thermal diffusion, and thermal conduction in liquid systems. The book covers topics such as the principles of non-equilibrium thermodynamics; diffusion in binary and multicompetent systems; and experimental methods of studying diffusion processes in liquids. Also covered in the book are topics such as the theoretical interpretations of diffusion coefficients; hydrodynamic and kinetic theories; and diffusion in electrolyte systems. The text is recommen

  19. Theoretical and Methodological Perspectives on Designing Video Studies of Interaction

    Directory of Open Access Journals (Sweden)

    Anna-Lena Rostvall

    2005-12-01

    Full Text Available In this article the authors discuss the theoretical basis for the methodological decisions made during the course of a Swedish research project on interaction and learning. The purpose is to discuss how different theories are applied at separate levels of the study. The study is structured on three levels, with separate sets of research questions and theoretical concepts. The levels reflect a close-up description, a systematic analysis, and an interpretation of how teachers and students act and interact. The data consist of 12 hours of video-recorded and transcribed music lessons from high school and college. Through a multidisciplinary theoretical framework, the general understanding of teaching and learning in terms of interaction can be widened. The authors also present a software tool developed to facilitate the processes of transcription and analysis of the video data.

  20. DNA Electronic Circular Dichroism on the Inter-Base Pair Scale: An Experimental-Theoretical Case Study of the AT Homo-Oligonucleotide.

    Science.gov (United States)

    Di Meo, Florent; Pedersen, Morten N; Rubio-Magnieto, Jenifer; Surin, Mathieu; Linares, Mathieu; Norman, Patrick

    2015-02-05

    A successful elucidation of the near-ultraviolet electronic circular dichroism spectrum of a short double-stranded DNA is reported. Time-dependent density functional theory methods are shown to accurately predict spectra and assign bands on the microscopic base-pair scale, a finding that opens the field for using circular dichroism spectroscopy as a sensitive nanoscale probe of DNA to reveal its complex interactions with the environment.

  1. Ionic liquid based on α-amino acid anion and N7,N9-dimethylguaninium cation ([dMG][AA]): theoretical study on the structure and electronic properties.

    Science.gov (United States)

    Shakourian-Fard, Mehdi; Fattahi, Alireza; Bayat, Ahmad

    2012-06-07

    The interactions between five amino acid based anions ([AA](-) (AA = Gly, Phe, His, Try, and Tyr)) and N7,N9-dimethylguaninium cation ([dMG](+)) have been investigated by the hybrid density functional theory method B3LYP together with the basis set 6-311++G(d,p). The calculated interaction energy was found to decrease in magnitude with increasing side-chain length in the amino acid anion. The interaction between the [dMG](+) cation and [AA](-) anion in the most stable configurations of ion pairs is a hydrogen bonding interaction. These hydrogen bonds (H bonds) were analyzed by the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis. Finally, several correlations between electron densities in bond critical points of hydrogen bonds and interaction energy as well as vibrational frequencies in the most stable configurations of ion pairs have been checked.

  2. Theoretical studies of the spin-Hamiltonian parameters for the ...

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 70; Issue 4. Theoretical studies of the spin-Hamiltonian parameters for the orthorhombic Pr4+ centers in Sr2CeO4 ... Author Affiliations. Wen-Lin Feng1. Department of Applied Physics, Chongqing Institute of Technology, Chongqing 400050, People Republic of China ...

  3. Trends In The Study Of Language Variation:Theoretical And ...

    African Journals Online (AJOL)

    Register study, stylistics, sociolinguistics, discourse analysis, and English for specific purposes all deal with language variation. This can be gleaned from several perspectives. In this paper, however, we have tried to look at the issue of variation from two main perspectives namely: the theoretical and the taxonomic.

  4. An experimental and theoretical study of oligo- and polyelectrolyte adsorption

    NARCIS (Netherlands)

    Schee, van der H.A.

    1984-01-01

    The purpose of this study is the description of the behaviour of a model polyelectrolyte near a model interface.

    Chapter 1 gives a general background and the outline of the investigations.

    The chapters 2 and 3 comprise the theoretical parts. Chapter 2 considers the applicability of

  5. THEORETICAL STUDY (AB INITIO AND DFT METHODS) ON ...

    African Journals Online (AJOL)

    Theoretical study on acidic dissociation constant of xylenol orange in aqueous solution. Bull. Chem. Soc. Ethiop. 2017, 31(1). 129 modeled. Hartree-Fock ab initio and density functional geometry optimizations were performed with the Gaussian 09 program. The optimizations were done using HF/6-31+G(d) method. The.

  6. Theoretical study of catalytic hydrogenation of oxirane and its methyl ...

    African Journals Online (AJOL)

    C3H6O) is its methyl derivative. Theoretical studies on catalytic hydrogenation of both compounds, in presence of aluminium chloride (AlCl3) catalyst, are carried out. The products of reactions are ethanol and propan-1-ol from oxirane and ...

  7. Theoretical study on the molecular and crystal structures of nitrogen ...

    Indian Academy of Sciences (India)

    mainly contributed by the p orbital of N atom and the valence band (HOCO) from the p orbital of F atom. Keywords. Molecular; crystal; structure; property; theoretical study. 1. Introduction ... the global search was confined to these groups only. By analyzing the simulation trajectory of molecular packing within seven space ...

  8. Piezoelectricity in quasicrystals: A group-theoretical study

    Indian Academy of Sciences (India)

    and tabulated employing a compact notation. The results of this group-theoretical study are briefly discussed. Keywords. Quasicrystals; pentagonal and icosahedral point groups; piezoelectricity; non-vanishing and independent tensor coefficients; irreducible representations; compo- sition series. PACS Nos 62.40+i; 77.60+v.

  9. Synthesis, experimental and theoretical studies of two cocrystals in 1 ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 11. Synthesis, experimental and theoretical studies of two cocrystals in 1:1 stoichiometric ratio from 4,4'-bithiazole-2,2'-diamine with two hydrogen acceptor molecules. Zohreh Rashidi Ranjbar Ali Morsali. Articles Volume 127 Issue 11 November 2015 pp ...

  10. Theoretical study on the optical properties of polyvinylidene fluoride crystal

    CERN Document Server

    Duan Chun Gang; Yin Wei Guo; Liu Jian Jun; Hardy, J R; Bai Meng Jun; Ducharme, S

    2003-01-01

    We report our first-principles studies on the linear and non-linear optical properties of ferroelectric polyvinylidene fluoride crystal. Calculated values of the refractive indices agree well with experiments. As regards the second-harmonic-generation coefficients, theoretical values are larger than experimental ones. Possible reasons for the discrepancy are discussed.

  11. Theoretical study on mechanism, kinetics, and thermochemistry of ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 6. Theoretical study on mechanism, kinetics, and thermochemistry of the gas phase reaction of 2,2,2-trifluoroethyl butyrate with OH radicals at 298 K. Nand Kishor Gour Bhupesh Kumar Mishra Hari Ji Singh. Regular Articles Volume 127 Issue 6 June 2015 ...

  12. Theoretical study on benzoheterocycle based energetic materials, effect of heterocyclic-fused, conjugation, hydrogen bond, and substitutional group on the detonation performance.

    Science.gov (United States)

    Shen, Cheng; Wang, Pengcheng; Lu, Ming

    2018-01-11

    In this paper, four series of benzoheterocycle based energetic materials (EMs) have been designed to plan out a strategy to improve the density and safety of EMs, such as combining the insensitive group with aminobenzene ring and the high energetic nitramine explosives, benzo-heterocycle mother ring, designing multi-nitrogen heterocycles with a conjugated system containing N-N and C-N high energy bonds, and hydrogen bonding. Their optimized structure and detonation properties were first calculated and discussed using DFT methods. After calculation, these designed explosives all showed good detonation from 7352 m/s to 8788 m/s. Among them, the compounds with six nitro groups, 1c, 2c, 3c, and 4c, exhibit better performance and rather poor impact sensitivity. However, we found that the compounds with five nitro groups and one amino group have a limited performance reduction and a rapid stability improvement. These four compounds, 1b, 2b, 3b, and 4b, have good detonation performance and better stability. Moreover, the synthesis routes for these four compounds were also designed. The precursor 4-0 and mononitro product 4-1 were successfully synthesized. Their 1H NMR, single crystal, and elemental analysis were also done to verify the structures.

  13. Heteroleptic complexes of Zn(II) based on 1-(5-bromo-2-hydroxybenzylidene)-4-phenylthiosemicarbazide: Synthesis, structural characterization, theoretical studies and antibacterial activity

    Science.gov (United States)

    Azarkish, Mohammad; Akbari, Alireza; Sedaghat, Tahereh; Simpson, Jim

    2017-04-01

    Four new ternary complexes, [ZnL (2,2‧-bipy)] (1), Zn2L2(4,4‧-bipy)] (2), [ZnL(Imd)]·H2O (3) and [ZnL3(MeImd)] (4), have been synthesized from the reaction of Zn(II) acetate with 1-(5-bromo-2-hydroxybenzylidene)-4-phenylthiosemicarbazide (H2L) in the presence of a heterocyclic base, 2,2‧-bipyridine, 4,4‧-bipyridine, imidazole or 2-methylimidazole, as an auxiliary ligand. The complexes have been investigated by elemental analysis and FT-IR, UV-Vis and 1HNMR spectroscopy. These data show that the thiosemicarbazone acts as a tridentate dianionic ligand and coordinates via the thiol group, imine nitrogen, and phenolic oxygen. The coordination sphere was completed by the nitrogen atom(s) of the secondary ligand. The structure of 1 was also confirmed by X-ray crystallography and shown to be a five coordinate complex with coordination geometry between the square-pyramidal and trigonal-bipyramidal. Density functional theory (DFT) calculations including geometry optimization, vibrational frequencies and electronic absorptions have been performed for 1 with the B3LYP functional at the TZP(6-311G*) basis set using the Gaussian 03 or ADF 2009 packages. The optimization calculation showed that the crystallographically determined geometry parameters can be reproduced with that basis set. Experimental IR frequencies and calculated vibration frequencies also support each other. The in vitro antibacterial activities of the ligand and complexes have been evaluated against Gram-positive (B. subtilis and S. aureus) and Gram-negative (P. aeruginosa) bacteria and compared with the standard antibacterial drugs. The results reveal that all of the complexes show much better activity in comparison to the individual thiosemoicarbazone ligand (H2L), against all bacterial strains used, with complex 3 showing the most promising results.

  14. Experimental and theoretical study of magnetohydrodynamic ship models.

    Directory of Open Access Journals (Sweden)

    David Cébron

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

  15. Experimental and theoretical study of magnetohydrodynamic ship models.

    Science.gov (United States)

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

    2017-01-01

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

  16. Theoretical study of a twin-tube magnetorheological damper concept

    OpenAIRE

    Gołdasz, Janusz

    2017-01-01

    In this study, the author presents a theoretical model of a semi-active magnetorheological (MR) twin-tube damper concept. The model relies on geometric variables and material properties and can be used in engineering and research studies on damper structures. Other non-linear characteristics, namely, the fluid chamber compressibility, fluid inertia, cylinder elasticity, friction, one-way check valves are included into the model as well. The author studies the performance of the damper model a...

  17. Theoretical studies of the spin-Hamiltonian parameters for the ...

    Indian Academy of Sciences (India)

    Theoretical studies of spin-Hamiltonian (SH) parameters associated with. Pr4+ in Sr2CeO4 single crystals have been made by ... other is the perturbation theory method (PTM) [7,8]. As suggested in previous studies [7–10], the PTM ... k (θj,φj) can be obtained from the local lattice struc- tural parameters of the studied system.

  18. Unique mononuclear Mn(II) complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity.

    Science.gov (United States)

    Adhikary, Jaydeep; Chakraborty, Aratrika; Dasgupta, Sanchari; Chattopadhyay, Shyamal Kumar; Kruszynski, Rafał; Trzesowska-Kruszynska, Agata; Stepanović, Stepan; Gruden-Pavlović, Maja; Swart, Marcel; Das, Debasis

    2016-08-02

    Three new mononuclear manganese(ii) complexes, namely [Mn(HL)2]·2ClO4 (1), [Mn(HL)(N(CN)2)(H2O)2]·ClO4 (2) and [Mn(HL)(SCN)2] (3) [LH = 4-tert-butyl-2,6-bis-[(2-pyridin-2-yl-ethylimino)-methyl]-phenol], have been synthesized and structurally characterized. An "end-off" compartmental ligand (LH) possesses two symmetrical compartments with N2O binding sites but accommodates only one manganese atom instead of two due to the protonation of the imine nitrogen of one compartment. Although all three complexes are mononuclear, complex 1 is unique as it has a 1 : 2 metal to ligand stoichiometry. The catalytic promiscuity of complexes 1-3 in terms of two different bio-relevant catalytic activities namely catecholase and phenoxazinone synthase has been thoroughly investigated. EPR and cyclic voltametric studies reveal that radical formation rather than metal centered redox participation is responsible for their catecholase-like and phenoxazinone synthase-like catalytic activity. A computational approach suggests that imine bond bound radical generation rather than phenoxo radical formation is most likely responsible for the oxidizing properties of the complexes.

  19. Theoretical study on the structural properties and relative stability of M(II)-Al layered double hydroxides based on a cluster model.

    Science.gov (United States)

    Yan, Hong; Wei, Min; Ma, Jing; Li, Feng; Evans, David G; Duan, Xue

    2009-05-28

    The [M2Al(OH2)9(OH)4]3+ clusters (M = divalent cation Mg2+, Ca2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+, or Cd2+), which include the basic information of layered double hydroxides (LDHs) lattice structure with the most economical size, have been investigated by density functional theory (DFT) to shed light on the structural properties and relative stability of M(II)-Al binary LDHs layers with a M2+/Al3+ ratio of 2. The geometric parameters (bond distance and bond angle), natural bond orbitals (NBO), stretching vibration frequencies of three-centered bridging OH groups (nu(O3-H)), as well as binding energy of the cluster model were systematically studied. It was found that the geometries and the nu(O3-H) frequency for the calculated clusters are remarkably influenced by the electronic structure of the divalent cations, such as valence electronic configuration, natural bond orbitals, natural charge transfer, and bond order. The calculated binding energies are in good agreement with the relative stability of the experimental results for the corresponding LDHs. The calculation results reveal that the 2Ni-Al cluster shows the highest stability among the open-shelled cation-containing clusters, while the stability of the 2Cu-Al cluster is the weakest; the 2Mg-Al and 2Zn-Al clusters are the most stable ones among the closed-shelled cation-containing clusters. These findings are in high accordance with the experimental results. Therefore, this work provides a detailed understanding of how the electronic structure of cations plays a more significant role in the structural properties and relative stability of the corresponding LDHs layers rather than ionic size.

  20. A Observational and Theoretical Study of Squall Line Evolution

    Science.gov (United States)

    Rasmussen, Erik Nels

    By utilizing a number of Doppler radar observations of ten squall lines, a certain class of squall lines is documented that is quasi-two-dimensional and has a solid leading edge at some time during the life cycle. It is found that the kinematic structure of these systems can be described as being due to a sloping zone of negative horizontal vorticity which extends across the entire squall line. Further, the evolution of these systems can be characterized by the sloping of this vorticity zone from erect to more horizontal orientations. The existence of the vorticity zone appears to be due to buoyancy gradients extending across the system. The primary difference between the systems studied is the rate at which tilting occurs. Motivated by the observations, a new theory is developed for squall line evolution. The theory allows for an environment with two layers characterized by differing shear values, and the squall line is characterized by a sloping region with a specified average vorticity. Using a circulation tendency approach, the rate of change of squall line slope is predicted based on environmental shear and cold pool strength. The predictions of the theory compare well with observations, and previously published theoretical and modelling results.

  1. Drug and Alcohol Studies (Volume 2: Theoretical Studies)

    OpenAIRE

    MacGregor, S.; Thom, B

    2014-01-01

    VOLUME TWO: THEORETICAL PERSPECTIVES Excerpt from Drug, Set and Setting: The Basis for Controlled Intoxicant Use N. Zinberg Sociocultural Anthropology and Alcohol and Drug Research Geoffrey Hunt and Judith Barker Towards a Unified Theory Addiction Is a Brain Disease and It Matters Alan Leshner Drug Dependence A. Thomas McLellan et al A Chronic Mental Illness Alcohol Dependence Griffith Edwards and Milton Gross Provisional Description of a Clinical Syndrome Illicit Drugs and the Rise of Epidem...

  2. Theoretical study of fractal growth and stability on surface

    DEFF Research Database (Denmark)

    Dick, Veronika V.; Solov'yov, Ilia; Solov'yov, Andrey V.

    2009-01-01

    We perform a theoretical study of the fractal growing process on surface by using the deposition, diffusion, aggregation method. We present a detailed analysis of the post-growth processes occurring in a nanofractal on surface. For this study we developed a method which describes the internal dyn...... dynamics of particles in a fractal and accounts for their diffusion and detachment. We demonstrate that these kinetic processes are responsible for the formation of the final shape of the islands on surface after the post-growth relaxation.......We perform a theoretical study of the fractal growing process on surface by using the deposition, diffusion, aggregation method. We present a detailed analysis of the post-growth processes occurring in a nanofractal on surface. For this study we developed a method which describes the internal...

  3. Theoretical Study of Structure and Synthesis Mechanism of Superheavy Nuclei

    Science.gov (United States)

    Zhou, Shan-Gui

    The study of superheavy nuclei (SHN) is on the frontier of modern nuclear physics. In recent years, we have carried out theoretical investigations of both the structure properties and the synthesis mechanism of SHN. In this contribution, we briefly review these progresses and focus on the study of potential energy surfaces and fission barriers of actinide nuclei by using the MDC-RMF model and that of the fusion mechanism by using the ImQMD model.

  4. Synthesis and characterization of a heptadentate (N4O3 Schiff base ligand and associated La(III, Sm(III and Gd(III complexes, and a theoretical study

    Directory of Open Access Journals (Sweden)

    Sadegh Salehzadeh

    2010-04-01

    Full Text Available A new symmetrical potentially heptadentate (N4O3 Schiff base ligand {N[CH2CH2CH2N=CH(2-OH-5-BrC6H3]3} (H3L6 and associated neutral Gd(III, La(III and Sm(III complexes, were synthesized. The new compounds were characterized by IR spectroscopy, elemental analysis and mass spectrometry in all cases and in the case of ligand also with NMR spectroscopy. The relative capability of H3L6 to encapsulate a lanthanide ion, herein La(III, has been theoretically studied by ab initio restricted Hartree-Fock (RHF and DFT (B3LYP methods. The calculation confirmed that the H3L6 ligand can effectively encapsulate a lanthanide ion and enforce a seven-coordinate geometry.

  5. Theoretical and practical bases of transfer pricing formation at the microlevel in terms of national economy

    OpenAIRE

    Oksana Desyatniuk; Olga Cherevko

    2015-01-01

    The theoretical and methodological bases of transfer pricing formation at microlevel are studied. The factors acting upon transfer pricing are analysed and the algorithm to form transfer price at an enterprise is suggested. The model example to choose the method of transfer pricing and calculate the profitability interval meeting modern legal requirements is considered.

  6. Theoretical Probing of Weak Anion-Cation Interactions in Certain Pyridinium based Ionic Liquid Ion-Pairs and the Application of Molecular Electrostatic Potential in their Ionic Crystal Density Determination : A Comparative Study Using Density Functional Approach.

    Science.gov (United States)

    Joseph, Aswathy; Thomas, Vibin Ipe; Żyła, Gaweł; Alapat, Padmanabhan Sridharan; Mathew, Suresh

    2017-11-07

    A comprehensive study on the structure, nature of interaction and properties of six ionic pairs of 1-butylpyridinium and 1-butyl-4-methylpyridinium cations in combination with tetrafluoroborate (BF4-), chloride (Cl-) and bromide (Br-) anions have been carried out using Density Functional Theory (DFT). The anion-cation interaction energy (ΔEint), theoretical band gap, molecular orbital energy-order, DFT-based chemical activity descriptors: chemical potential (μ), chemical hardness (η) and electrophilicity index (ω) and distribution of density of states (DOS) of these ion-pairs were investigated. The ascendancy of -CH3 substituent at the 4th position of the 1-butylpyridinium cation ring on the values of ΔEint, theoretical band gap and chemical activity descriptors was evaluated. The ΔEint values were negative for all the six ion-pairs and were highest for Cl- containing ion-pairs. The theoretical band-gap value after -CH3 substitution increased from 3.78 to 3.96 eV (for Cl-) and from 2.74 to 2.88 eV (for Br-) and decreased from 4.9 to 4.89 eV (for BF4-). Ion-pairs of BF4- were more susceptible to charge transfer processes as inferred from their significantly high η values and comparatively small difference in ω value after -CH3 substitution. The change in η and μ values due to the -CH3 substituent is negligibly small in all cases except for the ion-pairs of Cl-. The entropy change (ΔS) was negative for all the ion-pairs. Critical point (CP) analysis were carried out to investigate the AIM topological parameters at the inter-ionic bond critical points (BCPs). The RDG isosurface analysis indicated that anion-cation interaction was dominated by strong Hcat….Xani and Ccat….Xani interactions in ion-pairs of Cl- and Br- whereas weak van der Waal's effect dominated in ion-pairs of BF4-. The molecular electrostatic potential (MESP) based parameter ΔΔVmin measuring the anion-cation interaction strength showed a good linear correlation with ΔEint for all 1

  7. A theoretical study of the isotropic cut sphere fluids

    Science.gov (United States)

    Chamoux, Antoine; Perera, Aurélien

    1998-05-01

    The cut sphere fluid is studied in the isotropic phase by the Percus Yevick (PY) and the Hypernetted Chain (HNC) integral equation techniques, as well as by the theory recently proposed which is based on a geometrical interpretation of the direct correlation function. Fluids of cut spheres with thicknesses L* ranging from 0 to 0.7 have been studied, and detailed results for L*=0.1, 0.2, and 0.3 are reported. The L*=0 case is also examined. A new simplified version of the numerical implementation of the PY and HNC closures is proposed here. The results for pressures and structural properties are compared with the available simulations results and the recent theoretical results from the authors. The important feature of the present work is to show the ability of the HNC theory to predict the cubatic phase observed in the computer simulations for thicknesses around 0.2. The nematic phase is also predicted by the HNC theory for thicknesses smaller than L*=0.12. In agreement with previously obtained results, the detailed analysis of the PY theory results show that this approximation is unable to predict an instability toward any of the orientationally ordered fluid phases. The geometrical approach shows the correct trend for an isotropic to nematic transition, but exhibits an instability toward the cubatic phase only for thicknesses above L*=0.5, thus providing an illustration of the inability of standard density functional type theories to fully describe complex fluids. This study also sheds some light on the major differences between the three approaches in the treatment of many body density correlations.

  8. THEORETICAL BASES OF DIVERSIFICATION OF PENITENTIARY EDUCATIONAL SYSTEM

    Directory of Open Access Journals (Sweden)

    Нэилэ Каюмовна Щепкина

    2013-08-01

    Full Text Available The article deals with the main results of scientific research devoted to the question of theoretical bases of diversification of penitentiary educational system in institutions of confinement.The urgency of scientific research reveals through the social importance of convicts’ education.The article draws attention to the fact that the problem of diversification of penitentiary educational system hasn’t been considered in pedagogy yet.  It also identifies the main contradictions, tasks and methods of scientific research.Retrospective analysis of criminal system inRussiahelps to define the existing tendencies of convicts’ education, unsolved problems in this field of science and formulate perspective ideas to modernize the penitentiary educational system.The item tells about the main point of diversification of penitentiary educational system and presents it in a model. It gives detailed analysis of model’s components and depicts some practical ways of its embodiment in institutions of confinement. Moreover the article describes the determinants of diversification of penitentiary educational system which are seemed to be the factors and conditions of its effective development.DOI: http://dx.doi.org/10.12731/2218-7405-2013-6-20

  9. Theoretical study of electron transport throughout some molecular structures

    Science.gov (United States)

    Abbas, Mohammed A. A.; Hanoon, Falah H.; Al-Badry, Lafy F.

    2017-11-01

    The present work is a theoretical study of the electronic properties of some molecular structures. The system that takes into account in the study is left lead-donor-molecule-acceptor-right lead. The molecule, such as (phenyl, biphenyl, triphenyl, naphthalene, anthracene, and phenanthrene), is threaded by magnetic flux. This work contains two parts. First is computing density of states of the molecular structures as a closed system by density functional theory (DFT). Second is calculating the transmission probability and electric current of such molecular structures as an open system by steady-state theoretical model. Furthermore, the most important effects, taking into consideration are quantum interference, magnetic flux, and interface structure. Our results show that the connection of the molecule to the two leads, the number of rings, the magnetic flux, and the geometrical structure of the molecule play an important role in determining the energy gap of molecular structures.

  10. Experimental and theoretical study on the electrospinning nanoporous fibers process

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Jianghui; Si, Na [National Engineering Laboratory for Modern Silk, College of Textile and Clothing Engineering, Soochow University, Suzhou (China); Xu, Lan, E-mail: lanxu@suda.edu.cn [National Engineering Laboratory for Modern Silk, College of Textile and Clothing Engineering, Soochow University, Suzhou (China); Nantong Textile Institute of Soochow University, Nantong (China); Tang, Xiaopeng; Song, Yanhua; Sun, Zhaoyang [National Engineering Laboratory for Modern Silk, College of Textile and Clothing Engineering, Soochow University, Suzhou (China)

    2016-02-15

    Porous materials can be prepared by sol–gel method, hydrothermal synthesis method, electrospinning and other methods. In this paper, electrospun porous nanofibers were prepared by adjusting electrospinning parameters. And the properties of obtained porous nanofiber mats were investigated. Theoretical analysis and experiment research were carried out to research mechanical mechanism of electrospun porous nanofibers, and could be used to optimize and control the porous structure. The theoretical analysis results were further verified according to the experimental data. In addition, Bernoulli equation was used to study the electrospinning “splaying” process. We found the ratio of pore width to pore length was varied along with the variation of the internal pressure of the jet, and the internal pressure of the jet increases with the velocity of the charged jet decreases. - Highlights: • Mechanical mechanism of electrospun porous nanofibers process was studied. • A simplifying gas–liquid two-phase flow model was established. • Bernoulli equation was used to study the electrospinning “splaying” process. • The theoretical results were in good agreement with the experimental data. • The electrospinning parameters affected the surface morphology of charged jet.

  11. Sociomateriality: a theoretical framework for studying distributed medical education.

    Science.gov (United States)

    MacLeod, Anna; Kits, Olga; Whelan, Emma; Fournier, Cathy; Wilson, Keith; Power, Gregory; Mann, Karen; Tummons, Jonathan; Brown, Peggy Alexiadis

    2015-11-01

    Distributed medical education (DME) is a type of distance learning in which students participate in medical education from diverse geographic locations using Web conferencing, videoconferencing, e-learning, and similar tools. DME is becoming increasingly widespread in North America and around the world.Although relatively new to medical education, distance learning has a long history in the broader field of education and a related body of literature that speaks to the importance of engaging in rigorous and theoretically informed studies of distance learning. The existing DME literature is helpful, but it has been largely descriptive and lacks a critical "lens"-that is, a theoretical perspective from which to rigorously conceptualize and interrogate DME's social (relationships, people) and material (technologies, tools) aspects.The authors describe DME and theories about distance learning and show that such theories focus on social, pedagogical, and cognitive considerations without adequately taking into account material factors. They address this gap by proposing sociomateriality as a theoretical framework allowing researchers and educators to study DME and (1) understand and consider previously obscured actors, infrastructure, and other factors that, on the surface, seem unrelated and even unimportant; (2) see clearly how the social and material components of learning are intertwined in fluid, messy, and often uncertain ways; and (3) perhaps think differently, even in ways that disrupt traditional approaches, as they explore DME. The authors conclude that DME brings with it substantial investments of social and material resources, and therefore needs careful study, using approaches that embrace its complexity.

  12. Theoretical study for solar air pretreatment collector/regenerator

    Energy Technology Data Exchange (ETDEWEB)

    Peng Donggen; Zhang Xiaosong; Yin Yonggao [School of Energy and Environment, Southeast Univ., Nanjing (China)

    2008-07-01

    A new liquid regeneration equipment - solar air pretreatment collector/regenerator for liquid desiccant cooling system is put forward in this paper, which is preferable to solution regeneration in hot and moist climate in South China. The equipment can achieve liquid regeneration in lower temperature. When the solution and the air are in ''match'' state in collector/ regenerator, a match air to salt mass ratio ASMR* is found by theoretical study in which there is the largest theoretical storage capacity SC{sub max}. After two new concepts of the effective solution proportion (EPS) and the effective storage capacity (ESC) are defined, it is found by theoretical calculation that when ESP drops from 100% to 67%, ESC raises lowly, not drops and liquid outlet concentration C{sub str} {sub sol} increases from 40% to 49% in which its increment totals to 90%. All these data explain fully that air pretreatment liquid regeneration equipment enables to improve the performance of liquid desiccant cooling system. (orig.)

  13. Rock Fracture Toughness Under Mode II Loading: A Theoretical Model Based on Local Strain Energy Density

    Science.gov (United States)

    Rashidi Moghaddam, M.; Ayatollahi, M. R.; Berto, F.

    2018-01-01

    The values of mode II fracture toughness reported in the literature for several rocks are studied theoretically by using a modified criterion based on strain energy density averaged over a control volume around the crack tip. The modified criterion takes into account the effect of T-stress in addition to the singular terms of stresses/strains. The experimental results are related to mode II fracture tests performed on the semicircular bend and Brazilian disk specimens. There are good agreements between theoretical predictions using the generalized averaged strain energy density criterion and the experimental results. The theoretical results reveal that the value of mode II fracture toughness is affected by the size of control volume around the crack tip and also the magnitude and sign of T-stress.

  14. An in-depth analysis of theoretical frameworks for the study of care coordination

    Directory of Open Access Journals (Sweden)

    Sabine Van Houdt

    2013-06-01

    Full Text Available Introduction: Complex chronic conditions often require long-term care from various healthcare professionals. Thus, maintaining quality care requires care coordination. Concepts for the study of care coordination require clarification to develop, study and evaluate coordination strategies. In 2007, the Agency for Healthcare Research and Quality defined care coordination and proposed five theoretical frameworks for exploring care coordination. This study aimed to update current theoretical frameworks and clarify key concepts related to care coordination. Methods: We performed a literature review to update existing theoretical frameworks. An in-depth analysis of these theoretical frameworks was conducted to formulate key concepts related to care coordination.Results: Our literature review found seven previously unidentified theoretical frameworks for studying care coordination. The in-depth analysis identified fourteen key concepts that the theoretical frameworks addressed. These were ‘external factors’, ‘structure’, ‘tasks characteristics’, ‘cultural factors’, ‘knowledge and technology’, ‘need for coordination’, ‘administrative operational processes’, ‘exchange of information’, ‘goals’, ‘roles’, ‘quality of relationship’, ‘patient outcome’, ‘team outcome’, and ‘(interorganizational outcome’.Conclusion: These 14 interrelated key concepts provide a base to develop or choose a framework for studying care coordination. The relational coordination theory and the multi-level framework are interesting as these are the most comprehensive.

  15. Theoretical studies of the electronic structure of small metal clusters

    Science.gov (United States)

    Jordan, K. D.

    1982-01-01

    Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.

  16. Theoretical Study of the Diastereofacial Isomers of Aldrin and Dieldrin

    Directory of Open Access Journals (Sweden)

    Zoran Zdravkovski

    2006-02-01

    Full Text Available The Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene givesaldrin but theoretically three other diastereofacial isomers are possible. On oxidation theseisomers can generate eight adducts one of which is known as dieldrin. All these, as well asthe corresponding reactions with hexafluorocyclopenadiene were studied by semiempirical(AM1 and PM3 and hybrid density functional (B3LYP methods. Besides the energy levels,the transition states were calculated for the reactions leading to the diastereofacial isomers ofaldrin, which indicate that aldrin is the favored product of the reaction both fromthermodynamic and kinetic point of view.

  17. Theoretical studies of ionic conductivity of crosslinked chitosan membranes

    Energy Technology Data Exchange (ETDEWEB)

    Chavez, Ernesto Lopez [Programa de Ingenieria Molecular y Nuevos Materiales, Universidad Autonoma de la Ciudad de Mexico, Fray Servando Teresa de Mier 92, 1er. Piso, Col Centro, Mexico D.F. CP 06080 (Mexico); Oviedo-Roa, R.; Contreras-Perez, Gustavo; Martinez-Magadan, Jose Manuel [Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas Norte 152, Col. San Bartolo Atepehuacan, CP 07730 Mexico D.F. (Mexico); Castillo-Alvarado, F.L. [Escuela Superior de Fisica y Matematicas del Instituto Politecnico Nacional, Edificio 9 de la UPALM, Colonia Lindavista, Mexico D.F. CP 07738 (Mexico)

    2010-11-15

    Ionic conductivity of crosslinked chitosan membranes was studied using techniques of molecular modeling and simulation. The COMPASS force field was used. The simulation allows the description of the mechanism of ionic conductivity along the polymer matrix. The theoretical results obtained are compared with experimental results for chitosan membranes. The analysis suggests that the conduction mechanism is portrayed by the overlapping large Polaron tunneling model. In addition, when the chitosan membrane was crosslinked with an appropriate degree of crosslinking its ionic conductivity, at room temperature, was increased by about one order of magnitude. The chitosan membranes can be used as electrolytes in solid state batteries, electric double layer capacitors and fuel cells. (author)

  18. Theoretical and Experimental Analysis of Adsorption in Surface-based Biosensors

    DEFF Research Database (Denmark)

    Hansen, Rasmus

    The present Ph.D. dissertation concerns the application of surface plasmon resonance (SPR) spectroscopy, which is a surface-based biosensor technology, for studies of adsorption dynamics. The thesis contains both experimental and theoretical work. In the theoretical part we develop the theory...... for convection, diffusion, and adsorption in surface-based biosensors in general. In particular, we study the transport dynamics in a model geometry of a Biacore SPR sensor. An approximate quasi-steady theory, which has been widely adopted in the SPR literature to capture convective and diffusive mass transport......, is reviewed, and an analytical solution is provided. The important nondimensional Damk¨ohler number, inherent in the quasi-steady theory, is derived in terms of the nondimensional adsorption coefficient (Biot number), the nondimensional flow rate (P´eclet number), and the model geometry. Also, a two...

  19. Isoskeletal Schiff base polynuclear coordination clusters: synthetic and theoretical aspects

    OpenAIRE

    Griffiths, Kieran; Dokorou, Vassiliki N; Spencer, John; Abdul-Sada, Alaa; Vargas, Alfredo; Kostakis, George E.

    2016-01-01

    This work addresses and enlightens synthetic aspects derived from our effort to systematically construct isoskeletal tetranuclear coordination clusters (CCs) of the general formula [TR2Ln2(LX)4(NO3)2(solv)2] possessing a specific defected dicubane topology, utilizing various substituted Schiff base organic ligands (H2LX) and NiII/CoII and Dy(OTf)3 salts. Our synthetic work is further supported by DFT studies.

  20. Theoretical study on a solar collector loop during stagnation

    DEFF Research Database (Denmark)

    Chen, Ziqian; Dragsted, Janne; Furbo, Simon

    A mathematical model simulating the stagnation behavior of a pressurized solar collector loop with solar collectors with a good emptying behavior is developed. Based on the pre-pressure of the expansion vessel, the system filling pressure of the solar collector loop and the design of the solar...... collector loop, the mass of the fluid flowing into the pressurized expansion vessel and the pressures at the top part and at the bottom part of the solar collector loop during stagnation for the solar collector loop are calculated. The theoretically calculated results are compared with experimental results....... There is a good agreement between calculations and measurements. The developed simulation model is therefore suitable to determine the behavior of solar collector loops during stagnation....

  1. EFFICIENCY OF ISO 9001 IN PORTUGAL: A QUALITATIVE STUDY FROM A HOLISTIC THEORETICAL PERSPECTIVE

    Directory of Open Access Journals (Sweden)

    Alcina Dias

    2013-03-01

    Full Text Available The purpose of this paper is to analy se the efficiency of ISO 9001 from a holistic theoretical approach where the Contingency theory, the Institutional theory and the Resources-Based View are integrated. The study was carried out in companies of different sectors of activity in Portugal, based on a qualitative methodology (interviews. The fact of the interviews having been undertaken under an ISO 9001 structure made it easier for companies to grasp the issues under investigation. An ISO 9001 characterisation was carried out on a theoretical framework approach and findings point out efficiency gains and revealed that the absence of ISO 9001 would work as a competitive disadvantage. The contribution of this research aims to reinforce the state of art as concerns the theoretical scope of analysis of these issues enriched by the case study achievement.

  2. PROCESS-BASED LEARNING: TOWARDS THEORETICAL AND LECTURE-BASED COURSEWORK IN STUDIO STYLE

    Directory of Open Access Journals (Sweden)

    Hatem Ezzat Nabih

    2010-07-01

    Full Text Available This article presents a process-based learning approach to design education where theoretical coursework is taught in studio-style. Lecture-based coursework is sometimes regarded as lacking in challenge and broadening the gap between theory and practice. Furthermore, lecture-based curricula tend to be detached from the studio and deny students from applying their theoretically gained knowledge. Following the belief that student motivation is increased by establishing a higher level of autonomy in the learning process, I argue for a design education that links theory with applied design work within the studio setting. By synthesizing principles of Constructivist Learning and Problem-Based Learning, PBL students are given greater autonomy by being actively involved in their education. Accordingly, I argue for a studio setting that incorporates learning in studio style by presenting three design applications involving students in investigation and experimentation in order to self-experience the design process.

  3. Theoretical Studies of the Surface Tension of Liquid Metal System

    Science.gov (United States)

    Stroud, D. G.; Shih, W. H.

    1985-01-01

    A major goal of this project is to understand the surface tension and other thermophysical properties of liquid metals and alloys from a fundamental viewpoint. The approach is to calculate these quantities by a first principles technique which combines the statistical-mechanical theory of the liquid state with an electronic pseudopotential theory of electrons in metals. The inhomogeneity of the surface is treated using an ionic-density-functional formalism developed with the support of NASA. Of particular interest are the variation of surface tension with temperature and impurity concentration: such variations strongly influence the types of convection which make take place in a low-gravity environment. Some progress has already been achieved in computing the reduction of surface tension due to the presence of low-surface-tension impurities, and the corresponding surface segregation of such impurities. In the coming year, it is planned to concentrate on the surface properties of materials of particular interest to the MSA program: Si, Ga and GaSn alloys. An additional goal is to gain some theoretical understanding of the high temperature thermophysical properties of liquid metals, particularly high melting point materials which have not been studied extensively from a theoretical viewpoint.

  4. Theoretical and empirical bases for dialect-neutral language assessment: contributions from theoretical and applied linguistics to communication disorders.

    Science.gov (United States)

    Pearson, Barbara Zurer

    2004-02-01

    Three avenues of theoretical research provide insights for discovering abstract properties of language that are subject to disorder and amenable to assessment: (1) the study of universal grammar and its acquisition; (2) descriptions of African American English (AAE) Syntax, Semantics, and Phonology within theoretical linguistics; and (3) the study of specific language impairment (SLI) cross-linguistically. Abstract linguistic concepts were translated into a set of assessment protocols that were used to establish normative data on language acquisition (developmental milestones) in typically developing AAE children ages 4 to 9 years. Testing AAE-speaking language impaired (LI) children and both typically developing (TD) and LI Mainstream American English (MAE)-learning children on these same measures provided the data to select assessments for which (1) TD MAE and AAE children performed the same, and (2) TD performance was reliably different from LI performance in both dialect groups.

  5. Theoretical studies on the new system of neutron flux measurement in the nuclear reactor

    CERN Document Server

    Wan Jun Sheng; Zhao Zhu Min; Chen Li Xin; Jing Chun Yuan; Wang Dao Hua

    2002-01-01

    The neutron measurement system based on the Nuclear Pumped Laser (NPL) techniques was explored in this work utilizing the relationship between the neutron flux and the NPL laser power. Following the studies on the mechanism of the NPL, the laser intrinsic efficiency and the energy deposition efficiency in the laser cell of this system were theoretically studied in detail. A laser pumping mechanism was proposed. The variation of sensitivity with working time and the response function on neutron flux was discussed. The feasibility of this neutron measurement system was demonstrated theoretically

  6. Carbon Nanotube-Based Nanomechanical Sensor: Theoretical Analysis of Mechanical and Vibrational Properties

    Directory of Open Access Journals (Sweden)

    Toshiaki Natsuki

    2017-08-01

    Full Text Available This paper reviews the recent research of carbon nanotubes (CNTs used as nanomechanical sensing elements based mainly on theoretical models. CNTs have demonstrated considerable potential as nanomechanical mass sensor and atomic force microscope (AFM tips. The mechanical and vibrational characteristics of CNTs are introduced to the readers. The effects of main parameters of CNTs, such as dimensions, layer number, and boundary conditions on the performance characteristics are investigated and discussed. It is hoped that this review provides knowledge on the application of CNTs as nanomechanical sensors and computational methods for predicting their properties. Their theoretical studies based on the mechanical properties such as buckling strength and vibration frequency would give a useful reference for designing CNTs as nanomechanical mass sensor and AFM probes.

  7. A Theoretical Study of Microwave Beam Absorption by a Rectenna

    Science.gov (United States)

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

    1981-01-01

    The theoretical operational parameters for the workable satellite power system were examined. The system requirements for efficient transmission and reception of an environmentally benign microwave beam were determined.

  8. Theoretical study of disorder induced magnetoresistance in graphene

    Science.gov (United States)

    Adam, Shaffique; Ping, Jinglei; Yudhistira, Indra; Ramakrishnan, Navneeth; Cho, Sungjae; Fuhrer, Michael S.

    2014-03-01

    In this work we predict theoretically that carrier density inhomogeneity provides a new mechanism for classical magnetoresistance. For concreteness, we study the case of graphene where density inhomogeneity and carrier scattering is dominated by charged impurities, although the mechanism itself is quite general and applies to other systems in which there are large spatial fluctuations of the carrier density. Calculations using an effective medium approximation show that low-field magnetoresistance becomes a universal function of the ratio between the average carrier density and the fluctuations of the carrier density, and scales as a power-law when this ratio is large. Our finding is in excellent agreement with recent experimental results. This work is supported by the Singapore National Research Foundation NRF-NRFF2012-01.

  9. Theoretical study on alkaline hydrolysis of trinitrotoluene: later steps

    Directory of Open Access Journals (Sweden)

    Liudmyla K. Sviatenko

    2015-10-01

    Full Text Available Alkaline hydrolysis is an effective method to destroy such the pollutant as 2,4,6-trinitrotoluene (TNT in solution and in well-mixed soil. The mechanism of hydrolytic transformation of polynegative complex, which is one of the products of early stages of TNT hydrolysis, was theoretically investigated at the SMD(Pauling/M06-2X/6-31+G(d,p level under alkali condition. The studied process consists of more than twenty steps and includes a six-membered cycle cleavage and sequenced [1,3]-hydrogen migration and C-C bond rupture. The highest energy barrier is observed for interaction of nitromethanide with hydroxide. The most exothermic steps are C–C bonds breaking. As a result final products such as formate, acetate, ammonium, and nitrogen are formed.

  10. Theoretical study of irradiation effects in close binaries

    Directory of Open Access Journals (Sweden)

    Srinivasa Rao M.

    2009-01-01

    Full Text Available The effect of irradiation is studied in a close binary system assuming that the secondary component is a point source, moving in a circular orbit. The irradiation effects are calculated on the atmosphere of the primary component in a 3-dimensional Cartesian coordinate geometry. In treating the reflection effect theoretically, the total radiation (ST is obtained as the sum of the radiation of 1 the effect of irradiation on the primary component which is calculated by using one dimensional rod model (Sr and 2 the self radiation of the primary component which is calculated by using the solution of radiative transfer equation in spherical symmetry (Ss. The radiation field is estimated along the line of sight of the observer at infinity. It is shown how the radiation field changes depending on the position of the secondary component.

  11. Theoretical Study of Irradiation Effects in Close Binaries

    Directory of Open Access Journals (Sweden)

    Srinivasa Rao, M.

    2009-06-01

    Full Text Available The effect of irradiation is studied in a close binary systemassuming that the secondary component is a point source, moving in a circularorbit. The irradiation effects are calculatedon the atmosphere of the primary component in a 3-dimensional Cartesiancoordinate geometry. In treating the reflection effect theoretically, the totalradiation $(S_mathrm{T}$ is obtained as the sum of the radiation of 1 the effect ofirradiation on the primary component which is calculated by using onedimensional rod model $(S_mathrm{r}$ and 2 the self radiation of the primarycomponent which is calculated by using the solution of radiative transferequation in spherical symmetry $(S_mathrm{s}$. The radiation field is estimated alongthe line of sight of the observer at infinity. It is shown how the radiationfield changes depending on the position of the secondary component.

  12. Theoretical and experimental study of 15N NMR protonation shifts.

    Science.gov (United States)

    Semenov, Valentin A; Samultsev, Dmitry O; Krivdin, Leonid B

    2015-06-01

    A combined theoretical and experimental study revealed that the nature of the upfield (shielding) protonation effect in 15N NMR originates in the change of the contribution of the sp(2)-hybridized nitrogen lone pair on protonation resulting in a marked shielding of nitrogen of about 100 ppm. On the contrary, for amine-type nitrogen, protonation of the nitrogen lone pair results in the deshielding protonation effect of about 25 ppm, so that the total deshielding protonation effect of about 10 ppm is due to the interplay of the contributions of adjacent natural bond orbitals. A versatile computational scheme for the calculation of 15N NMR chemical shifts of protonated nitrogen species and their neutral precursors is proposed at the density functional theory level taking into account solvent effects within the supermolecule solvation model. Copyright © 2015 John Wiley & Sons, Ltd.

  13. Theoretical study of diaquamalonatozinc (II) single crystal for ...

    Indian Academy of Sciences (India)

    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 themicroscopic spin-Hamiltonian ...

  14. [Efficacy analysis and theoretical study on Chinese herbal properties of Açaí (Euterpe oleracea)].

    Science.gov (United States)

    Zhang, Jian-jun; Chen, Shao-hong; Zhu, Ying-li; Wang, Chun; Wang, Jing-xia; Wang, Lin-yuan; Gao, Xue-min

    2015-06-01

    Açaí (Euterpe oleracea) emerged as a source of herb has a long history in South America, which was approved by the Ministry of Health used in China and it has been introduced planting in Guangdong and Taiwan. This article summarized applied history of Açaí and its present status in China. Did theoretical study on the Chinese herbal properties of Açaí based on the Chinese traditional philosophical culture to analysis the function and symptom preliminary, combining with used for medical recordation, chemical component, biological activity. It is aiming at establishing the theoretical foundation for the application under the guidance of TCM theory.

  15. DFT theoretical investigations of π-conjugated molecules based on thienopyrazine and different acceptor moieties for organic photovoltaic cells

    OpenAIRE

    Bourass, Mohammed; Touimi Benjelloun, Adil; Hamidi, Mohamed; Benzakour, Mohammed; Mcharfi, Mohammed; Sfaira, Mohcine; Serein-Spirau, Françoise; Lère-Porte, Jean-Pierre; Sotiropoulos, Jean-Marc; Bouzzine, Si. Mohamed; Bouachrine, Mohammed

    2016-01-01

    In this work, theoretical study by using the DFT method on eleven conjugated compounds based on thienopyrazine is reported. Different electron side groups were introduced to investigate their effects on the electronic structure; The HOMO, LUMO and Gap energy of these compounds have been calculated and reported in this paper. A systematic theoretical study of such compound has not been reported as we know. Thus, our aim is first, to explore their electronic and spectroscopic properties on the ...

  16. The social embeddedness of media use: Action theoretical contributions to the study of TV use in everyday life

    NARCIS (Netherlands)

    Westerik, H.

    2009-01-01

    Scholars in the field of communication research have extensively studied television viewing in general and watching television news in particular. The book looks at the subject from an integrative theoretical perspective. Based on Schutzean sociology and action theoretical approaches to media use,

  17. HISTORIOGRAPHY, THEORETICAL AND METHODOLOGICAL BASES OF TERRORISM RESEARCH

    Directory of Open Access Journals (Sweden)

    Cristina EJOV

    2015-11-01

    Full Text Available In this article the author examines the theoretical, methodological and historiographical background of the terrorism phenomenon research. The author, also, makes an attempt to systematize the scientific literature on terrorism; theoretical and methodological approaches of the phenomenon are also defined. The author notes that, the phenomenon of terrorism is a multidimensional one. Terrorism is known to mankind since ancient times. For centuries it was used as illegal, but a sharp and effective tool in a political struggle. But at the end of the 20th and at the beginning of the 21st century, terrorism acquires the characteristics of an international phenomenon. Its goals and objectives, as well as its human constituent components cross the national boundaries and cultures and become an international phenomenon.ISTORIOGRAFIA, BAZELE TEORETICO-CONCEPTUALE ŞI METODOLOGE ÎN CERCETAREA TERORISMULUIÎn articol sunt examinate bazele istoriografice, teoretico-conceptuale şi metodologice ale cercetării fenomenului terorismului. De asemenea, autorul sistematizează literatura ştiinţifică axată pe această tematică şi evidenţiază abordările teoretico-metodologice în cercetarea fenomenului. Se menţionează că fenomenul terorismului, între care şi terorismul internaţional, este multiaspectual şi multifactorial. Terorismul este cunoscut omenirii încă din antichitate. De-a lungul secolelor, terorismul a fost folosit ca o armă ilegală, dar puternică şi eficientă în lupta politică. Însă, anume la sfârşitul secolului XX şi la începutul secolului XXI terorismul dobândeşte trăsăturile unui fenomen internaţional. Scopurile şi obiectivele, precum şi componentele sale umane care îl coordonează, merg dincolo de hotarele naţionale ale statelor şi de culturi şi transformă terorismul într-un fenomen internaţional.

  18. Theoretical study on photorecombination of C V ion

    Science.gov (United States)

    Ma, Kun; Xie, Lu-You; Zhang, Deng-Hong; Dong, Chen-Zhong

    2015-07-01

    The partial and total photorecombination cross sections of the ground-state C V ion in the KLL and KLM resonant energy regions were calculated in detail by using the Dirac atomic R-matrix code based on a fully relativistic R-matrix method. Meanwhile, the principal resonant lines in each photorecombination channel have been classified according to the calculated transition energies and probabilities from the KLL and KLM resonant states to the 1s2nl (n = 2, 3 and l = s,p,d) final states. The validity of these calculations is assessed by comparison with previously published experimental and theoretical data. The good agreement between the present calculated results and those obtained using different approaches confirms the accuracy of the present results. In addition, it is found that the damping effect can be neglected for the KLL resonant, but not for the KLM resonant. Project supported by the National Natural Science Foundation of China (Grant Nos. 11274254, U1332206, and U1331122) and the International Scientific and Technological Cooperative Project of Gansu Province, China (Grant No. 1104WCGA186).

  19. THE THEORETICAL ASTROPHYSICAL OBSERVATORY: CLOUD-BASED MOCK GALAXY CATALOGS

    Energy Technology Data Exchange (ETDEWEB)

    Bernyk, Maksym; Croton, Darren J.; Tonini, Chiara; Hodkinson, Luke; Hassan, Amr H.; Garel, Thibault; Duffy, Alan R.; Mutch, Simon J.; Poole, Gregory B.; Hegarty, Sarah [Centre for Astrophysics and Supercomputing, Swinburne University of Technology, P.O. Box 218, Hawthorn, Victoria, 3122 (Australia)

    2016-03-15

    We introduce the Theoretical Astrophysical Observatory (TAO), an online virtual laboratory that houses mock observations of galaxy survey data. Such mocks have become an integral part of the modern analysis pipeline. However, building them requires expert knowledge of galaxy modeling and simulation techniques, significant investment in software development, and access to high performance computing. These requirements make it difficult for a small research team or individual to quickly build a mock catalog suited to their needs. To address this TAO offers access to multiple cosmological simulations and semi-analytic galaxy formation models from an intuitive and clean web interface. Results can be funnelled through science modules and sent to a dedicated supercomputer for further processing and manipulation. These modules include the ability to (1) construct custom observer light cones from the simulation data cubes; (2) generate the stellar emission from star formation histories, apply dust extinction, and compute absolute and/or apparent magnitudes; and (3) produce mock images of the sky. All of TAO’s features can be accessed without any programming requirements. The modular nature of TAO opens it up for further expansion in the future.

  20. Medication competency of nurses according to theoretical and drug calculation online exams: A descriptive correlational study.

    Science.gov (United States)

    Sneck, Sami; Saarnio, Reetta; Isola, Arja; Boigu, Risto

    2016-01-01

    Medication administration is an important task of registered nurses. According to previous studies, nurses lack theoretical knowledge and drug calculation skills and knowledge-based mistakes do occur in clinical practice. Finnish health care organizations started to develop a systematic verification processes for medication competence at the end of the last decade. No studies have yet been made of nurses' theoretical knowledge and drug calculation skills according to these online exams. The aim of this study was to describe the medication competence of Finnish nurses according to theoretical and drug calculation exams. A descriptive correlation design was adopted. Participants and settings All nurses who participated in the online exam in three Finnish hospitals between 1.1.2009 and 31.05.2014 were selected to the study (n=2479). Quantitative methods like Pearson's chi-squared tests, analysis of variance (ANOVA) with post hoc Tukey tests and Pearson's correlation coefficient were used to test the existence of relationships between dependent and independent variables. The majority of nurses mastered the theoretical knowledge needed in medication administration, but 5% of the nurses struggled with passing the drug calculation exam. Theoretical knowledge and drug calculation skills were better in acute care units than in the other units and younger nurses achieved better results in both exams than their older colleagues. The differences found in this study were statistically significant, but not high. Nevertheless, even the tiniest deficiency in theoretical knowledge and drug calculation skills should be focused on. It is important to identify the nurses who struggle in the exams and to plan targeted educational interventions for supporting them. The next step is to study if verification of medication competence has an effect on patient safety. Copyright © 2015 Elsevier Ltd. All rights reserved.

  1. Dashboard auditing of ABC (Activity-Based Costing). Theoretical approaches

    OpenAIRE

    Căpuşneanu, Sorinel/I

    2009-01-01

    This article aims to define the dashboard auditing according to the specifics of Activity-Based Costing method (ABC). It describes the main objectives of dashboard auditing, the criteria that a dashboard auditor should meet and the step-by-step stages of the entire dashboard auditing process of an enterprise from steel industry according to the Activity-Based Costing method (ABC).

  2. Strategic Step for Environmental Rescue: A Theoretical Legal Studies

    Directory of Open Access Journals (Sweden)

    Bambang Sutrisno

    2014-01-01

    Full Text Available Indonesia is among the developing countries that are struggling to develop in the field of industrial development. The logical consequence of any development process, especially industrial development is the emergence of associated impacts that greatly affect the durability and sustainability of the environment. Developing the equitable industry in order to create public welfare is important. However, maintaining the security and preservation of the environment is also very important, because it is only with the availability of a good environment and healthy living that human beings can perform daily living. The availability of good and healthy environment is the constitutional responsibility of the government, as well as part of the human rights of all citizens which must be given by the State. Efforts to create a good environment and healthy living will be effective if controlled by State government and institutions who understand the objective conditions on the ground. In this regard, the granting of the authority on environmental control to regional government autonomously is the right, very smart policy choice. How To Cite: Sutrisno, B. (2016. Strategic Step for Environmental Rescue: A Theoretical Legal Studies. Rechtsidee, 1(1, 27-58. doi:http://dx.doi.org/10.21070/jihr.v1i1.98

  3. Theoretical studies of potential energy surfaces and computational methods

    Energy Technology Data Exchange (ETDEWEB)

    Shepard, R. [Argonne National Laboratory, IL (United States)

    1993-12-01

    This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. This difficult challenge is met with general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions, are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.

  4. Experimental and theoretical NMR study of selected oxocarboxylic acid oximes.

    Science.gov (United States)

    Malek, Kamilla; Vala, Martin; Kozłowski, Henryk; Proniewicz, Leonard M

    2004-01-01

    1H and 13C NMR spectra of the oxocarboxylic acid oximes 2-hydroxyiminopropanoic acid (1), 2-(4-methylthiazol-2-yl)-2-(hydroxyimino)acetic acid (2) and 2-cyano-2-(hydroxyimino)acetic acid (3) were measured in DMSO-d6, D2O and acetone-d6 solutions. The data indicate the presence of hydrogen bonding in 1 and 2 and a strong electron-withdrawing effect due to the cyano group in 3. The effect of intra- and intermolecular hydrogen bonding on the hydrogen and carbon chemical shifts in these molecules was studied theoretically. Total energy calculations of the stability of various hydrogen-bonded species, in addition to equilibrium parameters and chemical shifts, were calculated using ab initio methods (RHF, MP2) and density functional theory (B3LYP), implemented in the Gaussian 98 software package. The gauge-including atomic orbital (GIAO) method was used to predict magnetic shielding constants. Chemical shift calculations for the most stable species agree fairly well with the observed data, especially for the hydroxyl protons. Substituents adjacent to the alpha-carbon show some influence of the oximic and carboxyl groups on the 13C chemical shifts, as expected for groups with different polar and anisotropic character. Copyright 2003 John Wiley & Sons, Ltd.

  5. Audiovisual Rehabilitation in Hemianopia: A Model-Based Theoretical Investigation

    Science.gov (United States)

    Magosso, Elisa; Cuppini, Cristiano; Bertini, Caterina

    2017-01-01

    translate visual stimuli into short-latency saccades, possibly moving the stimuli into visual detection regions. The retina-SC-extrastriate circuit is related to restitutive effects: visual stimuli can directly elicit visual detection with no need for eye movements. Model predictions and assumptions are critically discussed in view of existing behavioral and neurophysiological data, forecasting that other oculomotor compensatory mechanisms, beyond short-latency saccades, are likely involved, and stimulating future experimental and theoretical investigations. PMID:29326578

  6. Audiovisual Rehabilitation in Hemianopia: A Model-Based Theoretical Investigation

    Directory of Open Access Journals (Sweden)

    Elisa Magosso

    2017-12-01

    circuit can translate visual stimuli into short-latency saccades, possibly moving the stimuli into visual detection regions. The retina-SC-extrastriate circuit is related to restitutive effects: visual stimuli can directly elicit visual detection with no need for eye movements. Model predictions and assumptions are critically discussed in view of existing behavioral and neurophysiological data, forecasting that other oculomotor compensatory mechanisms, beyond short-latency saccades, are likely involved, and stimulating future experimental and theoretical investigations.

  7. Nonlinear optical properties of organic materials: A theoretical study

    Science.gov (United States)

    Cardelino, Beatriz H.

    1991-01-01

    Replacement of electronic switching circuits in computing and telecommunication systems with purely optical devices offers the potential for extremely high throughput and compact information processing systems. The potential application of organic materials containing molecules with large nonresonant nonlinear effects in this area have triggered intensive research during the last decade. Interest on this area was due to two facts: (1) that many organic materials show nonlinearities that are orders of magnitude larger than those of conventional inorganic materials such as lithium niobate and potassium dihydrogen phosphate; and (2) that organic materials show much flexibility in terms of molecular designs. Some of the desirable characteristics that these materials should have are that they be transparent to the frequency of the incident laser and its second or third harmonic, that they have a high damage threshold, and, in the case of second-order effects, that their crystal structure or molecular orientation be accentric. Since polymeric assemblages can enhance the nonlinear response of organic molecules severalfold, efforts have been directed toward the synthesis of thin films with interpenetrating lattices of electroactive molecules. The goal of this theoretical investigation is to predict the magnitude of the molecular polarizabilities of organic molecules that could be incorporated into films. These calculations are intended to become a powerful tool to assist material scientists in screening for the best candidates for optical applications. The procedure that was developed for the present calculations is based on the static-field approach, and is a modification to the method developed by Dewar and Stewart, 1984 for calculating molecular linear polarizabilities.

  8. Theoretical study on fulvic acid structure, conformation and aggregation

    Energy Technology Data Exchange (ETDEWEB)

    Alvarez-Puebla, R.A. [Department of Applied Chemistry, Public University of Navarra, Campus Arrosadia, E-31006 Pamplona (Spain); Valenzuela-Calahorro, C. [Department of Inorganic Chemistry, Faculty of Pharmacy, University of Granada, E-18071 Granada (Spain); Garrido, J.J. [Department of Applied Chemistry, Public University of Navarra, Campus Arrosadia, E-31006 Pamplona (Spain)]. E-mail: j.garrido@unavarra.es

    2006-04-01

    The ubiquitous presence of humic substances (HS), combined with their ability to provide multiple sites for chemical reaction, makes them relevant to numerous biogeochemical processes such as mineral weathering, nutrient bioavailability, and contaminant transport. The reactivity of HS depends on their functional group chemistry and microstructure, which are in turn influenced by the composition of the surrounding media. In order to help towards an understanding of structure conformations and aggregation process of HS in soils and waters and to get a better knowledge of these kinds of materials, a fulvic acid (FA) has been modelled as a function of its ionic state under different conditions. Our proposed theoretical model based on the Temple-Northeastern-Birmingham (TNB) monomer fits well with experimental observations on the solubility (dipolar moment) and electronic and vibrational spectra of FAs. The presence of water molecules has a great stabilization effect on the electrostatic energy; this effect is greater as ionized rate increases. In vacuum, the non-ionized aggregated species are more stable than monomers because of the increase in their interaction due to H-bonding and non-bonding forces. When the molecules are ionized, no aggregation process takes place. In solution, the FA concentration is a critical factor for the aggregation. The system containing two FA molecules probably did not form aggregates because its equivalent concentration was too low. When the concentration was increased, the system gave rise to the formation of aggregates. The ionic state is another critical factor in the aggregation process. The ionized FA has a higher electric negative charge, which increases the energetic barriers and inhibits the approximation of FA caused by the Brownian movement.

  9. Theoretical study on the structural effect of some organic ...

    African Journals Online (AJOL)

    A quantitative structure property relationship (QSPR) analysis of some organic compounds (imines or Schiff bases) is studied. The corrosion inhibition efficiencies of these imines have been studied by using AM1 (Austin model 1) Hamiltonian SCF-MO method and QSPR analysis. One of the most promising semiempirical ...

  10. Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Julio G.; Dutra, Jose Diogo L.; Costa Junior, Nivan B. da; Freire, Ricardo O., E-mail: rfreire@ufs.br [Universidade Federal de Sergipe (UFS), Sao Cristovao, SE (Brazil). Departamento de Quimica; Alves Junior, Severino; Sa, Gilberto F. de [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Departamento de Quimica Fundamental

    2013-02-15

    In this work, theoretical tools were used to study spectroscopic properties of the conjugate microcystin-LR-europium cryptate. The Sparkle/AM1 model was applied to predict the geometry of the system and the INDO/S-CIS model was used to calculate the excited state energies. Based on the Judd-Ofelt theory, the intensity parameters were predicted and a theoretical model based on the theory of the 4f-4f transitions was applied to calculate energy transfer and backtransfer rates, radiative and non-radiative decay rates, quantum efficiency and quantum yield. A detailed study of the luminescent properties of the conjugate Microcystin-LR-europium cryptate was carried out. The results show that the theoretical quantum yield of luminescence of 23% is in good agreement with the experimental value published. This fact suggests that this theoretical protocol can be used to design new systems in order to improve their luminescence properties. The results suggest that this luminescent system may be a good conjugate for using in assay ELISA for detection by luminescence of the Microcystin-LR in water. (author)

  11. Warning system based on theoretical-experimental study of dispersion of soluble pollutants in rivers Sistema de alerta com base em estudo teórico-experimental de dispersão de poluentes solúveis em rios

    Directory of Open Access Journals (Sweden)

    Celso B. de M. Ribeiro

    2011-10-01

    Full Text Available Information about capacity of transport and dispersion of soluble pollutants in natural streams are important in the management of water resources, especially in planning preventive measures to minimize the problems caused by accidental or intentional waste, in public health and economic activities that depend on the use of water. Considering this importance, this study aimed to develop a warning system for rivers, based on experimental techniques using tracers and analytical equations of one-dimensional transport of soluble pollutants conservative, to subsidizing the decision-making in the management of water resources. The system was development in JAVA programming language and MySQL database can predict the travel time of pollutants clouds from a point of eviction and graphically displays the temporal distribution of concentrations of passage clouds, in a particular location, downstream from the point of its launch.Informações sobre a capacidade de transporte e dispersão de poluentes solúveis em cursos de água naturais são importantes no gerenciamento dos recursos hídricos, principalmente no planejamento preventivo de medidas que visem a minimizar problemas à saúde pública e às atividades econômicas que dependem do uso da água, ocasionados por despejos acidentais ou intencionais. Considerando tal importância, este trabalho teve como objetivo desenvolver um sistema de alerta para rios, com base em resultados experimentais, utilizando técnicas de traçadores e equações analíticas de transporte unidimensional de poluentes solúveis conservativos, visando a subsidiar a tomada de decisão no gerenciamento dos recursos hídricos. O sistema desenvolvido em linguagem de programação JAVA e banco de dados MySQL permite prever o tempo de percurso da nuvem de poluentes a partir de um ponto de despejo de um poluente e apresenta, graficamente, a distribuição temporal de concentrações da passagem da nuvem, em um determinado local,

  12. Complementary Theoretical Perspectives on Task-Based Classroom Realities

    Science.gov (United States)

    Jackson, Daniel O.; Burch, Alfred Rue

    2017-01-01

    Tasks are viewed as a principled foundation for classroom teaching, social interaction, and language development. This special issue sheds new light on how task-based classroom practices are supported by a diverse range of principles. This introduction describes current trends in classroom practice and pedagogic research in relation to task-based…

  13. Theoretical study of incoherent {phi} photoproduction on a deuteron target

    Energy Technology Data Exchange (ETDEWEB)

    Sekihara, T. [Kyoto University, Department of Physics, Graduate School of Science, Kyoto (Japan); Kyoto University, Yukawa Institute for Theoretical Physics, Kyoto (Japan); Martinez Torres, A.; Jido, D. [Kyoto University, Yukawa Institute for Theoretical Physics, Kyoto (Japan); Oset, E. [Institutos de Investigacion de Paterna, Departamento de Fisica Teorica and IFIC, Centro Mixto Universidad de Valencia-CSIC, Valencia (Spain)

    2012-01-15

    We study the photoproduction of {phi} mesons in deuteron, paying attention to the modification of the cross-section from bound protons to the free ones. For this purpose we take into account Fermi motion in single scattering and rescattering of {phi} to account for {phi} absorption on a second nucleon as well as the rescattering of the proton on the neutron. We find that the contribution of the double scattering for {phi} is much smaller than the typical cross-section of {gamma}p{yields}{phi}p in free space, which implies a very small screening of the {phi} production in deuteron. The contribution from the proton rescattering, on the other hand, is found to be not negligible compared to the cross-section of {gamma}p{yields}{phi}p in free space, and leads to a moderate reduction of the {phi} photoproduction cross-section on a deuteron at forward angles if the LEPS set-up is taken into account. The Fermi motion allows contribution of the single scattering in regions forbidden by phase-space in the free case. In particular, we find that for momentum transfer squared close to the maximum value, the Fermi motion changes drastically the shape of d{sigma}/dt, to the point that the ratio of this cross-section to the free one becomes very sensitive to the precise value of t chosen, or the size of the bin used in an experimental analysis. Hence, this particular region of t does not seem to be the most indicated to find effects of a possible {phi} absorption in the deuteron. This reaction is studied theoretically as a function of t and the results are contrasted with recent experiments at LEPS and Jefferson Lab. The effect of the experimental angular cuts at LEPS is also discussed, providing guidelines for future experimental analyses of the reaction. (orig.)

  14. Theoretical Studies of Spectroscopic Line Mixing in Remote Sensing Applications

    Science.gov (United States)

    Ma, Q.; Boulet, C.; Tipping, R. H.

    2015-01-01

    The phenomenon of collisional transfer of intensity due to line mixing has an increasing importance for atmospheric monitoring. From a theoretical point of view, all relevant information about the collisional processes is contained in the relaxation matrix where the diagonal elements give half-widths and shifts, and the off-diagonal elements correspond to line interferences. For simple systems such as those consisting of diatom-atom or diatom-diatom, accurate fully quantum calculations based on interaction potentials are feasible. However, fully quantum calculations become unrealistic for more complex systems. On the other hand, the semi-classical Robert-Bonamy (RB) formalism, which has been widely used to calculate half-widths and shifts for decades, fails in calculating the off-diagonal matrix elements. As a result, in order to simulate atmospheric spectra where the effects from line mixing are important, semi-empirical fitting or scaling laws such as the ECS (Energy-Corrected Sudden) and IOS (Infinite-Order Sudden) models are commonly used. Recently, while scrutinizing the development of the RB formalism, we have found that these authors applied the isolated line approximation in their evaluating matrix elements of the Liouville scattering operator given in exponential form. Since the criterion of this assumption is so stringent, it is not valid for many systems of interest in atmospheric applications. Furthermore, it is this assumption that blocks the possibility to calculate the whole relaxation matrix at all. By eliminating this unjustified application, and accurately evaluating matrix elements of the exponential operators, we have developed a more capable formalism. With this new formalism, we are now able not only to reduce uncertainties for calculated half-widths and shifts, but also to remove a once insurmountable obstacle to calculate the whole relaxation matrix. This implies that we can address the line mixing with the semi-classical theory based on

  15. Theoretical Studies of Spectroscopic Line Mixing in Remote Sensing Applications

    Science.gov (United States)

    Ma, Q.

    2015-12-01

    The phenomenon of collisional transfer of intensity due to line mixing has an increasing importance for atmospheric monitoring. From a theoretical point of view, all relevant information about the collisional processes is contained in the relaxation matrix where the diagonal elements give half-widths and shifts, and the off-diagonal elements correspond to line interferences. For simple systems such as those consisting of diatom-atom or diatom-diatom, accurate fully quantum calculations based on interaction potentials are feasible. However, fully quantum calculations become unrealistic for more complex systems. On the other hand, the semi-classical Robert-Bonamy (RB) formalism, which has been widely used to calculate half-widths and shifts for decades, fails in calculating the off-diagonal matrix elements. As a result, in order to simulate atmospheric spectra where the effects from line mixing are important, semi-empirical fitting or scaling laws such as the ECS and IOS models are commonly used. Recently, while scrutinizing the development of the RB formalism, we have found that these authors applied the isolated line approximation in their evaluating matrix elements of the Liouville scattering operator given in exponential form. Since the criterion of this assumption is so stringent, it is not valid for many systems of interest in atmospheric applications. Furthermore, it is this assumption that blocks the possibility to calculate the whole relaxation matrix at all. By eliminating this unjustified application, and accurately evaluating matrix elements of the exponential operators, we have developed a more capable formalism. With this new formalism, we are now able not only to reduce uncertainties for calculated half-widths and shifts, but also to remove a once insurmountable obstacle to calculate the whole relaxation matrix. This implies that we can address the line mixing with the semi-classical theory based on interaction potentials between molecular absorber and

  16. A NEW THEORETICAL DETERMINATION OF YIELD STRESS BASED ON THE CONCEPT OF EFFICIENT AREA OF STRESS

    OpenAIRE

    A BENMOHAMMED; Ouali, M.

    2000-01-01

    This study presents a new theoretical determination of yield stress for pure mono-crystal materials based on the concept of the Efficient Area of Stress (EAS). From the atomic yield stress on the atomic surface a², given by the model of Orowan, the macroscopic yield stress is then obtained through a Scale Law of Measure (SLM) which depends only on the lattice spacing and a constant L. This relation shows that the efficient atomic dimension is a fractal dimension. The precision obtained by the...

  17. Strengthening Theoretical Testing in Criminology Using Agent-based Modeling

    OpenAIRE

    Johnson, S. D.; Groff, E.

    2014-01-01

    Objectives: The Journal of Research in Crime and Delinquency (JRCD) has published important contributions to both criminological theory and associated empirical tests. In this article, we consider some of the challenges associated with traditional approaches to social science research, and discuss a complementary approach that is gaining popularity—agent-based computational modeling—that may offer new opportunities to strengthen theories of crime and develop insights into phenomena of interes...

  18. Studying stellar rotation and convection theoretical background and seismic diagnostics

    CERN Document Server

    Belkacem, Kévin; Neiner, Coralie; Lignières, Francois; Green, John

    2013-01-01

    This volume synthesizes the results of work carried out by several international teams of the SIROCO (Seismology for Rotation and Convection) collaboration. It provides the theoretical background required to interpret the huge quantity of high-quality observational data recently provided by space experiments such as CoRoT and Kepler. Asteroseismology allows astrophysicists to test, to model and to understand stellar structure and evolution as never before. The chapters in this book address the two groups of topics summarized as "Stellar Rotation and Associated Seismology" as well as "Stellar Convection and Associated Seismology". The book offers the reader solid theoretical background knowledge and adapted seismic diagnostic techniques.

  19. Theoretical Study of the Compound Parabolic Trough Solar Collector

    Directory of Open Access Journals (Sweden)

    Dr. Subhi S. Mahammed

    2012-06-01

    Full Text Available Theoretical design of compound parabolic trough solar collector (CPC without tracking is presented in this work. The thermal efficiency is obtained by using FORTRAN 90 program. The thermal efficiency is between (60-67% at mass flow rate between (0.02-0.03 kg/s at concentration ratio of (3.8 without need to tracking system.The total and diffused radiation is calculated for Tikrit city by using theoretical equations. Good agreement between present work and the previous work.

  20. Theoretical Bases of Training and Social Psychological Support of Persons with Hearing Impairments (with the example of a Course of Study in “Engineering, Technologies and Technical Sciences”

    Directory of Open Access Journals (Sweden)

    Stanevskiy A.G.,

    2017-08-01

    Full Text Available The paper focuses on theoretical issues in developing variations of a model of teaching and individual social psychological support of persons with hearing impairments in the field of Engineering, Technologies and Technical Sciences. The authors emphasize that the variations are based on the generalized outcomes of their long-term research on higher education in students with hearing impairments in the context of inclusive environment. The paper outlines the key elements of the model’s components and analyses the experience in organising educational process for the benefit of individuals with hearing impairments in universities (with the example of the Bauman Moscow State Technical University. It also defines the approaches to choosing the optimal model. The work was carried out within the State Contract No. 05.R03.11.0001 of August 17, 2016.

  1. Phase stability of AlMgB{sub 14} based materials and Ge{sub 2}Sb{sub 2}Te{sub 5} with Si and N additions studied by theoretical and experimental means

    Energy Technology Data Exchange (ETDEWEB)

    Koelpin, Helmut

    2011-07-01

    in Ge{sub 2}Sb{sub 2}Te{sub 5} (space group Fm anti 3m) on structure and phase stability thereof was studied experimentally by thin film growth and characterization as well as theoretically by ab initio calculations. It was found that Si and N most probably accumulate in the amorphous matrix embedding Ge{sub 2}Sb{sub 2}Te{sub 5} grains. The incorporation of Si and N in these samples causes an increase of the crystallization temperature and the formation of finer grains. N is more efficient in increasing the crystallization temperature and in reducing the grain size than Si, which can be understood based on the bonding analysis. The incorporation of both Si and N in Ge{sub 2}Sb{sub 2}Te{sub 5} is energetically unfavorable, leading to finer grains and larger crystallization temperatures. While in the case of Si additions no significant changes in bonding are observe, N additions appear to enable the formation of strong Te-N bonds in the amorphous matrix, which are shown to be almost twice as strong as the strongest bonds in unalloyed Ge{sub 2}Sb{sub 2}Te{sub 5}. (orig.)

  2. Based Study

    African Journals Online (AJOL)

    A prospective community-based study of pregnant women in rural communi- ties of south central Ethiopia ... pregnancy outcome were stillbirth (19/1000 births), perinatal mortality (45/1000 births) and neonatal mortality (37/1000 live births). Poor birth ..... ated widi maternal under-nutrition and age (teen- agers giving birdi to ...

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

    Science.gov (United States)

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

    2011-09-01

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

  4. Theoretical studies of ethylnitrolic acid using Gaussian | Nikafshar ...

    African Journals Online (AJOL)

    The tautomerism of all possible forms of ethylnitrolic acid was investigated theoretically in various environment including gas phase, ethanol, dimethyl sulfoxide (DMSO) and water. The calculations were carried out at DFT/B3LYP and MP2 of theory singly. It was found that, form of B eythynitrolic acid is the most stable isomer ...

  5. Experimental and theoretical study of precast beam-slab construction

    African Journals Online (AJOL)

    The use of partially precast beam elements with shear connectors in slab construction relieves the requirement of extensive use of soffit formwork and props and will have the advantage of faster construction. It also reduces adverse effects associated deforestation. Experimental and theoretical investigations were conducted ...

  6. Theoretical studies of mutual diffusivities and surface properties in ...

    Indian Academy of Sciences (India)

    for phenomena such as gas absorption, nucleation of gas bubbles, nucleation and growth of nonmetallic inclusions and slag/metal reactions [7]. On the other ...... for the Theoretical Physics for financial support as associate member of the Centre. References. [1] R Novakovic, D Giuranno, E Ricci and T Lanata, Surface Sci.

  7. Graph theoretical analysis and application of fMRI-based brain network in Alzheimer's disease

    Directory of Open Access Journals (Sweden)

    LIU Xue-na

    2012-08-01

    Full Text Available Alzheimer's disease (AD, a progressive neurodegenerative disease, is clinically characterized by impaired memory and many other cognitive functions. However, the pathophysiological mechanisms underlying the disease are not thoroughly understood. In recent years, using functional magnetic resonance imaging (fMRI as well as advanced graph theory based network analysis approach, several studies of patients with AD suggested abnormal topological organization in both global and regional properties of functional brain networks, specifically, as demonstrated by a loss of small-world network characteristics. These studies provide novel insights into the pathophysiological mechanisms of AD and could be helpful in developing imaging biomarkers for disease diagnosis. In this paper we introduce the essential concepts of complex brain networks theory, and review recent advances of the study on human functional brain networks in AD, especially focusing on the graph theoretical analysis of small-world network based on fMRI. We also propound the existent problems and research orientation.

  8. A Theoretical Study of Subsurface Drainage Model Simulation of ...

    African Journals Online (AJOL)

    A three-dimensional variable-density groundwater flow model, the SEAWAT model, was used to assess the influence of subsurface drain spacing, evapotranspiration and irrigation water quality on salt concentration at the base of the root zone, leaching and drainage in salt affected irrigated land. The study was carried out ...

  9. We need theoretical physics approaches to study living systems

    Science.gov (United States)

    Blagoev, Krastan B.; Shukla, Kamal; affil="3" >Herbert Levine,

    2013-08-01

    Living systems, as created initially by the transition from assemblies of large molecules to self-reproducing information-rich cells, have for centuries been studied via the empirical toolkit of biology. This has been a highly successful enterprise, bringing us from the vague non-scientific notions of vitalism to the modern appreciation of the biophysical and biochemical bases of life. Yet, the truly mind-boggling complexity of even the simplest self-sufficient cells, let alone the emergence of multicellular organisms, of brain and consciousness, and to ecological communities and human civilizations, calls out for a complementary approach. In this editorial, we propose that theoretical physics can play an essential role in making sense of living matter. When faced with a highly complex system, a physicist builds simplified models. Quoting Philip W Anderson's Nobel prize address, 'the art of model-building is the exclusion of real but irrelevant parts of the problem and entails hazards for the builder and the reader. The builder may leave out something genuinely relevant and the reader, armed with too sophisticated an experimental probe, may take literally a schematized model. Very often such a simplified model throws more light on the real working of nature....' In his formulation, the job of a theorist is to get at the crux of the system by ignoring details and yet to find a testable consequence of the resulting simple picture. This is rather different than the predilection of the applied mathematician who wants to include all the known details in the hope of a quantitative simulacrum of reality. These efforts may be practically useful, but do not usually lead to increased understanding. To illustrate how this works, we can look at a non-living example of complex behavior that was afforded by spatiotemporal patterning in the Belousov-Zhabotinsky reaction [1]. Physicists who worked on this system did not attempt to determine all the relevant chemical intermediates

  10. A theoretically based determination of bowen-ratio fetch requirements

    Science.gov (United States)

    Stannard, D.I.

    1997-01-01

    Determination of fetch requirements for accurate Bowen-ratio measurements of latent- and sensible-heat fluxes is more involved than for eddy-correlation measurements because Bowen-ratio sensors are located at two heights, rather than just one. A simple solution to the diffusion equation is used to derive an expression for Bowen-ratio fetch requirements, downwind of a step change in surface fluxes. These requirements are then compared to eddy-correlation fetch requirements based on the same diffusion equation solution. When the eddy-correlation and upper Bowen-ratio sensor heights are equal, and the available energy upwind and downwind of the step change is constant, the Bowen-ratio method requires less fetch than does eddy correlation. Differences in fetch requirements between the two methods are greatest over relatively smooth surfaces. Bowen-ratio fetch can be reduced significantly by lowering the lower sensor, as well as the upper sensor. The Bowen-ratio fetch model was tested using data from a field experiment where multiple Bowen-ratio systems were deployed simultaneously at various fetches and heights above a field of bermudagrass. Initial comparisons were poor, but improved greatly when the model was modified (and operated numerically) to account for the large roughness of the upwind cotton field.

  11. Awareness-based game-theoretic space resource management

    Science.gov (United States)

    Chen, Genshe; Chen, Huimin; Pham, Khanh; Blasch, Erik; Cruz, Jose B., Jr.

    2009-05-01

    Over recent decades, the space environment becomes more complex with a significant increase in space debris and a greater density of spacecraft, which poses great difficulties to efficient and reliable space operations. In this paper we present a Hierarchical Sensor Management (HSM) method to space operations by (a) accommodating awareness modeling and updating and (b) collaborative search and tracking space objects. The basic approach is described as follows. Firstly, partition the relevant region of interest into district cells. Second, initialize and model the dynamics of each cell with awareness and object covariance according to prior information. Secondly, explicitly assign sensing resources to objects with user specified requirements. Note that when an object has intelligent response to the sensing event, the sensor assigned to observe an intelligent object may switch from time-to-time between a strong, active signal mode and a passive mode to maximize the total amount of information to be obtained over a multi-step time horizon and avoid risks. Thirdly, if all explicitly specified requirements are satisfied and there are still more sensing resources available, we assign the additional sensing resources to objects without explicitly specified requirements via an information based approach. Finally, sensor scheduling is applied to each sensor-object or sensor-cell pair according to the object type. We demonstrate our method with realistic space resources management scenario using NASA's General Mission Analysis Tool (GMAT) for space object search and track with multiple space borne observers.

  12. Training-Based Interventions in Motor Rehabilitation after Stroke: Theoretical and Clinical Considerations

    Directory of Open Access Journals (Sweden)

    Annette Sterr

    2004-01-01

    Full Text Available Basic neuroscience research on brain plasticity, motor learning and recovery has stimulated new concepts in neurological rehabilitation. Combined with the development of set methodological standards in clinical outcome research, these findings have led to a double-paradigm shift in motor rehabilitation: (a the move towards evidence-based procedures for the assessment of clinical outcome & the employment of disablement models to anchor outcome parameters, and (b the introduction of practice-based concepts that are derived from testable models that specify treatment mechanisms. In this context, constraint-induced movement therapy (CIT has played a catalytic role in taking motor rehabilitation forward into the scientific arena. As a theoretically founded and hypothesis-driven intervention, CIT research focuses on two main issues. The first issue is the assessment of long-term clinical benefits in an increasing range of patient groups, and the second issue is the investigation of neuronal and behavioural treatment mechanisms and their interactive contribution to treatment success. These studies are mainly conducted in the research environment and will eventually lead to increased treatment benefits for patients in standard health care. However, gradual but presumably more immediate benefits for patients may be achieved by introducing and testing derivates of the CIT concept that are more compatible with current clinical practice. Here, we summarize the theoretical and empirical issues related to the translation of research-based CIT work into the clinical context of standard health care.

  13. Mindfulness-based treatment to prevent addictive behavior relapse: theoretical models and hypothesized mechanisms of change.

    Science.gov (United States)

    Witkiewitz, Katie; Bowen, Sarah; Harrop, Erin N; Douglas, Haley; Enkema, Matthew; Sedgwick, Carly

    2014-04-01

    Mindfulness-based treatments are growing in popularity among addiction treatment providers, and several studies suggest the efficacy of incorporating mindfulness practices into the treatment of addiction, including the treatment of substance use disorders and behavioral addictions (i.e., gambling). The current paper provides a review of theoretical models of mindfulness in the treatment of addiction and several hypothesized mechanisms of change. We provide an overview of mindfulness-based relapse prevention (MBRP), including session content, treatment targets, and client feedback from participants who have received MBRP in the context of empirical studies. Future research directions regarding operationalization and measurement, identifying factors that moderate treatment effects, and protocol adaptations for specific populations are discussed.

  14. Spectroscopic Analysis of Neurotransmitters: A Theoretical and Experimental Raman Study

    Science.gov (United States)

    Alonzo, Matthew

    Surface-enhanced Raman spectroscopy (SERS) was applied to investigate the feasibility in the detection and monitoring of the dopamine (DA) neurotransmitter adsorbed onto silver nanoparticles (Ag NPs) at 10-11 molar, a concentration far below physiological levels. In addition, density functional theory (DFT) calculations were obtained with the Gaussian-09 analytical suite software to generate the theoretical molecular configuration of DA in its neutral, cationic, anionic, and dopaminequinone states for the conversion of computer-simulated Raman spectra. Comparison of theoretical and experimental results show good agreement and imply the presence of dopamine in all of its molecular forms in the experimental setting. The dominant dopamine Raman bands at 750 cm-1 and 795 cm-1 suggest the adsorption of dopaminequinone onto the silver nanoparticle surface. The results of this experiment give good insight into the applicability of using Raman spectroscopy for the biodetection of neurotransmitters.

  15. Theoretical Study of a Thermophysical Property of Molten Semiconductors

    Directory of Open Access Journals (Sweden)

    Fathi Aqra

    2011-01-01

    Full Text Available This paper deals with theoretical approach to surface tension of molten silicon and germanium, and contributes to this field, which is very important. A theoretical calculation for determining the surface tension of high-temperature semiconductor melts, such as molten silicon and germanium, in the temperature range 1687–1825 K and 1211–1400 K, respectively, is described. The calculated temperature-dependence surface tension data for both Si and Ge are expressed as =876−0.32(− and =571−0.074(− (mJ m−2, respectively. These values are in consistence with the reported experimental data (720–875 for Si and 560–632 mJ m−2 for Ge. The calculated surface tension for both elements decreases linearly with temperature.

  16. Martian weathering processes: Terrestrial analog and theoretical modeling studies

    Science.gov (United States)

    McAdam, Amy Catherine

    2008-06-01

    Understanding the role of water in the Martian near-surface, and its implications for possible habitable environments, is among the highest priorities of NASA's Mars Exploration Program. Characterization of alteration signatures in surface materials provides the best opportunity to assess the role of water on Mars. This dissertation investigates Martian alteration processes through analyses of Antarctic analogs and numerical modeling of mineral-fluid interactions. Analog work involved studying an Antarctic diabase, and associated soils, as Mars analogs to understand weathering processes in cold, dry environments. The soils are dominated by primary basaltic minerals, but also contain phyllosilicates, salts, iron oxides/oxyhydroxides, and zeolites. Soil clay minerals and zeolites, formed primarily during deuteric or hydrothermal alteration of the parent rock, were subsequently transferred to the soil by physical rock weathering. Authigenic soil iron oxides/oxyhydroxides and small amounts of poorly-ordered secondary silicates indicate some contributions from low-temperature aqueous weathering. Soil sulfates, which exhibit a sulfate- aerosol-derived mass-independent oxygen isotope signature, suggest contributions from acid aerosol-rock interactions. The complex alteration history of the Antarctic materials resulted in several similarities to Martian materials. The processes that affected the analogs, including deuteric/ hydrothermal clay formation, may be important in producing Martian surface materials. Theoretical modeling focused on investigating the alteration of Martian rocks under acidic conditions and using modeling results to interpret Martian observations. Kinetic modeling of the dissolution of plagioclase-pyroxene mineral mixtures under acidic conditions suggested that surfaces with high plagioclase/pyroxene, such as several northern regions, could have experienced some preferential dissolution of pyroxenes at a pH less than approximately 3-4. Modeling of the

  17. A theoretical study of ternary indole-cation-anion complexes.

    Science.gov (United States)

    Carrazana-García, Jorge A; Cabaleiro-Lago, Enrique M; Campo-Cacharrón, Alba; Rodríguez-Otero, Jesús

    2014-12-07

    The simultaneous interactions of an anion and a cation with a π system were investigated by MP2 and M06-2X theoretical calculations. Indole was chosen as a model π system for its relevance in biological environments. Two different orientations of the anion, interacting with the N-H and with the C-H groups of indole, were considered. The four cations (Na(+), NH4(+), C(NH2)3(+) and N(CH3)4(+)) and the four anions (Cl(-), NO3(-), HCOO(-) and BF4(-)) included in the study are of biological interest. The total interaction energy of the ternary complexes was calculated and separated into its two- and three-body components and all of them are further divided into their electrostatic, exchange, repulsion, polarization and dispersion contributions using the local molecular orbital-energy decomposition analysis (LMO-EDA) methodology. The binding energy of the indole-cation-anion complexes depends on both ions, with the cation having the strongest effect. The intense cation-anion attraction determines the geometric and energetic features in all ternary complexes. These structures, with both ions on the same side of the π system, show an anti-cooperative interaction. However, the interaction is not only determined by electrostatics, but also the polarization contribution is important. Specific interactions like the one established between the anion and the N-H group of indole or the proton transfer between an acidic cation and a basic anion play a significant role in the energetics and the structure of particular complexes. The presence of the polar solvent as modelled with the polarizable continuum model (PCM) does not seem to have a significant effect on the geometry of the ternary complexes, but drastically weakens the interaction energy. Also, the strength of the interaction is reduced at a faster rate when the anion is pushed away, compared to the results obtained in the gas phase. The combination of PCM with the addition of one water molecule indicates that the PCM

  18. Fluorescence detection by intensity change based sensors: a theoretical model.

    Science.gov (United States)

    Galbán, Javier; Delgado-Camón, Arantzazu; Cebolla, Vicente L; de Marcos, Susana; Polo, Víctor; Mateos, Elena

    2012-01-01

    According to Fluorescence Detection by Intensity Changes (FDIC) the fluorescence intensity of many fluorophores depends on the non-covalent (specific and/or non-specific) interactions these fluorophores would be able to establish with the solvent and, more interestingly, with other surrounding molecules. This latter effect is the basis of FDIC for analytical purposes. In this paper, a preliminary study of FDIC applications using a fluorophore supported in a solid medium (sensor film) is presented. First, a mathematical model relating the analyte concentration with the immobilized fluorophore fluorescence is deduced. The model includes all the different mechanisms explaining this relationship: index of refraction or dielectric constant modification, scattering coefficient alteration and sensor film volume increase. Then, the very first experimental results are presented, using different fluorophores and solid supports. The best results were obtained using polyacrylamide (PAA) polymers and coralyne as the fluorophore. This sensor film is applied for albumin and polyethylenglycol determination and the results are compared with those obtained using coralyne in solution. Albumin quenches the coralyne fluorescence in both cases (solution and film), while PEG quenches coralyne fluorescence in films but increases it in solution. These results suggest that the outstanding fluorescence change mechanism is sensor films is the film volume increases, which is different than those observed in solution.

  19. Rovibrational and temperature effects in theoretical studies of NMR parameters

    DEFF Research Database (Denmark)

    Faber, Rasmus; Kaminsky, Jakub; Sauer, Stephan P. A.

    2016-01-01

    The demand for high precision calculations of NMR shieldings (or their related values, chemical shifts δ) and spin-spin coupling constants facilitating and supporting detailed interpretations of NMR spectra increases hand in hand with the development of computational techniques and hardware...... resources. Highly sophisticated calculations including even relativistic effects are nowadays possible for these properties. However, NMR parameters depend not only on molecular structure and environment but also on molecular flexibility and temperature and the apparent success of theoretical predictions...

  20. Theoretical investigation on multilayer nanocomposite-based fiber optic SPR sensor

    Science.gov (United States)

    Shojaie, Ehsan; Madanipour, Khosro; Gharibzadeh, Azadeh; Abbasi, Shabnam

    2017-06-01

    In this work, a multilayer nanocomposite based fiber optic SPR sensor is considered and especially designed for CO2 gas detection. This proposed fiber sensor consists of fiber core, gold-silver alloy and the absorber layers. The investigation is based on the evaluation of the transmitted-power derived under the transfer matrix method and the multiple-reflection in the sensing area. In terms of sensitivity, the sensor performance is studied theoretically under various conditions related to the metal layer and its gold and silver nanoparticles to form a single alloy film. Effect of additional parameters such as the ratio of the alloy composition and the thickness of the alloy film on the performance of the SPR sensor is studied, as well. Finally, a four-layer structure is introduced to detect carbon dioxide gas. It contains core fiber, gold-silver alloy layer, an absorbent layer of carbon dioxide gas (KOH) and measurement environment. Lower price and size are the main advantages of using such a sensor in compare with commercial (NDIR) gas sensor. Theoretical results show by increasing the metal layer thickness the sensitivity of sensor is increased, and by increasing the ratio of the gold in alloy the sensitivity is decreased.

  1. Investigating theoretical explanations for behaviour change: the case study of ProActive.

    Science.gov (United States)

    Michie, Susan; Hardeman, Wendy; Fanshawe, Tom; Prevost, A Toby; Taylor, Lyndsay; Kinmonth, Ann Louise

    2008-01-01

    Developing more effective behavioural interventions requires an understanding of the mechanisms of behaviour change, and methods to rigorously test their theoretical basis. The delivery and theoretical basis of an intervention protocol were assessed in ProActive, a UK trial of an intervention to increase the physical activity of those at risk of Type 2 diabetes (N = 365). In 108 intervention sessions, behaviours of facilitators were mapped to four theories that informed intervention development and behaviours of participants were mapped to 17 theoretical components of these four theories. The theory base of the intervention specified by the protocol was different than that delivered by facilitators, and that received by participants. Of the intervention techniques delivered, 25% were associated with theory of planned behaviour (TPB), 42% with self-regulation theory (SRT), 24% with operant learning theory (OLT) and 9% with relapse prevention theory (RPT). The theoretical classification of participant talk showed a different pattern, with twice the proportion associated with OLT (48%), 21% associated with TPB, 31% with SRT and no talk associated with RPT. This study demonstrates one approach to assessing the extent to which the theories used to guide intervention development account for any changes observed.

  2. New theoretical methods for studies on electrons and positrons scattering involving multichannel processes

    CERN Document Server

    Lara, O

    1995-01-01

    continued fractions are now in progress. It is well known that multichannel effects strongly influence the low-energy electron scattering by atoms and molecules. Nevertheless, the inclusion of such effects on the calculations of scattering cross sections remains a considerable task for the area researches due to the complexity of the problem. In the present study we aim to develop a new theoretical method which can be efficiently applied to the multichannel scattering studies. Two new theoretical formalisms namely the Multichannel sup - C-Functional Method have been proposed. Both methods were developed on the base of well-known distorted-wave method combined with Schwinger variational principle. In addition, an integrative method proposed by Horacek and Sasakawa in 1983, the method of continued fractions is adapted by the first time to multichannel scatterings. Numerical test of these three methods were carried out through applications to solve the multichannel scattering problems involving the interaction o...

  3. Theoretical and experimental studies on the atmospheric degradation of 2-bromo-3,3,3-trifluoropropene.

    Science.gov (United States)

    Chen, Weiwang; Zhou, Xiaomeng; Han, Yajun

    2015-08-28

    As a new kind of Halon replacement, 2-bromo-3,3,3-trifluoropropene (2-BTP) is finding application as a fire extinguishing agent in confined spaces. For assessing its environmental impact, it is necessary to perform kinetic and product studies of its degradation in the atmospheric environment. In this sense, five possible reaction pathways between 2-BTP and OH radicals are found by Gaussian 03. Detailed analysis shows that the main product is the CF3CBrCH2OH radical, which may produce a series of compounds by further reaction with O2, NO, etc. In order to further prove the validity of the theoretical calculations and investigate the atmospheric transformation process of 2-BTP, atmospheric degradation of 2-BTP is then studied experimentally under controlled radiation conditions. Based on the theoretical analyses and experimental results, the atmospheric degradation mechanism of 2-BTP is finally proposed and detailed information on the atmospheric chemistry of 2-BTP is provided.

  4. Modeling child-based theoretical reading constructs with struggling adult readers.

    Science.gov (United States)

    Nanda, Alice O; Greenberg, Daphne; Morris, Robin

    2010-01-01

    This study examined whether measurement constructs behind reading-related tests for struggling adult readers are similar to what is known about measurement constructs for children. The sample included 371 adults reading between the third-and fifth-grade levels, including 127 men and 153 English speakers of other languages. Using measures of skills and subskills, confirmatory factor analyses were conducted to test child-based theoretical measurement models of reading: an achievement model of reading skills, a core deficit model of reading subskills, and an integrated model containing achievement and deficit variables. Although the findings present the best measurement models, the contribution of this article is the description of the difficulties encountered when applying child-based assumptions to developing measurement models for struggling adult readers.

  5. Theoretical study of ferroelectric nanoparticles using phase reconstructed electron microscopy

    DEFF Research Database (Denmark)

    Phatak, C.; Petford-Long, A. K.; Beleggia, Marco

    2014-01-01

    Ferroelectric nanostructures are important for a variety of applications in electronic and electro-optical devices, including nonvolatile memories and thin-film capacitors. These applications involve stability and switching of polarization using external stimuli, such as electric fields. We present...... a theoretical model describing how the shape of a nanoparticle affects its polarization in the absence of screening charges, and quantify the electron-optical phase shift for detecting ferroelectric signals with phase-sensitive techniques in a transmission electron microscope. We provide an example phase shift...

  6. Role of hot electron transport in scintillators: A theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Huihui [SZU-NUS Collaborative Innovation Center for Optoelectronic Science and Technology, Key Lab. of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Optoelectronic Engineering, Shenzhen Univ. (China); Li, Qi [Physical Sciences Division, IBM TJ Watson Research Center, Yorktown Heights, NY (United States); Department of Computer Science, University of Illinois at Urbana-Champaign, Urbana, IL (United States); Lu, Xinfu; Williams, R.T. [Department of Physics, Wake Forest University, Winston Salem, NC (United States); Qian, Yiyang [College of Engineering and Applied Science, Nanjing University (China); Wu, Yuntao [Scintillation Materials Research Center, University of Tennessee, Knoxville, TN (United States)

    2016-10-15

    Despite recent intensive study on scintillators, several fundamental questions on scintillator properties are still unknown. In this work, we use ab-initio calculations to determine the energy dependent group velocity of the hot electrons from the electronic structures of several typical scintillators. Based on the calculated group velocities and optical phonon frequencies, a Monte-Carlo simulation of hot electron transport in scintillators is carried out to calculate the thermalization time and diffusion range in selected scintillators. Our simulations provide physical insights on a recent trend of improved proportionality and light yield from mixed halide scintillators. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  7. Principles and software realization of a multimedia course on theoretical electrical engineering based on enterprise technology

    OpenAIRE

    Penev Krasimir; Brandisky Kostadin

    2003-01-01

    The Department of Theoretical Electrical Engineering (TEE) of Technical University of Sofia has been developing interactive enterprise-technologies based course on Theoretical Electrical Engineering. One side of the project is the development of multimedia teaching modules for the core undergraduate electrical engineering courses (Circuit Theory and Electromagnetic Fields) and the other side is the development of Software Architecture of the web site on which modules are deployed. Initial eff...

  8. Protonation of caffeine: A theoretical and experimental study

    Energy Technology Data Exchange (ETDEWEB)

    Bahrami, Hamed [Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Tabrizchi, Mahmoud, E-mail: m-tabriz@cc.iut.ac.ir [Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Farrokhpour, Hossein [Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of)

    2013-03-29

    Highlights: ► Protonation of caffeine was examined by ion mobility spectrometry equipped with two ionization sources. ► Experimental and theoretical evidence was collected to assign the observed peaks to caffeine related ionic species. ► A new concept of “internal proton affinity”, the protonation tendency for each atom in a molecule, was defined. - Abstract: Protonation of caffeine was examined by ion mobility spectrometry equipped with two ionization sources, corona discharge (CD) and UV photoionization. Three peaks were observed in ion mobility spectrum by simultaneously running the two ionization sources. Experimental and theoretical evidence was collected to link the observed peaks to caffeine related ionic species. One peak was attributed to the M{sup +} ion while the other two were assigned to different protonated isomers of caffeine. In the case of CD ionization source, it was observed that different sites of caffeine compete for protonation and their relative intensities, depends on the sample concentration as well as the nature of the reactant ions. The new concept of “internal proton affinity” (IPA) was defined to express the tendency of holding the added proton for each atom in a molecule.

  9. Theoretical study of the low-lying excited states of ABCO, DABCO and homologous cage amines

    Science.gov (United States)

    Galasso, V.

    1997-02-01

    The electronic spectra of 1-azabicyclo[2.2.2]octane (ABCO), 1,4-diazabicyclo[2.2.2]octane (DABCO), and their [1.1.1] and [3.3.3] congeners have been studied at the ab initio level using the symmetry adapted cluster configuration interaction method. A comprehensive theoretical prediction of the discrete excitation spectra, up to the HOMO → 5s transition, is presented. All the low-lying singlet and triplet electronic states of these symmetric cage amines are found to have essentially Rydberg nature and originate from excitations out of the n-type molecular orbitals. The theoretical results correlate with the available spectroscopic data satisfactorily and provide quantitative support to a number of experimental assignments based on REMPI and MCD measurements.

  10. Coumarin-indole conjugate donor-acceptor system: Synthesis, photophysical properties, anion sensing ability, theoretical and biological activity studies of two coumarin-indole based push-pull dyes

    Science.gov (United States)

    Aksungur, Tuğçe; Aydıner, Burcu; Seferoğlu, Nurgül; Özkütük, Müjgan; Arslan, Leyla; Reis, Yasemin; Açık, Leyla; Seferoğlu, Zeynel

    2017-11-01

    Two coumarin-indole conjugate fluorescent dyes having donor-acceptor-donor (D-A-D) (CI-1 and CI-2) were synthesized, and characterized using IR, 1H/13C NMR and HRMS. The absorption and emission properties of the dyes were determined in different solvents. The anion sensitivity and selectivity of the dyes were studied with some anions (CN-, F-, AcO-, Cl-, Br-, I-, HSO4- and H2PO4-) in DMSO, and their interaction mechanisms were evaluated by spectrophotometric and 1H NMR titration techniques. In addition, the molecular and electronic structures of CI-1, as well as the molecular complexes of CI-1, formed with the anions (F- and AcO-), were obtained theoretically and confirmed by DFT and TD-DFT calculations. CI-1 behaves as a colorimetric chemosensor for selective and sensitive detection of CN- in DMSO/H2O (9:1) over other competing anions such as F- and AcO-. However, only CN- interacts with chromophore CI-2 via Michael addition and the main absorption maxima shifts hypsochromically with an observed distinctive color change from orange to yellow. For using as a optic dye, the thermal stability properties of the dyes was determined by TGA (Thermal Gravimetric Analysis). Antimicrobial, antifungal and DNA-ligand interaction studies of the dyes were also examined. The dyes cause conformational changes on DNA and selectively bind to nucleotides of A/A and G/G.

  11. Theoretical Advanced Study Institute in Elementary Particle Physics

    CERN Document Server

    2017-01-01

    The program will consist of a pedagogical series of lectures and seminars. Lectures will be given over a four-week period, three or four lectures per day, Monday through Friday. The audience will be composed primarily of advanced theoretical graduate students. Experimentalists with a strong background in theory are also encouraged to apply. Some post-doctoral fellows will be admitted, but preference will be given to applicants who will not have received their Ph.D. before 2017. The minimum background needed to get full benefit of TASI is a knowledge of quantum field theory (including RGEs) and familiarity with the Standard Model. Some familiarity with SUSY would be helpful. We hope to provide some subsidy, but students will need partial support from other sources. Rooms, meals, and access to all facilities will be provided at reasonable rates in beautifully located dormitories at the University of Colorado.

  12. Theoretical Advanced Study Institute in Elementary Particle Physics

    CERN Document Server

    2006-01-01

    This book contains write-ups of lectures from a summer school for advanced graduate students in elementary particle physics. In the first lecture, Scott Willenbrock gives an overview of the standard model of particle physics. This is followed by reviews of specific areas of standard model physics: precision electroweak analysis by James Wells, quantum chromodynamics and jets by George Sterman, and heavy quark effective field by Matthias Neubert. Developments in neutrino physics are discussed by André de Gouvea and the theory behind the Higgs boson is addressed by Laura Reina. Collider phenomenology from both experimental and theoretical perspectives are highlighted by Heidi Schellman and Tao Han. A brief survey of dynamical electroweak symmetry breaking is provided by R Sekhar Chivukula and Elizabeth H Simmons. Martin Schmaltz covers the recent proposals for “little” Higgs theories. Markus Luty describes what is needed to make supersymmetric theories realistic by breaking supersymmetry. There is an entir...

  13. Theoretical studies of the physics of the solar atmosphere

    Science.gov (United States)

    Hollweg, Joseph V.

    1992-01-01

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

  14. Theoretical and numerical studies on morphological transitions in crack growth

    CERN Document Server

    Mühle, V

    1999-01-01

    This paper investigates the formation of crack patterns in stationary and transient temperature fields analytically with linear elastic fracture mechanics and numerically with the finite elements method (FEM). In particular, we consider the experimental situation of a narrow thin strip of hot glass slowly lowered into cold water, with temperature difference and velocity as variable parameters. The parameter regions of no crack, one straight crack and one oscillating crack are determined. The type of phase transition related to the borderline between straight and oscillating crack is characterized. The theoretical results are compared with those of other Similar investigations and comparisons are done for the propagation of multiple cracks. Quenching of a wide thin strip leads to a hierarchy of cracks whose scaling properties are analyzed. Without any fitting, theory and experiment agree surprisingly well.

  15. Theoretical comparison between solar combisystems based on bikini tanks and tank-in-tank solar combisystems

    DEFF Research Database (Denmark)

    Yazdanshenas, Eshagh; Furbo, Simon; Bales, Chris

    2008-01-01

    Theoretical investigations have shown that solar combisystems based on bikini tanks for low energy houses perform better than solar domestic hot water systems based on mantle tanks. Tank-in-tank solar combisystems are also attractive from a thermal performance point of view. In this paper, theore...

  16. EEG-fMRI based information theoretic characterization of the human perceptual decision system.

    Directory of Open Access Journals (Sweden)

    Dirk Ostwald

    Full Text Available The modern metaphor of the brain is that of a dynamic information processing device. In the current study we investigate how a core cognitive network of the human brain, the perceptual decision system, can be characterized regarding its spatiotemporal representation of task-relevant information. We capitalize on a recently developed information theoretic framework for the analysis of simultaneously acquired electroencephalography (EEG and functional magnetic resonance imaging data (fMRI (Ostwald et al. (2010, NeuroImage 49: 498-516. We show how this framework naturally extends from previous validations in the sensory to the cognitive domain and how it enables the economic description of neural spatiotemporal information encoding. Specifically, based on simultaneous EEG-fMRI data features from n = 13 observers performing a visual perceptual decision task, we demonstrate how the information theoretic framework is able to reproduce earlier findings on the neurobiological underpinnings of perceptual decisions from the response signal features' marginal distributions. Furthermore, using the joint EEG-fMRI feature distribution, we provide novel evidence for a highly distributed and dynamic encoding of task-relevant information in the human brain.

  17. short communication theoretical study on the structural effect of ...

    African Journals Online (AJOL)

    Preferred Customer

    adsorption between the Schiff bases and the steel surface is most likely to be due to Lewis-type, acid/base interaction. Here, neutral metal atoms would be expected to act as Lewis acids as they have empty atomic orbital of suitable energy, whereas, Schiff bases, as the name implies, would donate electron pairs through the ...

  18. Exploring Occupational and Behavioral Risk Factors for Obesity in Firefighters: A Theoretical Framework and Study Design

    Directory of Open Access Journals (Sweden)

    BongKyoo Choi

    2011-12-01

    Full Text Available Firefighters and police officers have the third highest prevalence of obesity among 41 male occupational groups in the United States (US. However, few studies have examined the relationship of firefighter working conditions and health behaviors with obesity. This paper presents a theoretical framework describing the relationship between working conditions, health behaviors, and obesity in firefighters. In addition, the paper describes a detailed study plan for exploring the role of occupational and behavioral risk factors in the development of obesity in firefighters enrolled in the Orange County Fire Authority Wellness Fitness Program. The study plan will be described with emphasis on its methodological merits: adopting a participatory action research approach, developing a firefighter-specific work and health questionnaire, conducting both a cross-sectional epidemiological study using the questionnaire and a sub-study to assess the validity of the questionnaire with dietary intake and physical activity measures, and evaluating the strengths and weaknesses of the body mass index as an obesity measure in comparison to skinfold-based percent body fat. The study plan based on a theoretical framework can be an essential first step for establishing effective intervention programs for obesity among professional and voluntary firefighters.

  19. Theoretical frameworks informing family-based child and adolescent obesity interventions

    DEFF Research Database (Denmark)

    Alulis, Sarah; Grabowski, Dan

    2017-01-01

    BACKGROUND: Child and adolescent obesity trends are rising throughout the world, revealing treatment difficulties and a lack of consensus about treatment. The family system is broadly viewed as a potential setting for facilitation of behaviour change. Therefore, family-based interventions have come...... into focus. However, the use of theoretical frameworks to strengthen these interventions is rare and very uneven. OBJECTIVE AND METHOD: To conduct a qualitative meta-synthesis of family-based interventions for child and adolescent obesity to identify the theoretical frameworks applied, thus understanding how...

  20. A Theoretical Study of Remobilizing Surfactant Retarded Fluid Particle Interfaces

    Science.gov (United States)

    Wang, Yanping; Papageorgiou, Dimitri; Maldarelli, Charles

    1996-01-01

    Microgravity processes must rely on mechanisms other than bouyancy to move bubbles or droplets from one region to another in a continuous liquid phase. One suggested method is thermocapillary migration in which a temperature gradient is applied to the continuous phase. When a fluid particle contacts this gradient, one pole of the particle becomes warmer than the opposing pole. The interfacial tension between the drop or bubble phase and the continuous phase usually decreases with temperature. Thus the cooler pole is of higher interfacial tension than the warmer pole, and the interface is tugged in the direction of the cooler end. This thermocapillary or thermally induced Marangoni surface stress causes a fluid streaming in the continuous phase from which develops a viscous shear traction and pressure gradient which together propel the particle in the direction of the warmer fluid. In this paper, we provide a theoretical basis for remobilizing surfactant retarded fluid particle interfaces in an effort to make viable the use of thermocapillary migrations for the management of bubbles and drops in microgravity,

  1. Theoretical and Experimental Studies of Elementary Particle Physics

    Energy Technology Data Exchange (ETDEWEB)

    Evans, Harold G [Indiana University; Kostelecky, V Alan [Indiana University; Musser, James A [Indiana University

    2013-07-29

    The elementary particle physics research program at Indiana University spans a broad range of the most interesting topics in this fundamental field, including important contributions to each of the frontiers identified in the recent report of HEPAP's Particle Physics Prioritization Panel: the Energy Frontier, the Intensity Frontier, and the Cosmic Frontier. Experimentally, we contribute to knowledge at the Energy Frontier through our work on the D0 and ATLAS collaborations. We work at the Intensity Frontier on the MINOS and NOvA experiments and participate in R&D for LBNE. We are also very active on the theoretical side of each of these areas with internationally recognized efforts in phenomenology both in and beyond the Standard Model and in lattice QCD. Finally, although not part of this grant, members of the Indiana University particle physics group have strong involvement in several astrophysics projects at the Cosmic Frontier. Our research efforts are divided into three task areas. The Task A group works on D0 and ATLAS; Task B is our theory group; and Task C contains our MINOS, NOvA, and LBNE (LArTPC) research. Each task includes contributions from faculty, senior scientists, postdocs, graduate and undergraduate students, engineers, technicians, and administrative personnel. This work was supported by DOE Grant DE-FG02-91ER40661. In the following, we describe progress made in the research of each task during the final period of the grant, from November 1, 2009 to April 30, 2013.

  2. Theoretical study on the constricted flow phenomena in arteries

    Science.gov (United States)

    Sen, S.; Chakravarty, S.

    2012-12-01

    The present study is dealt with the constricted flow characteristics of blood in arteries by making use of an appropriate mathematical model. The constricted artery experiences the generated wall shear stress due to flow disturbances in the presence of constriction. The disturbed flow in the stenosed arterial segment causes malfunction of the cardiovascular system leading to serious health problems in the form of heart attack and stroke. The flowing blood contained in the stenosed artery is considered to be non-Newtonian while the flow is treated to be two-dimensional. The present pursuit also accounts for the motion of the arterial wall and its effect on local fluid mechanics. The flow analysis applies the time-dependent, two-dimensional incompressible nonlinear Navier-Stokes equations for non-Newtonian fluid representing blood. An extensive quantitative analysis presented at the end of the paper based on large scale numerical computations of the quantities of major physiological significance enables one to estimate the constricted flow characteristics in the arterial system under consideration which deviates significantly from that of normal physiological flow conditions.

  3. Fluoride Anion Recognition by a Multifunctional Urea Derivative: An Experimental and Theoretical Study.

    Science.gov (United States)

    Schiller, Jana; Pérez-Ruiz, Raúl; Sampedro, Diego; Marqués-López, Eugenia; Herrera, Raquel P; Díaz Díaz, David

    2016-05-09

    In this work we demonstrate the ability of a multifaceted N,N'-disubstituted urea to selectively recognize fluoride anion (F(-)) among other halides. This additional function is now added to its already reported organocatalytic and organogelator properties. The signaling mechanism relies on the formation of a charge-transfer (CT) complex between the urea-based sensor and F¯ in the ground state with a high association constant as demonstrated by absorption and fluorescence spectroscopy. The nature of the hydrogen bonding interaction between the sensor and F¯ was established by ¹H-NMR studies and theoretical calculations. Moreover, the recovery of the sensor was achieved by addition of methanol.

  4. Theoretical and experimental study of electroporation of red blood cells using MEMS technology

    KAUST Repository

    Deng, Peigang

    2010-01-01

    A theoretical and experimental study of electroporation (EP) of red blood cells (RBCs) was presented in this paper. With additional strain energy, an energy-based model of an electropore induced on a RBC\\'s membrane at different electric fields was proposed to predict the critical EP electric field strength. In addition, EP experiments with red blood cells at single-cell level was carried out on a micro EP chip. The measured critical EP electric field strengths are in agreement with the numerical predictions. ©2010 IEEE.

  5. A combined experimental and theoretical study on realizing and using laser controlled torsion of molecules

    DEFF Research Database (Denmark)

    Madsen, Christian Bruun; Madsen, Lars Bojer; Viftrup, Simon

    2009-01-01

    It is demonstrated that strong laser pulses can introduce torsional motion in the axially chiral molecule 3,5-difluoro-3',5'-dibromobiphenyl. A nanosecond laser pulse spatially aligns the stereogenic carbon-carbon (C–C) bond axis allowing a perpendicularly polarized, intense femtosecond pulse...... to initiate torsional motion accompanied by a rotation about the fixed axis. We monitor the induced motion by femtosecond time-resolved Coulomb explosion imaging. Our theoretical analysis corroborates the experimental findings and on the basis of these results we discuss future applications of laser......-induced torsion, viz., time-resolved studies of deracemization and laser controlled molecular junctions based on molecules with torsion....

  6. Theoretical studies on the reaction pathways of electronically excited DAAF

    Energy Technology Data Exchange (ETDEWEB)

    Quenneville, Jason M [Los Alamos National Laboratory; Moore, David S [Los Alamos National Laboratory

    2009-01-01

    an explosive compound. Here we describe high level quantum chemistry calculations aimed at mapping the electronic states involved in excitation of 3,3{prime}-Diamino-4,4{prime}-azoxyfurazan (DAAF) with 400-nm light. DAAF is a high-nitrogen high explosive that is of interest for its relative insensitivity to shock compression. The goal of the theoretical work described here is to determine the competing pathways for radiative and non-radiative electronic state quenching in an effort to help guide spectroscopic experiments being conducted in tandem.

  7. Theoretical study of ultraviolet induced photodissociation dynamics of sulfuric acid

    Energy Technology Data Exchange (ETDEWEB)

    Murakami, Tatsuhiro; Ohta, Ayumi; Suzuki, Tomoya; Ikeda, Kumiko [Department of Materials and Life Sciences, Faculty of Science and Technology, Sophia University, 7-1 Kioi-Cho, Chiyoda-ku, Tokyo 102-8554 (Japan); Danielache, Sebastian O. [Department of Materials and Life Sciences, Faculty of Science and Technology, Sophia University, 7-1 Kioi-Cho, Chiyoda-ku, Tokyo 102-8554 (Japan); Earth-Life Science Institute (ELSI), Tokyo Institute of Technology (Japan); Department of Environmental Science and Techonology, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, Yoohama 226-8502 (Japan); Nanbu, Shinkoh, E-mail: shinkoh.nanbu@sophia.ac.jp [Department of Materials and Life Sciences, Faculty of Science and Technology, Sophia University, 7-1 Kioi-Cho, Chiyoda-ku, Tokyo 102-8554 (Japan)

    2015-05-01

    Highlights: • Photodissociation dynamics of H{sub 2}SO{sub 4} at low-lying electronically excited states were investigated. • Photochemical processes were simulated by on-the-fly ab initio MD. • Sulfuric acid after the excitation to the S{sub 1} state dissociated to HSO{sub 4}(1{sup 2}A″) + H({sup 2}S). • Sulfuric acid after the excitation to the S{sub 2} state dissociated to HSO{sub 4}(2{sup 2}A″) + H({sup 2}S). • The energy region of the UV spectra where NMD fractionation may occur is predicted. - Abstract: Photodissociation dynamics of sulfuric acid after excitation to the first and second excited states (S{sub 1} and S{sub 2}) were studied by an on-the-fly ab initio molecular dynamics simulations based on the Zhu–Nakamura version of the trajectory surface hopping (ZN-TSH). Forces acting on the nuclear motion were computed on-the-fly by CASSCF method with Dunning’s augmented cc-pVDZ basis set. It was newly found that the parent molecule dissociated into two reaction-channels (i) HSO{sub 4}(1{sup 2}A″) + H({sup 2}S) by S{sub 1}-excitation, and (ii) HSO{sub 4}(2{sup 2}A″) + H({sup 2}S) by S{sub 2}-excitation. The direct dissociation dynamics yield products different from the SO{sub 2} + 2OH fragments often presented in the literature. Both channels result in the same product and differs only in the electronic state of the HSO{sub 4} fragment{sub .} The trajectories running on S{sub 2} do not hop with S{sub 0} and a nonadiabatic transition happens at the S{sub 2}–S{sub 1} conical intersection located at a longer OH bond-length than the S{sub 1}–S{sub 0} intersection producing an electronic excited state (2{sup 2}A″) of HSO{sub 4} product.

  8. Theoretical and computational studies in protein folding, design, and function

    Science.gov (United States)

    Morrissey, Michael Patrick

    2000-10-01

    In this work, simplified statistical models are used to understand an array of processes related to protein folding and design. In Part I, lattice models are utilized to test several theories about the statistical properties of protein-like systems. In Part II, sequence analysis and all-atom simulations are used to advance a novel theory for the behavior of a particular protein. Part I is divided into five chapters. In Chapter 2, a method of sequence design for model proteins, based on statistical mechanical first-principles, is developed. The cumulant design method uses a mean-field approximation to expand the free energy of a sequence in temperature. The method successfully designs sequences which fold to a target lattice structure at a specific temperature, a feat which was not possible using previous design methods. The next three chapters are computational studies of the double mutant cycle, which has been used experimentally to predict intra-protein interactions. Complete structure prediction is demonstrated for a model system using exhaustive, and also sub-exhaustive, double mutants. Nonadditivity of enthalpy, rather than of free energy, is proposed and demonstrated to be a superior marker for inter-residue contact. Next, a new double mutant protocol, called exchange mutation, is introduced. Although simple statistical arguments predict exchange mutation to be a more accurate contact predictor than standard mutant cycles, this hypothesis was not upheld in lattice simulations. Reasons for this inconsistency will be discussed. Finally, a multi-chain folding algorithm is introduced. Known as LINKS, this algorithm was developed to test a method of structure prediction which utilizes chain-break mutants. While structure prediction was not successful, LINKS should nevertheless be a useful tool for the study of protein-protein and protein-ligand interactions. The last chapter of Part I utilizes the lattice to explore the differences between standard folding, from

  9. A queueing-theoretic analysis of the threshold-based exhaustive data-backup scheduling policy

    Science.gov (United States)

    Claeys, Dieter; Dorsman, Jan-Pieter; Saxena, Apoorv; Walraevens, Joris; Bruneel, Herwig

    2017-07-01

    We analyse the threshold-based exhaustive data backup scheduling mechanism by means of a queueing-theoretic approach. Data packets that have not yet been backed up are modelled by customers waiting for service (back-up). We obtain the probability generating function of the system content (backlog size) at random slot boundaries in steady state.

  10. Theoretical foundations of international migration process studies: analysis of key migration theories development

    Directory of Open Access Journals (Sweden)

    Shymanska K.V.

    2017-03-01

    Full Text Available The need for transformation of Ukraine's migration policy based on globalized world development trends and in response to the challenges of European integration transformations causes the need of researching the theoretical and methodological basis of migration studies, and the regulations of existing theories of international migration. The bibliometric analysis of scientific publications on international migration in cites indexes found that the recent researches on these problems acquire interdisciplinary character. It necessitates the transformation of migration study approaches basing on economic, social, institutional theories and concepts synthesis. The article is devoted to the study of theoretical regulations of existing international migration theories in the context of the evolution of scientists’ views on this phenomenon. The author found that the existing theories of international migration should be divided into three categories (microeconomic, macroeconomic, globalizational that contributes to their understanding in the context of implementation possibilities in migrational public administration practice. It allows to determine the theories which should be used for Ukrainian state migration policy constructing and eliminating or reducing the external migration negative effects.

  11. Theoretical study of intramolecular hydrogen bonding in the halo ...

    Indian Academy of Sciences (India)

    Intramolecular hydrogen bonding (IHB) of 1-amino-3-imino-prop-1-ene (AIP), as the simplest resonance-assisted ... correlations between IHB energies based on Espinosa's equation and −G(r)/V(r) values, total electronic den- sity, Laplacian of total ... bonyl oxygen atom.15–17 Finally, electron-withdrawing groups that are ...

  12. Spectrophotometric and theoretical studies on the determination of ...

    African Journals Online (AJOL)

    Purpose: To develop a simple and cost effective spectrophotometric method for the determination of etilefrine hydrochloride (ET) in pharmaceutical formulations and human plasma. Methods: The method is based on extraction of ET into chloroform as ion-pair complexes with bromocresol green (BCG) and methyl orange ...

  13. Spectrophotometric and theoretical studies on the determination of ...

    African Journals Online (AJOL)

    Methods: The method is based on extraction of ET into chloroform as ion-pair complexes with bromocresol green (BCG) and methyl orange (MO) in acidic medium. The interaction of ET with BCG and MO reagents were investigated using B3LYP/6-31G(d) level of theory. The geometrical parameters of the interacting species ...

  14. Theoretical study on a solar collector loop during stagnation

    DEFF Research Database (Denmark)

    Chen, Ziqian; Dragsted, Janne; Furbo, Simon

    2010-01-01

    A mathematical model simulating the stagnation behavior of a pressurized solar collector loop with solar collectors with a good emptying behavior is developed. Based on the pre-pressure of the expansion vessel, the system filling pressure of the solar collector loop and the design of the solar co...

  15. Theoretical study on β-aminoacroleine; Density functional theory ...

    Indian Academy of Sciences (India)

    Keywords. −Aminoacroleine; intramolecular hydrogen bond; NBO; AIM and harmonic oscillator model of aromaticity index (HOMA). ... The -electron delocalization parameter () as a geometrical indicator of a local aromaticity and the geometry-based HOMA have also been calculated. Furthermore, the analysis of ...

  16. Electronic and optical properties of spodumene gemstone: A theoretical study

    Science.gov (United States)

    de Lima, A. F.; Souza, S. O.; Lalic, M. V.

    2008-03-01

    The spodumene (LiAlSi 2O 6) is a natural silicate with monoclinic structure, interesting for a jewel industry and possible application as a scintillator. In this paper we present the electronic structure and some of the basic optical properties of the pure spodumene crystal, as calculated by the first-principles, density functional based, full potential linear augmented plane wave method.

  17. Fatigue study on the actuation performance of macro fiber composite (MFC): theoretical and experimental approach

    Science.gov (United States)

    Pandey, Akash; Arockiarajan, A.

    2017-03-01

    Macro fiber composite (MFC) is extensively used in vibration control and actuation applications due to its high flexibility and enhanced coupling coefficients. During these applications, MFCs are subjected to the continuous cyclic electrical loading, which may lead to the degradation in its actuation performance. In order to predict the life cycle of MFCs, an experimental setup has been devised and experiments are performed under cyclic loading condition. Efforts involved in the experiments are huge in terms of time and cost. Hence, an attempt has been made to develop a theoretical model to predict the fatigue behavior of MFCs. A nonlinear finite element method has been formulated based on Kirchhoff plate theory wherein the fatigue failure criterion based on strain energy is embedded. Simulated results based on the proposed model is compared with experimental observation and are in good agreement with each other. Variation in the life cycle of MFCs are also studied for different operating temperatures as well as structural/geometric configurations.

  18. A Theoretical and Experimental Study of DNA Self-assembly

    Science.gov (United States)

    Chandran, Harish

    The control of matter and phenomena at the nanoscale is fast becoming one of the most important challenges of the 21st century with wide-ranging applications from energy and health care to computing and material science. Conventional top-down approaches to nanotechnology, having served us well for long, are reaching their inherent limitations. Meanwhile, bottom-up methods such as self-assembly are emerging as viable alternatives for nanoscale fabrication and manipulation. A particularly successful bottom up technique is DNA self-assembly where a set of carefully designed DNA strands form a nanoscale object as a consequence of specific, local interactions among the different components, without external direction. The final product of the self-assembly process might be a static nanostructure or a dynamic nanodevice that performs a specific function. Over the past two decades, DNA self-assembly has produced stunning nanoscale objects such as 2D and 3D lattices, polyhedra and addressable arbitrary shaped substrates, and a myriad of nanoscale devices such as molecular tweezers, computational circuits, biosensors and molecular assembly lines. In this dissertation we study multiple problems in the theory, simulations and experiments of DNA self-assembly. We extend the Turing-universal mathematical framework of self-assembly known as the Tile Assembly Model by incorporating randomization during the assembly process. This allows us to reduce the tile complexity of linear assemblies. We develop multiple techniques to build linear assemblies of expected length N using far fewer tile types than previously possible. We abstract the fundamental properties of DNA and develop a biochemical system, which we call meta-DNA, based entirely on strands of DNA as the only component molecule. We further develop various enzyme-free protocols to manipulate meta-DNA systems and provide strand level details along with abstract notations for these mechanisms. We simulate DNA circuits by

  19. A beginner's guide to writing the nursing conceptual model-based theoretical rationale.

    Science.gov (United States)

    Gigliotti, Eileen; Manister, Nancy N

    2012-10-01

    Writing the theoretical rationale for a study can be a daunting prospect for novice researchers. Nursing's conceptual models provide excellent frameworks for placement of study variables, but moving from the very abstract concepts of the nursing model to the less abstract concepts of the study variables is difficult. Similar to the five-paragraph essay used by writing teachers to assist beginning writers to construct a logical thesis, the authors of this column present guidelines that beginners can follow to construct their theoretical rationale. This guide can be used with any nursing conceptual model but Neuman's model was chosen here as the exemplar.

  20. Theoretical and experimental studies on in-plane stiffness of integrated container structure

    Directory of Open Access Journals (Sweden)

    Xiaoxiong Zha

    2016-03-01

    Full Text Available This article presents analytical, numerical, and experimental studies on the in-plane stiffness of container buildings. First, based on diaphragm theory, parallel corrugated direction stiffness of corrugated sheet has been deduced, and based on energy method, shear modulus of two elastic principal directions of orthotropic plate has been deduced, and through stiffness conversion method, the stiffness relationship between parallel corrugated direction and vertical corrugated direction has been obtained. Combined with container frame, the container stiffness of loading end and non-loading end, as bottom side beam fixed, has been obtained. Second, through the software Abaqus, full-scale container model has been established. The loading–displacement curve of finite element model has been compared with theoretical analysis and has a good agreement. Third, through 20 and 40 ft container, corresponding experimental verification has been done, and by comparison of container stiffness, the theoretical analysis and finite element simulation have been verified. Finally, based on verified finite element model, parametric analysis of corrugated sheet size, corrugated sheeting cross section, elasticity modulus of top side beam, and every plate action for container stiffness have been given. Research result has made feasible in design and construction of container buildings and can provide some references to corresponding specification preparation.

  1. Theoretical study of hyperfine structure constants of Ga isotopes

    Science.gov (United States)

    Wang, Q. M.; Li, J. G.; Fritzsche, S.; Godefroid, M.; Chang, Z. W.; Dong, C. Z.

    2012-11-01

    The hyperfine structure constants for the ground 4s24p 2P°3/2 and lowest excited states 4s25s 2S1/2 of 71Ga are calculated using the GRASP2K package based on the multi-configuration Dirac-Hartree-Fock method. Furthermore, the magnetic dipole (μ) and the electric quadrupole (Q) moments of the Ga isotopes from 67Ga to 81Ga are derived.

  2. Theoretical and Experimental Study of Bimetal-Pipe Hydroforming

    OpenAIRE

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

    2014-01-01

    The corrosion of oil country tubular goods (OCTG) gets more and more serious especially in the acidic environment. So, it is very important to develop a perfect anticorrosion technology for exploring sour oil and gas fields economically and safely. Analysis indicates that the bimetal-pipe (BP) which consists of the base layer of low carbon steel and a corrosion resistant alloy (CRA) cladding layer is an economic and reliable anticorrosion technology and has broad application prospects in the ...

  3. Transparency in Transcribing: Making Visible Theoretical Bases Impacting Knowledge Construction from Open-Ended Interview Records

    Directory of Open Access Journals (Sweden)

    Audra Skukauskaite

    2012-01-01

    Full Text Available This article presents a reflexive analysis of two transcripts of an open-ended interview and argues for transparency in transcribing processes and outcomes. By analyzing ways in which a researcher's theories become consequential in producing and using transcripts of an open-ended interview, this paper makes visible the importance of examining and presenting theoretical bases of transcribing decisions. While scholars across disciplines have argued that transcribing is a theoretically laden process (GREEN, FRANQUIZ & DIXON, 1997; KVALE & BRINKMAN, 2009, few have engaged in reflexive analyses of the data history to demonstrate the consequences particular theoretical and methodological approaches pose in producing knowledge claims and inciting dialogues across traditions. The article demonstrates how theory-method-claim relationships in transcribing influence research transparency and warrantability. URN: http://nbn-resolving.de/urn:nbn:de:0114-fqs1201146

  4. Theoretical and Policy Implications of Case Study Findings About Federal Efforts to Improve Public Schools

    Science.gov (United States)

    Gross, Neal

    1977-01-01

    Impediments to educational change were identified in six case studies of major innovative efforts in school systems. Their theoretical and policy implications are examined. The findings suggest the need for a reformulation of the theoretical scheme most frequently used to account for the fate of organizational innovations: overcoming resistance to…

  5. Development of theoretical oxygen saturation calibration curve based on optical density ratio and optical simulation approach

    Science.gov (United States)

    Jumadi, Nur Anida; Beng, Gan Kok; Ali, Mohd Alauddin Mohd; Zahedi, Edmond; Morsin, Marlia

    2017-09-01

    The implementation of surface-based Monte Carlo simulation technique for oxygen saturation (SaO2) calibration curve estimation is demonstrated in this paper. Generally, the calibration curve is estimated either from the empirical study using animals as the subject of experiment or is derived from mathematical equations. However, the determination of calibration curve using animal is time consuming and requires expertise to conduct the experiment. Alternatively, an optical simulation technique has been used widely in the biomedical optics field due to its capability to exhibit the real tissue behavior. The mathematical relationship between optical density (OD) and optical density ratios (ODR) associated with SaO2 during systole and diastole is used as the basis of obtaining the theoretical calibration curve. The optical properties correspond to systolic and diastolic behaviors were applied to the tissue model to mimic the optical properties of the tissues. Based on the absorbed ray flux at detectors, the OD and ODR were successfully calculated. The simulation results of optical density ratio occurred at every 20 % interval of SaO2 is presented with maximum error of 2.17 % when comparing it with previous numerical simulation technique (MC model). The findings reveal the potential of the proposed method to be used for extended calibration curve study using other wavelength pair.

  6. Theoretical study of diaquamalonatozinc(II) single crystal for ...

    Indian Academy of Sciences (India)

    MITESH CHAKRABORTY

    2017-11-28

    Nov 28, 2017 ... and rare earth ion complexes doped in the host contain- ... Studies of the relaxation behaviour in complexes due to ZFS .... From the EPR experimental study of DAMZ single crystal with posi- tive sign of axial ZFS D and rhombic ZFS E, the dopant. Mn(II) is expected to exhibit compressed octahedron.

  7. Theoretical and Experimental Studies of Magneto-Rayleigh-Taylor Instabilities

    Energy Technology Data Exchange (ETDEWEB)

    Lau, Yue Ying [University of Michigan, Ann Arbor, MI (United States); Gilgenbach, Ronald [University of Michigan, Ann Arbor, MI (United States)

    2013-07-07

    Magneto-Rayleigh-Taylor instability (MRT) is important to magnetized target fusion, wire-array z-pinches, and equation-of-state studies using flyer plates or isentropic compression. It is also important to the study of the crab nebula. The investigators performed MRT experiments on thin foils, driven by the mega-ampere linear transformer driver (LTD) facility completed in their laboratory. This is the first 1-MA LTD in the USA. Initial experiments on the seeding of MRT were performed. Also completed was an analytic study of MRT for a finite plasma slab with arbitrary magnetic fields tangential to the interfaces. The effects of magnetic shear and feedthrough were analyzed.

  8. Plasmid stability analysis based on a new theoretical model employing stochastic simulations.

    Directory of Open Access Journals (Sweden)

    Olesia Werbowy

    Full Text Available Here, we present a simple theoretical model to study plasmid stability, based on one input parameter which is the copy number of plasmids present in a host cell. The Monte Carlo approach was used to analyze random fluctuations affecting plasmid replication and segregation leading to gradual reduction in the plasmid population within the host cell. This model was employed to investigate maintenance of pEC156 derivatives, a high-copy number ColE1-type Escherichia coli plasmid that carries an EcoVIII restriction-modification system. Plasmid stability was examined in selected Escherichia coli strains (MG1655, wild-type; MG1655 pcnB, and hyper-recombinogenic JC8679 sbcA. We have compared the experimental data concerning plasmid maintenance with the simulations and found that the theoretical stability patterns exhibited an excellent agreement with those empirically tested. In our simulations, we have investigated the influence of replication fails (α parameter and uneven partition as a consequence of multimer resolution fails (δ parameter, and the post-segregation killing factor (β parameter. All of these factors act at the same time and affect plasmid inheritance at different levels. In case of pEC156-derivatives we concluded that multimerization is a major determinant of plasmid stability. Our data indicate that even small changes in the fidelity of segregation can have serious effects on plasmid stability. Use of the proposed mathematical model can provide a valuable description of plasmid maintenance, as well as enable prediction of the probability of the plasmid loss.

  9. Secondary Analysis of Interviews: Using Codes and Theoretical Concepts From the Primary Study

    Directory of Open Access Journals (Sweden)

    Irena Medjedovic

    2005-01-01

    Full Text Available Despite the possibilities of using secondary analysis in social science there are reservations about methodological and ethic issues. Furthermore, the method is under-utilised in Germany due to the lack of readiness and access to the primary data. In our opinion, the lack of methodological experiences dominates scepticism. Using an interview from a panel-study about young adults entering the job market, we show in our contribution the opportunities, constraints and circumstances involved in secondary analysis. When carrying out secondary analysis, usually the demand for data is restricted to original data from the primary study. However, based on our experience, codes and category schemes used in the computer-assisted qualitative data analysis (CAQDAS of the primary study are also adequate for performing secondary analysis. Under certain conditions inductive analysis is possible even when relying on theoretical concepts like typologies used in the primary study. If such schemes have the heuristic function of an "oversized card-index box" with broad and not apriori theoretically deduced categories, their applicability for secondary analysis should not contradict open-ended coding in the process of creating in-vivo-codes. URN: urn:nbn:de:0114-fqs0501462

  10. Dissociative ionisation of adamantane: a combined theoretical and experimental study.

    Science.gov (United States)

    Candian, Alessandra; Bouwman, Jordy; Hemberger, Patrick; Bodi, Andras; Tielens, Alexander G G M

    2017-11-20

    Diamond nanoparticles, or nanodiamonds, are intriguing carbon-based materials which, maybe surprisingly, are the most abundant constituent of presolar grains. While the spectroscopic properties of even quite large diamondoids have already been explored, little is known about their unimolecular fragmentation processes. In this paper we characterise the dissociative ionisation of adamantane (C10H16) - the smallest member of the diamondoid family - utilising imaging Photoelectron Photoion Coincidence (iPEPICO) spectroscopy and Density Functional Theory (DFT) calculations. We have found adamantane to dissociatively photoionise via several parallel channels of which H, C3H7 and C4H8 losses are the most important ones. Calculations confirm the existence of a rate-limiting transition state for the multiple C-loss channels, which is located at 10.55 eV with respect to neutral adamantane. In addition, we found dissociation channels leading to small cationic hydrocarbons, which may be relevant in the interstellar medium.

  11. Experimental and Theoretical Studies in Hydrogen-Bonding Organocatalysis

    Directory of Open Access Journals (Sweden)

    Matej Žabka

    2015-08-01

    Full Text Available Chiral thioureas and squaramides are among the most prominent hydrogen-bond bifunctional organocatalysts now extensively used for various transformations, including aldol, Michael, Mannich and Diels-Alder reactions. More importantly, the experimental and computational study of the mode of activation has begun to attract considerable attention. Various experimental, spectroscopic and calculation methods are now frequently used, often as an integrated approach, to establish the reaction mechanism, the mode of activation or explain the stereochemical outcome of the reaction. This article comprises several case studies, sorted according to the method used in their study. The aim of this review is to give the investigators an overview of the methods currently utilized for mechanistic investigations in hydrogen-bonding organocatalysis.

  12. Integrated Experimental and Theoretical Studies of Stem Cells.

    Science.gov (United States)

    Sladitschek, Hanna L; Neveu, Pierre A

    2017-01-01

    Stem cells have to balance self-renewal and differentiation. The dynamic nature of these fate decisions has made stem cell study by traditional methods particularly challenging. Here we highlight recent advances in the field that draw on combining quantitative experiments and modeling to illuminate the biology of stem cells both in vitro and in vivo. Recent studies have shown that seemingly complex processes such as the fate decision-making of stem cells or the self-organization of developing tissues obey remarkably simple mathematical models. Negative feedback loops appear to stabilize cellular states hereby ensuring robust fate decision-making and reproducible outcomes. Stochastic fate decisions can account for the great variability observed in biological systems. The study of stem cells is hampered by the necessity to track the fate of a cell's progeny over time. Confronting experiments with simple predictive models has allowed to circumvent this problem and gain insights from stem cell heterogeneity in vitro to organ morphogenesis.

  13. TEBPP: Theoretical and Experimental study of Beam-Plasma-Physics

    Science.gov (United States)

    Anderson, H. R.; Bernstein, W.; Linson, L. M.; Papadopoulos, K.; Kellogg, P. J.; Szuszczewicz, E. P.; Hallinan, T. J.; Leinbach, H.

    1980-01-01

    The interaction of an electron beam (0 to 10 keV, 0 to 1.5 Amp) with the plasma and neutral atmospheres at 200 to 400 km altitude is studied with emphasis on applications to near Earth and cosmical plasmas. The interaction occurs in four space time regions: (1) near electron gun, beam coming into equilibrium with medium; (2) equilibrium propagation in ionosphere; (3) ahead of beam pulse, temporal and spatial precursors; (4) behind a beam pulse. While region 2 is of the greatest interest, it is essential to study Region 1 because it determines the characteristics of the beam as it enters 2 through 4.

  14. Theoretical studies of the dynamics of chemical reactions

    Energy Technology Data Exchange (ETDEWEB)

    Wagner, A.F. [Argonne National Laboratory, IL (United States)

    1993-12-01

    Recent research effort has focussed on several reactions pertinent to combustion. The formation of the formyl radical from atomic hydrogen and carbon monoxide, recombination of alkyl radicals and halo-alkyl radicals with halogen atoms, and the thermal dissociation of hydrogen cyanide and acetylene have been studied by modeling. In addition, the inelastic collisions of NCO with helium have been investigated.

  15. Theoretical Studies in Chemical Kinetics - Annual Report, 1970.

    Science.gov (United States)

    Karplus, Martin

    1970-10-01

    The research performed includes (a) Alkali-Halide, Alkali-Halide (MX, M’X’) Exchange Reactions; (b) Inversion Problem; (c) Quantum Mechanics of Scattering Processes, (d) Transition State Analysis of Classical Trajectories, (e) Differential Cross Sections from Classical Trajectories; and (f) Other Studies.

  16. Theoretical Study of Spin Crossover in 30 Iron Complexes

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2016-01-01

    Spin crossover was studied in 30 iron complexes using density functional theory to quantify the direction and magnitude of dispersion, relativistic effects, zero-point energies, and vibrational entropy. Remarkably consistent entropy−enthalpy compensation was identified. Zero-point energies favor ...

  17. Theoretical Study of Physiochemical Properties of Insulin-like ...

    African Journals Online (AJOL)

    The computational approach to studying structural changes in a wide range of physical and biological problems, the empirical force fields, have great difficulty in simulating folding of Insulin-like Growth Factor 1 (IGF-1). In an effort to understand the conformational preferences that may be attributed to stereoelectronic effects, ...

  18. A theoretical parametric study of Water Flooding | Ohirhian | Journal ...

    African Journals Online (AJOL)

    A multidimensional mathematical model derived by combining equation of continuity and Darcy's law and solved using the strongly implicit procedure (SIP) has been used to study the effects of permeability distribution, shape of the relative permeability and capillary pressure curves, ratio of water to oil viscosity, and amount ...

  19. Synthesis, experimental and theoretical studies of two cocrystals in 1 ...

    Indian Academy of Sciences (India)

    (API) and electronic industry.11–20 Also, several theo- retical studies have been performed on these structural molecules.21–26. In this paper research, we report the synthesis and characterization of two novel cocrystals, [(DABTZ). ∗For correspondence. (bpo)] (1) and [(DABTZ) (bpa)] (2) by elemental and thermal analysis ...

  20. A Correlational Study of Students' Theoretical and Practical

    African Journals Online (AJOL)

    Galadanci & Mukhtar

    Scores in Computer Applications Courses in Bayero University Kano. A CORRELATIONAL STUDY OF STUDENTS ... students of Computer Science with Economics in Bayero. University, Kano, Nigeria, in year 1 and ... School Certificate (WASC) examinations showed little correlation between the performance of students in ...

  1. Theoretical study of the catalytic desulfurization mechanism of ...

    African Journals Online (AJOL)

    The desulfurization process of compounds implicates two steps. The first step is the adsorption process on the catalytic site and the second, the breaking of the carbon-heteroatom bond leading to the heteroatom elimination. The adsorption process of thiiren have been studied and published in previous works. The results ...

  2. Platinum and palladium on carbon nanotubes : Experimental and theoretical studies

    NARCIS (Netherlands)

    Adjizian, J. J.; De Marco, P.; Suarez-Martinez, I.; El Mel, A. A.; Snyders, R.; Gengler, R. Y. N.; Rudolf, P.; Ke, X.; Van Tendeloo, G.; Bittencourt, C.; Ewels, C. P.

    2013-01-01

    Pristine and oxygen plasma functionalised carbon nanotubes (CNTs) were studied after the evaporation of Pt and Pd atoms. High resolution transmission electron microscopy shows the formation of metal nanoparticles at the CNT surface. Oxygen functional groups grafted by the plasma functionalization

  3. Theoretical study of the mechanism of proton transfer in tautomeric ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 113; Issue 4 ... Proton transfers; tautomerism; dissociative process; direct proton transfer. Abstract. Semiempirical SCF-MO studies of tautomerism in alloxan preclude the possibility of direct proton transfer in the gas phase due to the strain in the four-centred transition ...

  4. Comparison of subset-based local and FE-based global digital image correlation: Theoretical error analysis and validation

    KAUST Repository

    Pan, B.

    2016-03-22

    Subset-based local and finite-element-based (FE-based) global digital image correlation (DIC) approaches are the two primary image matching algorithms widely used for full-field displacement mapping. Very recently, the performances of these different DIC approaches have been experimentally investigated using numerical and real-world experimental tests. The results have shown that in typical cases, where the subset (element) size is no less than a few pixels and the local deformation within a subset (element) can be well approximated by the adopted shape functions, the subset-based local DIC outperforms FE-based global DIC approaches because the former provides slightly smaller root-mean-square errors and offers much higher computation efficiency. Here we investigate the theoretical origin and lay a solid theoretical basis for the previous comparison. We assume that systematic errors due to imperfect intensity interpolation and undermatched shape functions are negligibly small, and perform a theoretical analysis of the random errors or standard deviation (SD) errors in the displacements measured by two local DIC approaches (i.e., a subset-based local DIC and an element-based local DIC) and two FE-based global DIC approaches (i.e., Q4-DIC and Q8-DIC). The equations that govern the random errors in the displacements measured by these local and global DIC approaches are theoretically derived. The correctness of the theoretically predicted SD errors is validated through numerical translation tests under various noise levels. We demonstrate that the SD errors induced by the Q4-element-based local DIC, the global Q4-DIC and the global Q8-DIC are 4, 1.8-2.2 and 1.2-1.6 times greater, respectively, than that associated with the subset-based local DIC, which is consistent with our conclusions from previous work. © 2016 Elsevier Ltd. All rights reserved.

  5. Is it really theoretical? A review of sampling in grounded theory studies in nursing journals.

    Science.gov (United States)

    McCrae, Niall; Purssell, Edward

    2016-10-01

    Grounded theory is a distinct method of qualitative research, where core features are theoretical sampling and constant comparative analysis. However, inconsistent application of these activities has been observed in published studies. This review assessed the use of theoretical sampling in grounded theory studies in nursing journals. An adapted systematic review was conducted. Three leading nursing journals (2010-2014) were searched for studies stating grounded theory as the method. Sampling was assessed using a concise rating tool. A high proportion (86%) of the 134 articles described an iterative process of data collection and analysis. However, half of the studies did not demonstrate theoretical sampling, with many studies declaring or indicating a purposive sampling approach throughout. Specific reporting guidelines for grounded theory studies should be developed to ensure that study reports describe an iterative process of fieldwork and theoretical development. © 2016 John Wiley & Sons Ltd.

  6. Theoretical study of symmetry of flux onto a capsule

    Energy Technology Data Exchange (ETDEWEB)

    Duan, Hao; Wu, Changshu; Zou, Shiyang, E-mail: duan-hao@iapcm.ac.cn [Institute of Applied Physics and Computational Mathematics, Beijing 100094 (China); Pei, Wenbing [Shanghai Institute of Laser Plasma, China Academy of Engineering Physics, Shanghai 201800 (China)

    2015-09-15

    An analytic model to describe the flux asymmetry onto a capsule based on the viewfactor approximation is developed and verified with numerical simulations. By using a nested spheres technique to represent the various sources of flux asymmetry, the model can treat spherically and cylindrically symmetric hohlraums, e.g., cylinder, elliptic, and rugby. This approach includes the more realistic case of frequency-dependent flux asymmetry compared with the more standard frequency-integrated or single-frequency approaches [D. W. Phillion and S. M. Pollaine, Phys. Plasmas 1, 2963 (1994)]. Correspondingly, the approach can be used to assess x-ray preheat asymmetry generated from localized laser absorption in the high-Z hohlraum wall. For spherical hohlraums with 4, 6, or 8 laser entrance holes (LEHs), an optimal configuration of LEHs, laser spot placement, and angle-of-incidence of the single-ringed laser beams is defined. An analogy between minimizing the flux asymmetry onto a capsule and the Thomson problem of point charge placement on a sphere for minimized energy is shown.

  7. EXPERIMENTAL AND THEORETICAL STUDIES OF REGIONAL SEISMIC SAFETY (BAIKAL REGION

    Directory of Open Access Journals (Sweden)

    Yu. А. Berzhinsky

    2015-09-01

    Full Text Available  The article reviews problems of regional seismic safety and current programs aimed at earthquake proofing of buildings, houses, facilities and life-support systems. It describes the main scientific methodological principles for certification of buildings and facilities located in earthquake-prone regions. With reference to case studies of Angarsk, Shelekhov and Baikalsk and data on Ulaan Baatar (jointly studied with ICAG of the Academy of Sciences of Mongolia, examples of the certification method application in practice are described. Special attention is given to monitoring of the technical status of bearing-wall apartment buildings and houses built in 1960s and 1970s. Cooperation between the Laboratory of Earthquake-Proof Construction and leading scientific research institutes of Russia is reviewed specifically within the framework of the Federal Seismic Safety Program and participation of the Laboratory in development of the national standard titled GOST R Earthquake Intensity Scale.  

  8. Generation, structure and reactivity of arynes: A theoretical study

    Indian Academy of Sciences (India)

    For case 4c, the electron-donating resonance effect of Z makes the p-carbon more negative than the m-one thereby leading to preferential attack of the nucleophile at the m-position. In the 3,4-pyridyne case of 4d, the p-carbon is activated towards nucleophilic attack, resulting in a p-substituted product. 1.5 Scope of this study.

  9. Theoretical Study on Nano-Catalyst Burn Rate

    Science.gov (United States)

    2014-11-26

    adsorption energy of 4.98 eV) is associated with formation NH3 and HClO4 molecules as shown in Figure 4. Thus, from the cluster calculations, it...Following the adsorption process of AP on anatase TiO2 (001) surface as well as on TiO2 clusters, the formation of NH3 and HClO4 molecules was studied

  10. Theoretical and conformational studies of a series of cannabinoids

    Science.gov (United States)

    Da Silva, Albérico B. F.; Trsic, Milan

    1995-11-01

    The MNDO semi-empirical method is applied to the study of a series of cannabinoids with the aim of providing an improved understanding of the structure-activity relationship (SAR). The conformation of some groups that seem important in the biological activity (psychoactivity) of these compounds is characterized. Some electronic properties, such as atomic net charges and HOMO and LUMO energies, are correlated with the psychoactive effect.

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

    Science.gov (United States)

    2013-06-01

    studies have a long history of use and account for a large portion of articles and books in various disciplines, such as psychology , sociology...photographs, videotapes, projective techniques and psychological testing, life histories and the like (Stake 1995; Tellis 1997; Yin 2009). Hence, case...Choudrie (2007) examined the behaviours of employees including understanding of the humanistic elements such as meta-abilities (i.e. cognitive skills

  12. Theoretical and experimental study of fiber-optic fluorescence immunosensors

    Science.gov (United States)

    Cao, He

    This dissertation investigates the optical detection of antigens (in this case, food pathogens such as Salmonella) with fiber-optic immunosensors. The major techniques used for this optical detection include: (1)Linking the antigens to some physical tracers that can be optically detected; (2)Collecting and transmitting the optical signal to an optical detector. From an optical point of view, the problem is a nonimaging-optics problem to collect a fluorescent signal from an extended Lambertian source and deliver it to an optical detection system with maximum energy transfer and distinct wavelength separation. A raytrace model of the optical detection system was used for numerical simulations to analyze and optimize the optical design. The result leads to an improvement of the optical detection. Related physical problems such as magnetic focusing effect, fluorescence detection, and wavelength separation have also been studied in detail. With the adoption of a single-step immunomagnetic assay, experimental studies have been conducted for the detection of Salmonella, with a dual- fiber optical probe and tapered tubular waveguide probes. The test results have shown that the detection system gives detection limit of approximately 106 CFU/ml with dual-fiber optical probes, and 105 CFU/ml with improved tubular waveguide probes. The system developed for this research project is designed as a cost-effective portable instrument that may be used for field-testing. Rapid and on-site detection, low cost instrumentation and a reusable optical probe have been emphasized throughout the study.

  13. Graph theoretic framework based cooperative control and estimation of multiple UAVs for target tracking

    Science.gov (United States)

    Ahmed, Mousumi

    Designing the control technique for nonlinear dynamic systems is a significant challenge. Approaches to designing a nonlinear controller are studied and an extensive study on backstepping based technique is performed in this research with the purpose of tracking a moving target autonomously. Our main motivation is to explore the controller for cooperative and coordinating unmanned vehicles in a target tracking application. To start with, a general theoretical framework for target tracking is studied and a controller in three dimensional environment for a single UAV is designed. This research is primarily focused on finding a generalized method which can be applied to track almost any reference trajectory. The backstepping technique is employed to derive the controller for a simplified UAV kinematic model. This controller can compute three autopilot modes i.e. velocity, ground heading (or course angle), and flight path angle for tracking the unmanned vehicle. Numerical implementation is performed in MATLAB with the assumption of having perfect and full state information of the target to investigate the accuracy of the proposed controller. This controller is then frozen for the multi-vehicle problem. Distributed or decentralized cooperative control is discussed in the context of multi-agent systems. A consensus based cooperative control is studied; such consensus based control problem can be viewed from the algebraic graph theory concepts. The communication structure between the UAVs is represented by the dynamic graph where UAVs are represented by the nodes and the communication links are represented by the edges. The previously designed controller is augmented to account for the group to obtain consensus based on their communication. A theoretical development of the controller for the cooperative group of UAVs is presented and the simulation results for different communication topologies are shown. This research also investigates the cases where the communication

  14. Evaluating Supply Chain Management: A Methodology Based on a Theoretical Model

    Directory of Open Access Journals (Sweden)

    Alexandre Tadeu Simon

    2015-01-01

    Full Text Available Despite the increasing interest in supply chain management (SCM by researchers and practitioners, there is still a lack of academic literature concerning topics such as methodologies to guide and support SCM evaluation. Most developed methodologies have been provided by consulting companies and are restricted in their publication and use. This article presents a methodology for evaluating companies’ degree of adherence to a SCM conceptual model. The methodology is based on Cooper, Lambert and Pagh’s original contribution and involves analysis of eleven referential axes established from key business processes, horizontal structures, and initiatives & practices. We analyze the applicability of the proposed model based on findings from interviews with experts - academics and practitioners - as well as from case studies of three focal firms and their supply chains. In general terms, the methodology can be considered a diagnostic instrument that allows companies to evaluate their maturity regarding SCM practices. From this diagnosis, firms can identify and implement activities to improve degree of adherence to the reference model and achieve SCM benefits. The methodology aims to contribute to SCM theory development. It is an initial, but structured, reference for translating a theoretical approach into practical aspects.

  15. Tetraphenylpyrimidine-Based AIEgens: Facile Preparation, Theoretical Investigation and Practical Application

    Directory of Open Access Journals (Sweden)

    Junkai Liu

    2017-10-01

    Full Text Available Aggregation-induced emission (AIE has become a hot research area and tremendous amounts of AIE-active luminogens (AIEgens have been generated. To further promote the development of AIE, new AIEgens are highly desirable. Herein, new AIEgens based on tetraphenylpyrimidine (TPPM are rationally designed according to the AIE mechanism of restriction of intramolecular motion, and facilely prepared under mild reaction conditions. The photophysical property of the generated TPPM, TPPM-4M and TPPM-4P are systematically investigated and the results show that they feature the aggregation-enhanced emission (AEE characteristics. Theoretical study shows the high-frequency bending vibrations in the central pyrimidine ring of TPPM derivatives dominate the nonradiative decay channels. Thanks to the AEE feature, their aggregates can be used to detect explosives with super-amplification quenching effects, and the sensing ability is higher than typical AIE-active tetraphenylethene. It is anticipated that TPPM derivatives could serve as a new type of widely used AIEgen based on their facile preparation and good thermo-, photo- and chemostabilities.

  16. The Influence of Complexation on Radionuclide Migration: A Theoretical Study

    DEFF Research Database (Denmark)

    Carlsen, L.; Nielsen, O.J.; Bo, P.

    1989-01-01

    -order kinetics. It is shown that as long as the rate of interconversion between the free and complexed metal ions is rapid relative to the residence time in the system studied, the two species will migrate with the same speed, controlled by an "effective retention factor." It is clearly demonstrated...... that approaching zero complexation the effective retention approaches that of the more retarded species (the free metal ion), whereas the effective retention approached that of the less retarded species (the complex) for increased complexation. The implication for the distribution of radionuclides...

  17. Theoretical studies of photoassociation in ultracold metastable helium

    Energy Technology Data Exchange (ETDEWEB)

    Cocks, D G; Whittingham, I B, E-mail: daniel.cocks@jcu.edu.a, E-mail: ian.whittingham@jcu.edu.a [School of Mathematics, Physics and Information Technology, James Cook University, Townsville, 4811 (Australia)

    2009-09-01

    Line shifts and line shapes for photoassociation of spin-polarised metastable helium to long-range vibrational states in the J = 1,0{sup +}{sub u} potential dissociating to the 2s{sup 3}S{sub 1} + 2p {sup 3}P{sub 0} limit are studied using a nonperturbative multichannel calculation valid for arbitrary laser intensities. Asymptotically-free dressed states of the laser plus matter system are used to obtain the S-matrix elements required to generate the photoassociation profiles. Issues associated with the very shallow nature of the potentials that support the excited states are investigated.

  18. Biological and Theoretical Studies of Adaptive Networks: The Conditioned Response.

    Science.gov (United States)

    1992-06-30

    suggest experimental tests and provide direction for physiological studies. 14 SU~la TIPO ~IS- NIJUMS Of PAGIS 17. @1d-ftA ITY CLASSIPtCATICON...sessions of CI retraining, we allowed enough 60 Hz shock , at an interstimulus interval of 500 ins. The post-operative retraining for recovery of...followed 200 msec later by the US, giving a nominal CS-US interval of 350 msec. The US was a mild eye shock , and the CR was extension of the

  19. Hydrogen Bonding and Vibrational Spectroscopy: A Theoretical Study

    Science.gov (United States)

    Chaban, Galina M.

    2005-01-01

    Effects of hydrogen bonding on vibrational spectra are studied for several hydrogen-bonded complexes, in which hydrogen bonding ranges from weak (25 kcal/mol). The systems studied include complexes of inorganic acids and salts with water and ammonia, as well as complexes of several organic molecules (nitriles and amino acids) with water. Since anharmonic effects are very strong in hydrogen-bonded systems, anharmonic vibrational frequencies and infrared intensities are computed using the correlation-corrected vibrational self-consistent field (CC-VSCF) method with ab initio potential surfaces at the MP2 and CCSD(T) levels. The most common spectral effects induced by hydrogen bonding are red shifts of stretching vibrational frequencies ranging from approx.200/cm to over 2000/cm and significant increases of infrared intensities for those bonds that participate in hydrogen bonding. However, some systems (e.g. nitrile-water complexes) exhibit shifts in the opposite direction (to the blue) upon formation of hydrogen bonds.

  20. Experimental and theoretical studies of vertical annular liquid jets

    Science.gov (United States)

    Chigier, Norman; Ramos, J. I.; Kihm, K. D.

    1988-05-01

    The objectives of this study are to determine the stability, dynamics, and convergence of vertical annular liquid jets as a function of the initial radius, sheet thickness, and velocity. The influence of variation of Froude, Reynolds, and Weber numbers and geometry on convergence and stability are examined. An implicit finite-difference scheme is developed for solution of the steady-state and time-dependent axisymmetric Navier-Stokes equations. In collaboration with Westinghouse, a cylindrical film chemical reactor will be designed for control of reactions such as reduction of zirconium. Annular liquid curtains have been formed with an initial curtain radius of 50 mm and initial sheet thicknesses of 0.5 and 1.0 mm. Three Froude numbers have been studied: 1.27, 4.27, and 8.87 with variation of the liquid flow rate. Pressure within the curtains has been varied progressively from 0 to 3 Pa. Several flow regimes were found: (1) non-pressurized, (2) pressurized, (3) oscillating, and (4) punctured. Curtain shape and convergence length were determined for each condition by photography. Axial mean velocity in the liquid curtain was measured by Laser Doppler Anemometry along the length of the curtain. The variation of liquid film thickness with axial distance was determined.

  1. Singlet oxygen reactions with flavonoids. A theoretical-experimental study.

    Directory of Open Access Journals (Sweden)

    Javier Morales

    Full Text Available Detection of singlet oxygen emission, λ(max = 1270 nm, following laser excitation and steady-state methods were employed to measure the total reaction rate constant, k(T, and the reactive reaction rate constant, k(r, for the reaction between singlet oxygen and several flavonoids. Values of k(T determined in deuterated water, ranging from 2.4×10(7 M(-1 s(-1 to 13.4×10(7 M(-1 s(-1, for rutin and morin, respectively, and the values measured for k(r, ranging from 2.8×10(5 M(-1 s(-1 to 65.7×10(5 M(-1 s(-1 for kaempferol and morin, respectively, being epicatechin and catechin chemically unreactive. These results indicate that all the studied flavonoids are good quenchers of singlet oxygen and could be valuable antioxidants in systems under oxidative stress, in particular if a flavonoid-rich diet was previously consumed. Analysis of the dependence of rate constant values with molecular structure in terms of global descriptors and condensed Fukui functions, resulting from electronic structure calculations, supports the formation of a charge transfer exciplex in all studied reactions. The fraction of exciplex giving reaction products evolves through a hydroperoxide and/or an endoperoxide intermediate produced by singlet oxygen attack on the double bond of the ring C of the flavonoid.

  2. Experimental and Theoretical Studies of Wetting and Multilayer Adsorption

    Science.gov (United States)

    Moldover, M. R.; Schmidt, J. W.; Cahn, J. W.; Kayser, R. F.

    1985-01-01

    The recent work with partially miscible binary liquid mixtures has established that the structure of the liquid-vapor interface can undergo a first-order phase transition from incomplete to complete wetting of the vapor as the temperature is raised. A discontinuity in the change of interfacial tension as a function of temperature at the phase transition has been predicted to occur in many systems and to play an important role in the growth of uniform composites from alloy melts at monotectic points. These measurements are the first to establish the order of the transition. Studies of capillary rise in SF6 in a unique interferometer have led to the first measurements of the thickness of wetting layers (or equivalently, multilayer adsorbed films) on a solid surface near a liquid-vapor critical point. Instabilities in wetting layers were observed. A theory for the instabilities is being developed and will be checked by both static and dynamic optical experiments. The effect of gravity on the apparent thickness of interfaces (as measured by ellipsometry) is under study.

  3. Theoretical study of tautomers and photoisomers of avobenzone by DFT methods.

    Science.gov (United States)

    Trossini, Gustavo H G; Maltarollo, Vinicius G; Garcia, Ricardo D'A; Pinto, Claudinéia A S O; Velasco, Maria V R; Honorio, Kathia M; Baby, André R

    2015-12-01

    Organic ultraviolet (UV) filters such as cinnamates, benzophenones, p-aminobenzoic derivatives, and avobenzone (which have well-established and recognized UV-filtering efficacies) are employed in cosmetic/pharmaceutical products to minimize the harm caused by exposure of the skin to sunlight. In this study, a detailed investigation of the photostability and tautomerism mechanisms of avobenzone was performed utilizing DFT methods. The UV spectral profile of avobenzone was also simulated, and the results showed good agreement with experimental data. Furthermore, the calculations were able to distinguish tautomers and photoisomers of the studied organic filter based on their properties, thus showing the potential to develop new organic UV filters. Graphical Abstract Theoretical studies of avobenzone and its tautomers by TD-DFT.

  4. Experimental and theoretical study of delayed ettringite damage in concrete

    Science.gov (United States)

    Ramadan, Elsaid Osman

    2000-12-01

    An experimental study is conducted to investigate the effect of a range of parameters on concrete expansion and premature deterioration associated with delayed ettringite formation (DEF). These parameters were identified from a comprehensive literature review; they include concrete curing conditions and cement chemistry. Specifically, the study investigated the effect of potassium and magnesium contents as well as the effect of water and steam curing conditions on concrete damage associated with DEF. An accelerated test method for DEF was evaluated and modifications are suggested. Concrete specimens were prepared with varying amounts of potassium and magnesium and subjected to different curing conditions. To accelerate any potential expansion, a beat cycle was employed. The change in length of the specimens was monitored for the duration of the study. Specimens were analyzed using the scanning electron microscope, x-ray dispersive analysis, and x-ray diffraction to determine the mechanism responsible for deterioration. Computed tomography x-ray was also employed as a non-destructive method for examining the internal crack patterns associated with expansion. The expansion data is fitted using the Kohnogorov-Avrami-Johenson-Mehl (KAJM) equation. This theory makes it possible to identify individual expansion processes and to identify the contribution of different expansion mechanisms. All concretes showed expansion following the beat cycle. Subjecting concrete to the heat cycle has a primary role in accelerating expansion. The age at which concrete is subjected to the beat cycle as well as the sample dimensions have a profound effect on the resulting expansion. The use of the concrete prisms as suggested in the modified test method offers a better alternative to cores suggested by Duggan. Increasing the potassium content has a deleterious effect on concrete expansion and premature deterioration and is also associated with dramatic reduction in compressive strength

  5. Theoretical study of the crossover into hydrodynamic regime in graphene

    Science.gov (United States)

    Ho, Derek; Yudhistira, Indra; Hu, Ben Yu-Kuang; Adam, Shaffique

    Experiments on graphene have recently succeeded in entering the hydrodynamic regime, as demonstrated by successful observations of strong violation of Wiedemann-Franz law, the Gurzhi effect and electronic Poiseuille flow. It is known that electronic systems enter the hydrodynamic regime when electron-electron scattering dominates over electron-impurity and electron-phonon scattering. However, a quantitative study of this transition from the Fermi liquid to hydrodynamic regime is still lacking. In view of this, we quantitatively analyze the electron-electron, electron-impurity and electron-phonon scattering rates as a function of temperature, charge doping and disorder (charge puddle) strength. This yields a quantitative understanding of the onset of hydrodynamic electronic behavior in graphene samples. This work is supported by the National Research Foundation of Singapore under its Fellowship program (NRF-NRFF2012-01) and by the Singapore Ministry of Education and Yale-NUS College through Grant No. R-607-265-01312.

  6. Exergy performance of different space heating systems: A theoretical study

    DEFF Research Database (Denmark)

    Kazanci, Ongun Berk; Shukuya, Masanori; Olesen, Bjarne W.

    2016-01-01

    , the effects of floor covering resistance on the whole system performance were studied using two heat sources; a natural gas fired condensing boiler and an air-source heat pump. The heating systems were also compared in terms of auxiliary exergy use for pumps and fans. The low temperature floor heating system...... performed better than other systems in terms of exergy demand. The use of boiler as a heat source for a low-exergy floor heating system creates a mismatch in the exergy supply and demand. Although an air-source heat pump could be a better heat source, this depends on the origin of the electricity supplied...... the performance of the floor heating and the whole system. The exergy input to auxiliary components plays a significant role in the overall exergy performance of systems, and its effects become even more significant for low temperature heating systems....

  7. Theoretical study of short pile effect in tunnel excavation

    Science.gov (United States)

    Tian, Xiao-yan; Liu, Jing; Gao, Xiao-mei; Li, Yuan

    2017-09-01

    The Misaki Sato Go ideal elastoplastic model is adopted and the two stage analysis theory is used to study the effect of tunnel excavation on short pile effect in this paper. In the first stage, the free field vertical displacement of the soil at the corresponding pile location is obtained by using empirical formula. In the second stage, the displacement is applied to the corresponding pile location. The equilibrium condition of micro physical differential equation settlement of piles. Then through logical deduction and the boundary condition expressions of the settlement calculation, obtain the pile side friction resistance and axial force of the week. Finally, an engineering example is used to analyze the influence of the change of main parameters on their effects.

  8. Theoretical study on interactions between lignocellulose components and ionic liquids

    Science.gov (United States)

    Wang, J.; Zhuang, W. C.; Shi, X. Q.; Cao, W. L.

    2017-09-01

    Interactions between lignocellulose and ionic liquids have been studied by designed lignocellulose components models, and their complexes with 1-butyl-3-methylimidazolium chloride. All the structures were optimized by DFT methods and hydrogen bonds within lignocelluloses components, and their complexes with 1-butyl-3-methylimidazolium chloride were investigated by AIM calculations. Our calculated results demonstrate that when dissolved in ionic liquids, the stable intermolecular hydrogen bonds and weak π-stacking interactions between ionic liquids and lignocelluloses components reduce the energy of complex systems, which are advantageous for lignocelluloses components dissolution in ionic liquids. Moreover, there are deformation accrued for both lignocelluloses components and ionic liquids, which may be a prerequisite for lignocelluloses components dissolution in ionic liquids.

  9. Theoretical study of solar light reflectance from vertical snow surfaces

    Directory of Open Access Journals (Sweden)

    O. V. Nikolaeva

    2013-04-01

    Full Text Available The influence of horizontal and vertical inhomogeneity of snow surfaces on solar light reflectance is studied using the radiative transfer theory (RTT. We compared 1-D RTT and 2-D RTT and found that large errors are produced if the 1-D RTT is used for the calculation of the snow reflection function (and, therefore, also in the retrievals of the snow grain radii in 2-D measurement geometries. Such 2-D geometries are common in the procedures for the determination of the effective snow grain radii using near-infrared photography and spectroscopy of vertical snow walls. In particular, we have considered three cases for the numerical calculations: (1 the case with no black film; (2 the case with a black film at the pit's bottom; (3 the case with a black film at the pit's bottom and also at one of the vertical snow walls.

  10. The Case of Value Based Communication—Epistemological and Methodological Reflections from a System Theoretical Perspective

    Directory of Open Access Journals (Sweden)

    Victoria von Groddeck

    2010-09-01

    Full Text Available The aim of this paper is to reflect the epistemological and methodological aspects of an empirical research study which analyzes the phenomenon of increased value communication within business organizations from a system theoretical perspective in the tradition of Niklas LUHMANN. Drawing on the theoretical term of observation it shows how a research perspective can be developed which opens up the scope for an empirical analysis of communication practices. This analysis focuses on the reconstruction of these practices by first understanding how these practices stabilize themselves and second by contrasting different practices to educe an understanding of different forms of observation of the relevant phenomenon and of the functions of these forms. Thus, this approach combines system theoretical epistemology, analytical research strategies, such as form and functional analysis, and qualitative research methods, such as narrative interviews, participant observation and document analysis. URN: urn:nbn:de:0114-fqs1003177

  11. Theoretical study on the reactivity of sulfate species with hydrocarbons

    Science.gov (United States)

    Ma, Q.; Ellis, G.S.; Amrani, A.; Zhang, T.; Tang, Y.

    2008-01-01

    The abiotic, thermochemically controlled reduction of sulfate to hydrogen sulfide coupled with the oxidation of hydrocarbons, is termed thermochemical sulfate reduction (TSR), and is an important alteration process that affects petroleum accumulations in nature. Although TSR is commonly observed in high-temperature carbonate reservoirs, it has proven difficult to simulate in the laboratory under conditions resembling nature. The present study was designed to evaluate the relative reactivities of various sulfate species in order to provide greater insight into the mechanism of TSR and potentially to fill the gap between laboratory experimental data and geological observations. Accordingly, quantum mechanics density functional theory (DFT) was used to determine the activation energy required to reach a potential transition state for various aqueous systems involving simple hydrocarbons and different sulfate species. The entire reaction process that results in the reduction of sulfate to sulfide is far too complex to be modeled entirely; therefore, we examined what is believed to be the rate limiting step, namely, the reduction of sulfate S(VI) to sulfite S(IV). The results of the study show that water-solvated sulfate anions SO42 - are very stable due to their symmetrical molecular structure and spherical electronic distributions. Consequently, in the absence of catalysis, the reactivity of SO42 - is expected to be extremely low. However, both the protonation of sulfate to form bisulfate anions (HSO4-) and the formation of metal-sulfate contact ion-pairs could effectively destabilize the sulfate molecular structure, thereby making it more reactive. Previous reports of experimental simulations of TSR generally have involved the use of acidic solutions that contain elevated concentrations of HSO4- relative to SO42 -. However, in formation waters typically encountered in petroleum reservoirs, the concentration of HSO4- is likely to be significantly lower than the levels

  12. Schooling's "Contribution" to Contemporary Violent Conflict: Review of Theoretical Ideas and Case Studies in the Field of Education and Conflict

    Science.gov (United States)

    Matsumoto, Mitsuko

    2015-01-01

    Some argue that the field of study of "education and conflict" has yet to be solidified since its emergence in the 1990s, partly due to the weak theory base. This article reviews the literature on the "contribution" of schooling in contemporary violent conflict, via three strands of theoretical ideas, to demonstrate the…

  13. A theoretical and experimental study of a novel refrigerant compressor

    Science.gov (United States)

    Eames, I. W.

    A refrigerant compressor concept was envisaged consisting of a small scale centrifugal compressor driven by a high frequency induction motor on a common shaft with an impeller supported in aerodynamic bearings. The combination of state-of-the-art compressor, bearing and motor technologies potentially provides refrigerator designers with improved system performance and better compressor reliability with significant reductions in weight and physical size at reduced capital and running costs. A detailed description of the prototype compressor unit is included. The concept is compared with conventional compressor systems, and key areas of research requiring detailed investigation are identified. The following are described and/or evaluated: (1) the results of a literature survey into performance of centrifugal compressors; (2) the electric motor; (3) an investigation into the design of the drive shaft and bearing assemblies; (4) external and internal sources of machine vibration; (5) the manufacture of the prototype compressor unit; (6) testing of the compressor unit; (7) development problems encountered during testing; and (8) a computer simulation study of the behavior of a refrigeration system incorporating the prototype compressor. Aspects of the manufacture considered include surface finishes, tolerancing, heat treatments, and balancing processes.

  14. Theoretical Framework of the filmed Interview in Communication Studies

    Directory of Open Access Journals (Sweden)

    LEBTAHI Yannick

    2016-07-01

    Full Text Available In the Social Sciences today, there are a variety of ways to approach the various areas of investigation and a wide range of observational methods. Depending on academic background and research interests, researchers explore and emphasize certain approaches and categorizations at the expense of others in the implementation of their audiovisual investigations. These observations lead us to first question the definition of image in its connection to the object of research and its status and, secondly, to identify the diversity of current practices and uses. Indeed, the status of an image changes according to the media used and the contexts of reception. The circulation of images promotes exchange and connection between the various groups of actors. If we awkwardly accompany images, we risk unwittingly betraying their original meaning. Furthermore, there is the possibility of conflicts or unintended distortions linked to the activities of projection and identification. Our goal will be to propose a methodological framework and establish an initial model for all researchers in Communication Studies using the audiovisual method. Finally, the researcher accepts not only to properly conduct his research, but also to present an audiovisual project taking into account from the start advantages, constraints, issues of influence and scientific impact.

  15. A theoretical study on vomitoxin and its tautomers

    Energy Technology Data Exchange (ETDEWEB)

    Tuerker, Lemi [Middle East Technical University, Department of Chemistry, 06531 Ankara (Turkey)], E-mail: lturker@metu.edu.tr; Guemues, Selcuk [Middle East Technical University, Department of Chemistry, 06531 Ankara (Turkey); Yuezuencue Yil Universitesi, Kimya Boeluemue, 65080 Kampues, Van (Turkey)

    2009-04-15

    In the present work, the structural and electronic properties of vomitoxin (deoxynivalenol, a mycotoxin) and all of its possible tautomers have been investigated by the application of B3LYP/6-31G(d,p) type quantum chemical calculations. According to the results of the calculations, tautomer V{sub 4} has been found to be the most stable one among all the structures both in the gas and aqueous phases. The calculations also indicated that, vomitoxin and V{sub 2} possess the deepest and the highest lying HOMO levels, respectively. Hence, V{sub 2} is to be more susceptible to oxidations than the others. On the other hand, V{sub 5}(S) and vomitoxin have the lowest and the next lowest LUMO energies, respectively. Whereas, V{sub 1} and V{sub 2} possess quite highly lying (within the group) LUMO energy levels which result in comparatively unfavorable reduction potentials. Some important geometrical and physicochemical properties and the calculated IR spectra of the systems have also been reported in the study.

  16. Theoretical study of bismuth-doped cadmium telluride

    Science.gov (United States)

    Menendez-Proupin, E.; Rios-Gonzalez, J. A.; Pena, J. L.

    Cadmium telluride heavily doped with bismuth has been proposed as an absorber with an intermediate band for solar cells. Increase in the photocurrent has been shown recently, although the overall cell efficiency has not improved. In this work, we study the electronic structure and the formation energies of the defects associated to bismuth impurities. We have performed electronic structure calculations within generalized density functional theory, using the exchange-correlation functional HSE(w) , where the range-separation parameter w has been tuned to reproduce the CdTe bandgap. Improving upon previous reports, we have included the spin-orbit interaction, which modifies the structure of the valence band and the energy levels of bismuth. We have found that interstitial Bi (Bii) tends to occupy Cd vacancies, cadmium substitution (BiCd) creates single donor level, while tellurium substitution (BiTe) is a shallow single acceptor. We investigate the interaction between these point defects and how can they be combined to create a partially filled intermediate band. Supported by FONDECYT Grant 1130437, CONACYT-SENER SUSTENTABILIDAD ENERGETICA/project CeMIE-Sol PY-207450/25 and PY-207450/26. JARG acknowledges CONACYT fellowship for research visit. Powered@NLHPC (ECM-02).

  17. Theoretical Study of the Rovibronic States of CaO

    Science.gov (United States)

    Khalil, H.; Le Quéré, F.; Brites, V.; Léonard, C.

    2012-01-01

    The spin-rovibronic energy levels of CaO, which result from the couplings of X1Σ +, a3Π, A'1Π, b3Σ +, and A1Σ + low-lying electronic states, are determined from wave packet time propagations and Prony analysis. The electronic potentials were taken from our previous study [Chem. Phys., 386, 50 (2011)]. The spin-orbit and L^ coupling functions were determined by CASSCF and MRCI calculations. The effects of spin-orbit coupling on vibrational levels were analyzed in the Ω = 0 +, 0 -, 1 coupling schemes. All spin-vibronic energy levels associated with the a3Π, A'1Π, b3Σ +, and A1Σ + states were determined up to 16 000 cm -1 above the electronic ground-state minimum. The results obtained from the spin-orbit coupling functions are in remarkable agreement with the experimental data extracted using a deperturbation procedure. The final energies calculated for J = 2 and J = 25 are used to compare the experimental observations concerning the X1Σ +- A1Σ + transition.

  18. Theoretical study of the relativistic molecular rotational g-tensor

    Energy Technology Data Exchange (ETDEWEB)

    Aucar, I. Agustín, E-mail: agustin.aucar@conicet.gov.ar; Gomez, Sergio S., E-mail: ssgomez@exa.unne.edu.ar [Institute for Modeling and Technological Innovation, IMIT (CONICET-UNNE) and Faculty of Exact and Natural Sciences, Northeastern University of Argentina, Avenida Libertad 5400, W3404AAS Corrientes (Argentina); Giribet, Claudia G.; Ruiz de Azúa, Martín C. [Physics Department, Faculty of Exact and Natural Sciences, University of Buenos Aires and IFIBA CONICET, Ciudad Universitaria, Pab. I, 1428 Buenos Aires (Argentina)

    2014-11-21

    An original formulation of the relativistic molecular rotational g-tensor valid for heavy atom containing compounds is presented. In such formulation, the relevant terms of a molecular Hamiltonian for non-relativistic nuclei and relativistic electrons in the laboratory system are considered. Terms linear and bilinear in the nuclear rotation angular momentum and an external uniform magnetic field are considered within first and second order (relativistic) perturbation theory to obtain the rotational g-tensor. Relativistic effects are further analyzed by carrying out the linear response within the elimination of the small component expansion. Quantitative results for model systems HX (X=F, Cl, Br, I), XF (X=Cl, Br, I), and YH{sup +} (Y=Ne, Ar, Kr, Xe, Rn) are obtained both at the RPA and density functional theory levels of approximation. Relativistic effects are shown to be small for this molecular property. The relation between the rotational g-tensor and susceptibility tensor which is valid in the non-relativistic theory does not hold within the relativistic framework, and differences between both molecular parameters are analyzed for the model systems under study. It is found that the non-relativistic relation remains valid within 2% even for the heavy HI, IF, and XeH{sup +} systems. Only for the sixth-row Rn atom a significant deviation of this relation is found.

  19. Theoretical Study of Amplitude Modulation Application during Radio Frequency Electrocoagulation

    Directory of Open Access Journals (Sweden)

    V. A. Karpuhin

    2015-01-01

    Full Text Available This article concerns the investigation results of influence of the amplitude-modulated acting signal parameters on the thermoelectric characteristics of biological tissues for a specified geometry of the working electrode section during RF mono-polar electrocoagulation. The geometric model ‘electrode - a biological tissue’ was suggested to study the distribution of power and temperature fields in biological tissue during mono-polar coagulation. The model of biological tissue is represented as a cylinder and the needle electrode is an ellipsoid immersed in the biological tissue. The heat and quasi-electrostatics equations are used as a mathematical model. These equations are solved in Comsol Multiphysics environment.As a result, we have got the following findings: the technique of calculating parameters of the PAM acting signal which has a fixed carrier frequency for the needle electrode of a specified geometry and the immersion depth in biological tissues is suggested. Parameters of PAM signal are determined for this electrode geometry. These parameters provide a 60 ... 80°C heating range of biological tissues near the working part of the tool for different amplitudes of acting signal during RF coagulation. It has been found out that both the temperature and the relaxation frequency of biological tissue depend on exposure time for the needle electrode of a specified geometry and immersion depth of the working part of tool into biological tissue.It is shown that the relaxation frequency of the biological tissue, subjected to the radiofrequency pulses, linearly depends on its heating temperature and can be used as a numerical criterion for maintaining the specified temperature conditions. It is found that the relaxation frequency of the biological tissue depends on the contact area of the tool working part and biological tissues. To reduce this dependence it is necessary to provide automatic current control of the output action.

  20. Theoretical and experimental studies on emissions from wood combustion

    Energy Technology Data Exchange (ETDEWEB)

    Skreiberg, Oeyvind

    1997-12-31

    This thesis discusses experiments on emissions from wood log combustion and single wood particle combustion, both caused by incomplete combustion and emissions of nitric and nitrous oxide, together with empirical and kinetic NO{sub x} modelling. Experiments were performed in three different wood stoves: a traditional stove, a staged air stove and a stove equipped with a catalytic afterburner. Ideally, biomass fuel does not give a net contribution to the greenhouse effect. However, incomplete combustion was found to result in significant greenhouse gas emissions. Empirical modelling showed the excess air ratio and the combustion chamber temperature to be the most important input variables controlling the total fuel-N to NO{sub x} conversion factor. As the result of an international round robin test of a wood stove equipped with a catalytic afterburner, particle emission measurements were found to be the best method to evaluate the environmental acceptability of the tested stove, since the particle emission level was least dependent of the national standards, test procedures and calculation procedures used. In batch single wood particle combustion experiments on an electrically heated small-scale fixed bed reactor the fuel-N to NO conversion factor varied between 0.11-0.86 depending on wood species and operating conditions. A parameter study and homogeneous kinetic modelling on a plug flow reactor showed that, depending on the combustion compliance in question, there is an optimum combination of primary excess air ratio, temperature and residence time that gives a maximum conversion of fuel-N to N{sub 2}. 70 refs., 100 figs., 26 tabs.

  1. Theoretical studies in nuclear reactions and nuclear structure. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    1992-05-01

    Research in the Maryland Nuclear Theory Group focusses on problems in four basic areas of current relevance. Hadrons in nuclear matter; the structure of hadrons; relativistic nuclear physics and heavy ion dynamics and related processes. The section on hadrons in nuclear matter groups together research items which are aimed at exploring ways in which the properties of nucleons and the mesons which play a role in the nuclear force are modified in the nuclear medium. A very interesting result has been the finding that QCD sum rules supply a new insight into the decrease of the nucleon`s mass in the nuclear medium. The quark condensate, which characterizes spontaneous chiral symmetry breaking of the late QCD vacuum, decreases in nuclear matter and this is responsible for the decrease of the nucleon`s mass. The section on the structure of hadrons contains progress reports on our research aimed at understanding the structure of the nucleon. Widely different approaches are being studied, e.g., lattice gauge calculations, QCD sum rules, quark-meson models with confinement and other hedgehog models. A major goal of this type of research is to develop appropriate links between nuclear physics and QCD. The section on relativistic nuclear physics represents our continuing interest in developing an appropriate relativistic framework for nuclear dynamics. A Lorentz-invariant description of the nuclear force suggests a similar decrease of the nucleon`s mass in the nuclear medium as has been found from QCD sum rules. Work in progress extends previous successes in elastic scattering to inelastic scattering of protons by nuclei. The section on heavy ion dynamics and related processes reports on research into the e{sup +}e{sup {minus}} problem and heavy ion dynamics.

  2. Theoretical studies in nuclear reactions and nuclear structure

    Energy Technology Data Exchange (ETDEWEB)

    1992-05-01

    Research in the Maryland Nuclear Theory Group focusses on problems in four basic areas of current relevance. Hadrons in nuclear matter; the structure of hadrons; relativistic nuclear physics and heavy ion dynamics and related processes. The section on hadrons in nuclear matter groups together research items which are aimed at exploring ways in which the properties of nucleons and the mesons which play a role in the nuclear force are modified in the nuclear medium. A very interesting result has been the finding that QCD sum rules supply a new insight into the decrease of the nucleon's mass in the nuclear medium. The quark condensate, which characterizes spontaneous chiral symmetry breaking of the late QCD vacuum, decreases in nuclear matter and this is responsible for the decrease of the nucleon's mass. The section on the structure of hadrons contains progress reports on our research aimed at understanding the structure of the nucleon. Widely different approaches are being studied, e.g., lattice gauge calculations, QCD sum rules, quark-meson models with confinement and other hedgehog models. A major goal of this type of research is to develop appropriate links between nuclear physics and QCD. The section on relativistic nuclear physics represents our continuing interest in developing an appropriate relativistic framework for nuclear dynamics. A Lorentz-invariant description of the nuclear force suggests a similar decrease of the nucleon's mass in the nuclear medium as has been found from QCD sum rules. Work in progress extends previous successes in elastic scattering to inelastic scattering of protons by nuclei. The section on heavy ion dynamics and related processes reports on research into the e{sup +}e{sup {minus}} problem and heavy ion dynamics.

  3. Centrifugation. A theoretical study of oxygen enrichment by centrifugation

    Energy Technology Data Exchange (ETDEWEB)

    Kierkegaard, P.; Raetz, E.

    1998-12-01

    In the present paper we first investigate what happens if we fill a cylinder with air, close it and rotate it. The results show that no matter which peripheral speed is used, it is not possible by means of the radial separation effect alone, to enrich the oxygen concentration from the previous 21% to more then 23.3%, which is of no practical value. In case of a too low enrichment in one centrifuge, the wanted material from this centrifuge can be used as an input for a second centrifuge and so on, in this way forming a cascade of centrifuges. Oxygen will be enriched in each step, until the desired concentration is reached. Cascading was the technology in the very beginning by enrichment plants for uraniumhexaflouride, used for atomic weapons and nuclear power plants. In this study we try to avoid cascading by aiming for higher separation factors. Therefore, we next investigate the possibilities of using a countercurrent centrifuge where in principle the enriched gas is subjected to several centrifugation in the same centrifuge. The calculations show, that in this way it is possible to produce nearly a 100% pure oxygen (polluted with some heavier molecules like argon) in one machine. Our third step was to calculate the amount of oxygen produced per hour. Using a countercurrent centrifuge of the Zippe type, 100 cm high and 20 cm in diameter, it is or will be possible in the near future to produce 17 g enriched air per hour enriched to 50% oxygen. That corresponds to processing 1 m{sup 3} atmospherical air in the period of approximately 24 hours. This is not very impressive. Our fourth step was to estimate the amount of power used for producing this amount of oxygen. A rough, but complicated, estimate shows that the power consumption at the production level will be about the double of the consumption used today. The overall conclusion is, that centrifugation as a production method for oxygen (or nitrogen) will not be competitive with the currently used method in the

  4. Energy levels and quantum states of [Leu]enkephalin conformations based on theoretical and experimental investigations

    DEFF Research Database (Denmark)

    Abdali, Salim; Jensen, Morten Østergaard; Bohr, Henrik

    2003-01-01

    This paper describes a theoretical and experimental study of [Leu]enkephalin conformations with respect to the quantum estates of the atomic structure of the peptide. Results from vibrational absorption measurements and quantum calculations are used to outline a quantum picture and to assign vibr...

  5. Experimental and theoretical spectroscopic studies of anticancer drug rosmarinic acid using HF and density functional theory

    Science.gov (United States)

    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.

  6. Theoretical studies of GaInNAs for optoelectronic device applications

    CERN Document Server

    Alexandropoulos, D

    2003-01-01

    This thesis focuses on the theoretical analysis of GalnNAs alloys for use in optoelectronic devices. We develop reliable theoretical models that describe the properties of GaInNAs alloys and apply these to establish design rules. We develop a k centre dot p model for the band structure of GaInNAs-based Quantum Wells (QW) that accounts for valence band mixing effects, strain effects and the N induced coupling of the conduction band states of GaInNAs alloys. We implement the model to study the effect of N on the conduction and valence bands. The optical properties of GaInNAs structures are studied and design rules that ensure optimal performance are derived for 1.3 mu m emission. It is established that high N content decreases the differential gain and the Momentum Matrix Element (MME) for TE polarisation while it increases the transparency concentration and the MME for TM polarisation. The material gain and linewidth enhancement factor are found to have comparable values to InGaAsP structures. The effect of al...

  7. Theoretical Perspectives of Adherence to Web-Based Interventions: a Scoping Review.

    Science.gov (United States)

    Ryan, Cathal; Bergin, Michael; Wells, John Sg

    2017-07-20

    The purpose of this paper is to review the literature as this relates to theoretical perspectives of adherence to web-based interventions, drawing upon empirical evidence from the fields of psychology, business, information technology and health care. A scoping review of the literature utilising principles outlined by Arksey and O'Malley was undertaken. Several relevant theoretical perspectives have emerged, eight of which are charted and discussed in this review. These are the Internet Intervention Model, Persuasive Systems Design, the 'PERMA' framework, the Support Accountability Model, the Model of User Engagement, the Technology Acceptance Model, the Unified Theory of Acceptance and Use of IT and the Conceptual Model of User Engagement. The findings of the review indicate that an interdisciplinary approach, incorporating a range of technological, environmental and individual factors, may be needed in order to comprehensively explain user adherence to web-based interventions.

  8. Computing distance-based topological descriptors of complex chemical networks: New theoretical techniques

    Science.gov (United States)

    Hayat, Sakander

    2017-11-01

    Structure-based topological descriptors/indices of complex chemical networks enable prediction of physico-chemical properties and the bioactivities of these compounds through QSAR/QSPR methods. In this paper, we have developed a rigorous computational and theoretical technique to compute various distance-based topological indices of complex chemical networks. A fullerene is called the IPR (Isolated-Pentagon-Rule) fullerene, if every pentagon in it is surrounded by hexagons only. To ensure the applicability of our technique, we compute certain distance-based indices of an infinite family of IPR fullerenes. Our results show that the proposed technique is more diverse and bears less algorithmic and combinatorial complexity.

  9. Theoretical and experimental studies of combined therapy of tumours with application of ultrasound

    Energy Technology Data Exchange (ETDEWEB)

    Minchenya, V. T.; Stepanenko, D. A.; Bobrovskaya, A. I.; Krutilina, N. I. [Belarussian National Technical University, 65 Nezavisimosti Ave., 220027 Minsk (Belarus); Republican Scientific and Practical Centre of Oncology and Medical Radiology after N.N. Alexandrov, Settlement Lesnoj, Minsk district, Minsk region, 223040 (Belarus)

    2012-05-24

    The article presents novel method of combined therapy of superficial tumours based on excitation of ultrasonic waves in tumour tissues by means of ring-shaped waveguide with subsequent radiotherapy and results of its theoretical and experimental studies. Harmonic analysis of forced flexural vibration of the waveguide using ANSYS software and APDL (ANSYS Parametric Design Language) was implemented for determination of waveguide geometric parameters providing its resonance for the given excitation frequency. The developed finite element model accounts for interaction between the waveguide and tumour tissue as well as initial prestressing of tissue radially compressed by the waveguide. Resonant curves of the waveguide in terms of its thickness and diameter are calculated and presented. Experimental studies were performed in vivo on white rats with inoculated sarcoma M-1 tumours. Treatment was performed using ultrasound with frequency 22-23 kHz and intensity about 2 W/cm{sup 2}. Ultrasonic treatment was proved to be an efficient modifier of radiotherapy.

  10. Effectiveness of Partition and Graph Theoretic Clustering Algorithms for Multiple Source Partial Discharge Pattern Classification Using Probabilistic Neural Network and Its Adaptive Version: A Critique Based on Experimental Studies

    Directory of Open Access Journals (Sweden)

    S. Venkatesh

    2012-01-01

    Full Text Available Partial discharge (PD is a major cause of failure of power apparatus and hence its measurement and analysis have emerged as a vital field in assessing the condition of the insulation system. Several efforts have been undertaken by researchers to classify PD pulses utilizing artificial intelligence techniques. Recently, the focus has shifted to the identification of multiple sources of PD since it is often encountered in real-time measurements. Studies have indicated that classification of multi-source PD becomes difficult with the degree of overlap and that several techniques such as mixed Weibull functions, neural networks, and wavelet transformation have been attempted with limited success. Since digital PD acquisition systems record data for a substantial period, the database becomes large, posing considerable difficulties during classification. This research work aims firstly at analyzing aspects concerning classification capability during the discrimination of multisource PD patterns. Secondly, it attempts at extending the previous work of the authors in utilizing the novel approach of probabilistic neural network versions for classifying moderate sets of PD sources to that of large sets. The third focus is on comparing the ability of partition-based algorithms, namely, the labelled (learning vector quantization and unlabelled (K-means versions, with that of a novel hypergraph-based clustering method in providing parsimonious sets of centers during classification.

  11. Theoretical study on the distribution of atomic charges in the Schiff bases of 3-hydroxypyridine-4-aldehyde and alanine. The effect of the protonation state of the pyridine and imine nitrogen atoms

    Energy Technology Data Exchange (ETDEWEB)

    Casasnovas, Rodrigo; Salva, Antoni; Frau, Juan; Donoso, Josefa [Institut Universitari d' Investigacio en Ciencies de la Salut (IUNICS), Departament de Quimica, Universitat de les Illes Balears, Cra. Valldemossa km 7.5, E-07122 Palma de Mallorca (Spain); Munoz, Francisco [Institut Universitari d' Investigacio en Ciencies de la Salut (IUNICS), Departament de Quimica, Universitat de les Illes Balears, Cra. Valldemossa km 7.5, E-07122 Palma de Mallorca (Spain)], E-mail: dqufmi0@uib.es

    2009-01-27

    The protonation state of the pyridine and imine nitrogen atoms on the 'electron-sink' effect was studied by DFT(B3LYP/6-31+G*) calculations in the Schiff bases formed between 3-hydroxypyridine-4-aldehyde and alanine and their C{alpha}-carbanionic counterparts. Results indicate that the protonation of pyridine nitrogen promotes the enolimine-ketoenamine tautomerism. The importance of pyridine nitrogen on the 'electron-sink' effect in the carbanionic molecules clearly depends on the protonation state of the imine nitrogen: in the enolimine tautomers, where the imine nitrogen is deprotonated, a 70% of the electron charge is delocalized on the pyridine ring, whereas in the ketoenamine type structures, where the imine nitrogen is fully protonated, just a 20% of this charge is delocalized in this molecular moiety. The results are discussed in relation to the chemistry of some PLP-dependent enzymes and the structure of their active sites.

  12. DFT theoretical investigations of π-conjugated molecules based on thienopyrazine and different acceptor moieties for organic photovoltaic cells

    Directory of Open Access Journals (Sweden)

    Mohammed Bourass

    2016-09-01

    Full Text Available In this work, theoretical study by using the DFT method on eleven conjugated compounds based on thienopyrazine is reported. Different electron side groups were introduced to investigate their effects on the electronic structure; The HOMO, LUMO and Gap energy of these compounds have been calculated and reported in this paper. A systematic theoretical study of such compound has not been reported as we know. Thus, our aim is first, to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations. Second, we are interested to elucidate the parameters that influence the photovoltaic efficiency toward better understanding of the structure–property relationships. The study of structural, electronic and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials.

  13. Association of Trans-theoretical Model (TTM based Exercise Behavior Change with Body Image Evaluation among Female Iranian Students

    Directory of Open Access Journals (Sweden)

    Sahar Rostami

    2017-03-01

    Full Text Available BackgroundBody image is a determinant of individual attractiveness and physical activity among the young people. This study was aimed to assess the association of Trans-theoretical model based exercise behavior change with body image evaluation among the female Iranian students.Materials and MethodsThis cross-sectional study was conducted in Sanandaj city, Iran in 2016. Using multistage sampling method, a total of 816 high school female students were included in the study. They completed a three-section questionnaire, including demographic information, Trans-theoretical model constructs and body image evaluation. The obtained data were fed into SPSS version 21.0.  ResultsThe results showed more than 60% of participants were in the pre-contemplation and contemplation stages of exercise behavior. The means of perceived self-efficacy, barriers and benefits were found to have a statistically significant difference during the stages of exercise behavior change (P

  14. A new theoretical framework for modeling respiratory protection based on the beta distribution.

    Science.gov (United States)

    Klausner, Ziv; Fattal, Eyal

    2014-08-01

    The problem of modeling respiratory protection is well known and has been dealt with extensively in the literature. Often the efficiency of respiratory protection is quantified in terms of penetration, defined as the proportion of an ambient contaminant concentration that penetrates the respiratory protection equipment. Typically, the penetration modeling framework in the literature is based on the assumption that penetration measurements follow the lognormal distribution. However, the analysis in this study leads to the conclusion that the lognormal assumption is not always valid, making it less adequate for analyzing respiratory protection measurements. This work presents a formulation of the problem from first principles, leading to a stochastic differential equation whose solution is the probability density function of the beta distribution. The data of respiratory protection experiments were reexamined, and indeed the beta distribution was found to provide the data a better fit than the lognormal. We conclude with a suggestion for a new theoretical framework for modeling respiratory protection. © The Author 2014. Published by Oxford University Press on behalf of the British Occupational Hygiene Society.

  15. Theoretical investigation of Vernier effect based sensors with hybrid porous silicon-polymer optical waveguides

    Science.gov (United States)

    Azuelos, Paul; Girault, Pauline; Lorrain, Nathalie; Poffo, Luiz; Hardy, Isabelle; Guendouz, Mohammed; Thual, Monique

    2017-04-01

    A new combination of porous silicon and polymer optical waveguides is investigated for two different designs of Vernier effect based sensors for the surface detection of Bovine Serum Albumin (BSA) molecules. The hybrid structures studied consist of two cascaded micro-resonators for one and a micro-resonator cascaded with a Mach-Zehnder for the other. Because of its high specific surface and bio-compatibility, we use porous silicon to implement the waveguides in the sensing part of the sensor into which BSA molecules are grafted. Polymer waveguides are then used for the reference part of the sensor because of their low optical losses. We consider the opto-geometric parameters of both waveguides for single mode propagation. Finally, optimized designs, taking into account standard experimental wavelength shift measurement limitation, are presented for both structures. We demonstrate a theoretical Limit Of Detection (LOD) of 0.019 pg mm-2 and a sensitivity of 12.5 nm/(pg mm-2) with these hybrid sensors. To our knowledge, these values are lower by a factor of 8 for the LOD and higher by a factor of 200 for the sensitivity, as compared to state of the art Vernier effect biosensors.

  16. Theoretical Study on the Flow of Refilling Stage in a Safety Injection Tank

    Energy Technology Data Exchange (ETDEWEB)

    Park, Jun Sang [Halla Univ. Daejeon (Korea, Republic of)

    2017-10-15

    In this study, a theoretical analysis was performed to the flow of refilling stage in a safety injection tank, which is the core cooling system of nuclear power plant in an emergency. A theoretical model was proposed with a nonlinear governing equation defining on the flow of the refilling process of the coolant. Utilizing the Taylor-series expansion, the 1st - order approximation flow equation was obtained, along with its analytic solution of closed type, which could predict accurately the variations of free surface height and flow rate of the coolant. The availability of theoretical result was confirmed by comparing with previous experimental results.

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

    Science.gov (United States)

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

    1993-01-01

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

  18. Theoretical study on the inverse modeling of deep body temperature measurement.

    Science.gov (United States)

    Huang, Ming; Chen, Wenxi

    2012-03-01

    We evaluated the theoretical aspects of monitoring the deep body temperature distribution with the inverse modeling method. A two-dimensional model was built based on anatomical structure to simulate the human abdomen. By integrating biophysical and physiological information, the deep body temperature distribution was estimated from cutaneous surface temperature measurements using an inverse quasilinear method. Simulations were conducted with and without the heat effect of blood perfusion in the muscle and skin layers. The results of the simulations showed consistently that the noise characteristics and arrangement of the temperature sensors were the major factors affecting the accuracy of the inverse solution. With temperature sensors of 0.05 °C systematic error and an optimized 16-sensor arrangement, the inverse method could estimate the deep body temperature distribution with an average absolute error of less than 0.20 °C. The results of this theoretical study suggest that it is possible to reconstruct the deep body temperature distribution with the inverse method and that this approach merits further investigation.

  19. Formation of coronene:water complexes: FTIR study in argon matrices and theoretical characterisation.

    Science.gov (United States)

    Simon, A; Noble, J A; Rouaut, G; Moudens, A; Aupetit, C; Iftner, C; Mascetti, J

    2017-03-22

    In this paper, we report a combined theoretical and experimental study of coronene:water interactions in low temperature argon matrices. The theoretical calculations were performed using the mixed density functional-based tight binding/force field approach. The results are discussed in the light of experimental matrix isolation FTIR spectroscopic data. We show that, in the solid phase, (C24H12)(H2O)n (n ≤ 6) σ-type complexes, i.e. with water molecules coordinated on the edge of coronene, are formed, whereas in the gas phase, π-interaction is preferred. These σ-complexes are characterised by small shifts in water absorption bands and a larger blue shift of the out-of-plane γ(CH) deformation of coronene, with the shift increasing with the number of complexed water molecules. Such σ interaction is expected to favour photochemical reaction between water and coronene at the edges of the coronene molecule, leading to the formation of oxidation products at low temperature, even in the presence of only a few water molecules and at radiation energies below the ionisation potential of coronene.

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

    Science.gov (United States)

    Sonneborn, George; Bouret, J.

    2011-01-01

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

  1. A criterion based on an information theoretic measure for goodness of fit between classifier and data base. [in pattern recognition

    Science.gov (United States)

    Eigen, D. J.; Davida, G. I.; Northouse, R. A.

    1974-01-01

    A criterion for characterizing an iteratively trained classifier is presented. The criterion is based on an information theoretic measure that is developed from modeling classifier training iterations as a set of cascaded channels. The criterion is formulated as a figure of merit and as a performance index to check the appropriateness of application of the characterized classifier to an unknown data base and for implementing classifier updates and data selection, respectively.

  2. A criterion based on an information theoretic measure for goodness of fit between classifier and data base

    Science.gov (United States)

    Eigen, D. J.; Davida, G. I.; Northouse, R. A.

    1973-01-01

    A criterion for characterizing an iteratively trained classifier is presented. The criterion is based on an information theoretic measure that is developed from modeling classifier training iterations as a set of cascaded channels. The criterion is formulated as a figure of merit and as a performance index to check the appropriateness of application of the characterized classifier to an unknown data base and for implementing classifier updates and data selection respectively.

  3. Experimental and theoretical studies of perceptible color fading of decorative paints consisting of mixed pigments

    Science.gov (United States)

    Auger, Jean-Claude; McLoughlin, Daragh

    2017-01-01

    We study the color fading of paints films composed of mixtures of white rutile titanium dioxide and yellow arylide pigments dispersed in two polymer binders at different volume concentrations. The samples were exposed to ultraviolet radiations in an accelerated weathering tester during three weeks. The measured patterns in color variations appeared to be independent of the chemistry of the binders. We then developed a theoretical framework, based on the Radiative transfer Equation of light and the One Particle T-Matrix formalism to simulate the color fading process. The loss of color is correlated to the progressive decrease of the original colored pigment volume-filling fraction as the destructive UV radiations penetrate deeper into the films. The calculated patterns of color variations of paints film composed by mixtures of white pigments with yellow Cadmium Sulfate (CdS) and red Cerium Sulfide (Ce2S3) pigments showed the same trend as that seen experimentally.

  4. Fluoride Anion Recognition by a Multifunctional Urea Derivative: An Experimental and Theoretical Study

    Directory of Open Access Journals (Sweden)

    Jana Schiller

    2016-05-01

    Full Text Available In this work we demonstrate the ability of a multifaceted N,N′-disubstituted urea to selectively recognize fluoride anion (F− among other halides. This additional function is now added to its already reported organocatalytic and organogelator properties. The signaling mechanism relies on the formation of a charge-transfer (CT complex between the urea-based sensor and F¯ in the ground state with a high association constant as demonstrated by absorption and fluorescence spectroscopy. The nature of the hydrogen bonding interaction between the sensor and F¯ was established by 1H-NMR studies and theoretical calculations. Moreover, the recovery of the sensor was achieved by addition of methanol.

  5. Principles and software realization of a multimedia course on theoretical electrical engineering based on enterprise technology

    Directory of Open Access Journals (Sweden)

    Penev Krasimir

    2003-01-01

    Full Text Available The Department of Theoretical Electrical Engineering (TEE of Technical University of Sofia has been developing interactive enterprise-technologies based course on Theoretical Electrical Engineering. One side of the project is the development of multimedia teaching modules for the core undergraduate electrical engineering courses (Circuit Theory and Electromagnetic Fields and the other side is the development of Software Architecture of the web site on which modules are deployed. Initial efforts have been directed at the development of multimedia modules for the subject Electrical Circuits and on developing the web site structure. The objective is to develop teaching materials that will enhance lectures and laboratory exercises and will allow computerized examinations on the subject. This article outlines the framework used to develop the web site structure, the Circuit Theory teaching modules, and the strategy of their use as teaching tool.

  6. Asynchronous cellular automaton-based neuron: theoretical analysis and on-FPGA learning.

    Science.gov (United States)

    Matsubara, Takashi; Torikai, Hiroyuki

    2013-05-01

    A generalized asynchronous cellular automaton-based neuron model is a special kind of cellular automaton that is designed to mimic the nonlinear dynamics of neurons. The model can be implemented as an asynchronous sequential logic circuit and its control parameter is the pattern of wires among the circuit elements that is adjustable after implementation in a field-programmable gate array (FPGA) device. In this paper, a novel theoretical analysis method for the model is presented. Using this method, stabilities of neuron-like orbits and occurrence mechanisms of neuron-like bifurcations of the model are clarified theoretically. Also, a novel learning algorithm for the model is presented. An equivalent experiment shows that an FPGA-implemented learning algorithm enables an FPGA-implemented model to automatically reproduce typical nonlinear responses and occurrence mechanisms observed in biological and model neurons.

  7. Best Fit and Selection of Theoretical Flood Frequency Distributions Based on Different Runoff Generation Mechanisms

    Directory of Open Access Journals (Sweden)

    Vito Iacobellis

    2010-05-01

    Full Text Available Theoretically derived distributions allow the detection of dominant runoff generation mechanisms as key signatures of hydrologic similarity. We used two theoretically derived distributions of flood peak annual maxima: the first is the “IF” distribution, which exploits the variable source area concept, coupled with a runoff threshold having scaling properties; the second is the Two Component-IF (TCIF distribution, which generalizes the IF distribution, and is based on two different threshold mechanisms, associated with ordinary and extraordinary events, respectively. By focusing on the application of both models to two river basins, of sub-humid and semi-arid climate in Southern Italy, we present an ad hoc procedure for the estimation of parameters and we discuss the use of appropriate techniques for model selection, in the case of nested distributions.

  8. Theoretical study of the C-H bond dissociation energy of acetylene

    Science.gov (United States)

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

    1990-01-01

    The authors present a theoretical study of the convergence of the C-H bond dissociation energy (D sub o) of acetylene with respect to both the one- and n-particle spaces. Their best estimate for D sub o of 130.1 plus or minus 1.0 kcal/mole is slightly below previous theoretical estimates, but substantially above the value determined using Stark anticrossing spectroscopy that is asserted to be an upper bound.

  9. An ecological and theoretical deconstruction of a school-based obesity prevention program in Mexico.

    Science.gov (United States)

    Safdie, Margarita; Cargo, Margaret; Richard, Lucie; Lévesque, Lucie

    2014-08-10

    Ecological intervention programs are recommended to prevent overweight and obesity in children. The National Institute of Public Health (INSP) in Mexico implemented a successful ecological intervention program to promote healthy lifestyle behaviors in school age children. This study assessed the integration of ecological principles and Social Cognitive Theory (SCT) constructs in this effective school-based obesity prevention program implemented in 15 elementary schools in Mexico City. Two coders applied the Intervention Analysis Procedure (IAP) to "map" the program's integration of ecological principles. A checklist gauged the use of SCT theory in program activities. Thirty-two distinct intervention strategies were implemented in one setting (i.e., school) to engage four different target-groups (students, parents, school representatives, government) across two domains (Nutrition and Physical Activity). Overall, 47.5% of the strategies targeted the school infrastructure and/or personnel; 37.5% of strategies targeted a key political actor, the Public Education Secretariat while fewer strategies targeted parents (12.5%) and children (3%). More strategies were implemented in the Nutrition domain (69%) than Physical Activity (31%). The most frequently used SCT construct within both intervention domains was Reciprocal Determinism (e.g., where changes to the environment influence changes in behavior and these behavioral changes influence further changes to the environment); no significant differences were observed in the use of SCT constructs across domains. Findings provide insight into a promising combination of strategies and theoretical constructs that can be used to implement a school-based obesity prevention program. Strategies emphasized school-level infrastructure/personnel change and strong political engagement and were most commonly underpinned by Reciprocal Determinism for both Nutrition and Physical Activity.

  10. Toward a Theoretical Framework for Studying Climate Change Policies: Insights from the Case Study of Singapore

    Directory of Open Access Journals (Sweden)

    Ai Sian Ng

    2017-07-01

    Full Text Available The world decided in December 2015 to take actions to reduce global warming. To contribute toward this goal, this research examines possible policy levers for inclusion in the climate change ratification plan. A case study of the measures taken by the Republic of Singapore, a low-lying 719.2 km2 island without natural resources in Asia, is conducted. Being vulnerable to climate change impact and yet having to balance her people’s needs and economic progress with limited resources, the measures taken by this small country could offer policy insights for small states and states without access to alternative energy sources. This research analyzes the online policy documents posted by eleven organizations to answer the main research question of identifying policy levers as theoretical constructs to form a framework that can be used to study climate change policies. A qualitative data analysis software, QSR NVivo 10, is used to classify the proposed nodes developed by the researchers using a system perspective integrating the insights from the key international climate change frameworks with the theoretical concepts from the model of pro-environmental behavior. The findings can offer insights toward developing a new contextual influence framework, which can help strengthen policy development and outcome measurement.

  11. Theoretical and experimental investigation of generating pulsed Bessel-Gauss beams by using an axicon-based resonator.

    Science.gov (United States)

    Parsa, Shahrzad; Fallah, Hamid Reza; Ramezani, Mohsen; Soltanolkotabi, Mahmood

    2012-11-01

    Nondiffracting Bessel-Gauss beams are assumed as the superposition of infinite numbers of Gaussian beams whose wave vectors lie on a cone. Based on such a description, different methods are suggested to generate these fields. In this paper, we followed an active scheme to generate these beams. By introducing an axicon-based resonator, we designed the appropriate resonator, studied its resonance modes, and analyzed the beam propagation outside the resonator. Experimentally, we succeeded to obtain Bessel-Gauss beams of the first kind and zero order. We also investigated the changes in effective parameters on the output beam, both theoretically and experimentally.

  12. Platinum adsorption on ceria: A comparative theoretical study of different surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Dongwei, E-mail: dwmachina@126.com [School of Physics, Anyang Normal University, Anyang 455000 (China); Li, Tingxian; Wang, Qinggao; Yang, Gui [School of Physics, Anyang Normal University, Anyang 455000 (China); He, Chaozheng, E-mail: hecz2013@nynu.edu.cn [Physics and Electronic Engineering College, Nanyang Normal University, Nanyang 473061 (China); He, Bingling [College of Physics and Electronic Engineering, Xinxiang University, Xinxiang 453003 (China); Lu, Zhansheng; Yang, Zongxian [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007 (China)

    2017-02-01

    Graphical abstract: A comparative theoretical study on the Pt atom adsorption has been performed on the CeO{sub 2}(111), (110), and (100) surfaces. - Highlights: • A comparative theoretical study on the Pt atom adsorption on the different CeO{sub 2} surfaces has been performed. • The interaction strength of the Pt atom with the different CeO{sub 2} surfaces follows the stability order of these surfaces. • The aggregation trend of the Pt atom on the different CeO{sub 2} surfaces is discussed. • The formal oxidation state of the adsorbed Pt atom is closely related with its coordination number with respect to the O atoms. - Abstract: A comparative study, based on the density functional theory, on the adsorption of single Pt atoms on the CeO{sub 2}(111), (110), and (100) surfaces has been performed. According to the calculated adsorption energies, it is suggested that the deposited Pt atoms on the CeO{sub 2}(111) surface are easy to aggregate and form nanoparticles compared with those on the CeO{sub 2}(110) and (100) surfaces. Further, the interaction strength between Pt and the three CeO{sub 2} surfaces follows the order of (100) > (110) > (111). It is also found that there is a correlation between the formal oxidation state of the adsorbed Pt and its coordination number with respect to O. The Pt atom coordinated by one O atom on the CeO{sub 2} surfaces is only slightly charged and almost neutral, and that coordinately by four O atoms exclusively has the formal oxidation state of Pt{sup 2+}. The possible reasons for these findings have been discussed. And the present theoretical results have been compared with the available experimental reports. It is expected that our studies will give useful insights into the shape-dependent interaction between Pt with CeO{sub 2} nanocrystals and the shape-dependent oxidation state of the deposited Pt.

  13. Atom substitution effects of [XF6]- in ionic liquids. 2. Theoretical study.

    Science.gov (United States)

    Ishida, Tateki; Nishikawa, Keiko; Shirota, Hideaki

    2009-07-23

    Following the preceding spectroscopic study, we further investigate atomic mass effects of [XF6]- in 1-butyl-3-methylimidazolium cation ([BMIm]+) based ionic liquids (ILs) on dynamical natures by a computational approach in this study. We carry out the molecular dynamics simulations for 1-butyl-3-methylimidazolium cation based ILs ([BMIm][PF6], [BMIm][AsF6], and [BMIm][SbF6]) with the development of the force fields of [AsF6]- and [SbF6]- by an ab initio calculation. We have calculated density of state (DOS) and velocity autocorrelation function (VACF) profiles, polarizability time correlation function (TCF) and Kerr spectra, intermediate scattering functions, and dynamical structure factors. The decomposition analysis has been also carried out to understand the ion species and types of motion. From these computational studies, we find that the contribution of the reorientation of cations and anions mainly governs the Kerr spectrum profile in all three ILs, while the contribution of the collision-induced and cross terms, which are related to translational motions including coupling with librational motion, is not large at higher frequencies than 50 cm(-1). It is suggested that, with the atom substitution effects of anion units on interionic interactions, many properties in ILs are controllable. In addition, it is emphasized in this study that atomic mass effects in ILs are accessible through a complementary approach of both experimental and theoretical approaches.

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

    Science.gov (United States)

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

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

  15. Experimental and theoretical studies on the molecular properties of ciprofloxacin, norfloxacin, pefloxacin, sparfloxacin, and gatifloxacin in determining bioavailability

    OpenAIRE

    Kłosińska-Szmurło, E.; Pluciński, F. A.; Grudzień, M.; Betlejewska-Kielak, K.; Biernacka, J.; Mazurek, A. P.

    2014-01-01

    The aim of this investigation is to identify, by in silico and in vitro methods, the molecular determinants, e.g., solubility in an aqueous medium and lipophilic properties, which have an effect on the bioavailability of five selected fluoroquinolones. These properties were estimated by analysis of the electrostatic potential pattern and values of free energy of solvation as well as the partition coefficients of the studied compounds. The study is based on theoretical quantum-chemical methods...

  16. How does change occur following a theoretically based self-management intervention for type 2 diabetes.

    Science.gov (United States)

    Steed, Liz; Barnard, Maria; Hurel, Steven; Jenkins, Catherine; Newman, Stanton

    2014-01-01

    The purpose of this study was to test the extent that constructs from two theoretical models (self-regulatory theory and social cognitive theory) mediated change in outcomes following a self-management intervention. One hundred and twenty four individuals with type 2 diabetes who had participated in a randomised controlled trial of a diabetes self-management programme were analysed for the extent that illness beliefs and self-efficacy mediated change in self-management behaviours and illness specific quality of life. Exercise specific self-efficacy significantly mediated change in exercise at three months (B = .03; .01, p management behaviours than illness beliefs; however, belief in control over diabetes may be important to manipulate for change in quality of life. This suggests different theoretical constructs may mediate change dependent on outcome.

  17. Study of the semi-theoretical relation of the hydraulic jump evolving ...

    African Journals Online (AJOL)

    This study has for objective to study the theoretical relation of the hydraulic jump by sill, evolving in an U-shaped channel, with a rough bed. Functional relations, in non-dimensional form, relating the jump characteristics, seeming the effect of the bed's roughness, are obtained. A comparative study with the hydraulic jump in ...

  18. Validation of a Theoretical Model of Diagnostic Classroom Assessment: A Mixed Methods Study

    Science.gov (United States)

    Koh, Nancy

    2012-01-01

    The purpose of the study was to validate a theoretical model of diagnostic, formative classroom assessment called, "Proximal Assessment for Learner Diagnosis" (PALD). To achieve its purpose, the study employed a two-stage, mixed-methods design. The study utilized multiple data sources from 11 elementary level mathematics teachers who…

  19. The neural mediators of kindness-based meditation: a theoretical model

    Science.gov (United States)

    Mascaro, Jennifer S.; Darcher, Alana; Negi, Lobsang T.; Raison, Charles L.

    2015-01-01

    Although kindness-based contemplative practices are increasingly employed by clinicians and cognitive researchers to enhance prosocial emotions, social cognitive skills, and well-being, and as a tool to understand the basic workings of the social mind, we lack a coherent theoretical model with which to test the mechanisms by which kindness-based meditation may alter the brain and body. Here, we link contemplative accounts of compassion and loving-kindness practices with research from social cognitive neuroscience and social psychology to generate predictions about how diverse practices may alter brain structure and function and related aspects of social cognition. Contingent on the nuances of the practice, kindness-based meditation may enhance the neural systems related to faster and more basic perceptual or motor simulation processes, simulation of another’s affective body state, slower and higher-level perspective-taking, modulatory processes such as emotion regulation and self/other discrimination, and combinations thereof. This theoretical model will be discussed alongside best practices for testing such a model and potential implications and applications of future work. PMID:25729374

  20. The equivalence of information-theoretic and likelihood-based methods for neural dimensionality reduction.

    Directory of Open Access Journals (Sweden)

    Ross S Williamson

    2015-04-01

    Full Text Available Stimulus dimensionality-reduction methods in neuroscience seek to identify a low-dimensional space of stimulus features that affect a neuron's probability of spiking. One popular method, known as maximally informative dimensions (MID, uses an information-theoretic quantity known as "single-spike information" to identify this space. Here we examine MID from a model-based perspective. We show that MID is a maximum-likelihood estimator for the parameters of a linear-nonlinear-Poisson (LNP model, and that the empirical single-spike information corresponds to the normalized log-likelihood under a Poisson model. This equivalence implies that MID does not necessarily find maximally informative stimulus dimensions when spiking is not well described as Poisson. We provide several examples to illustrate this shortcoming, and derive a lower bound on the information lost when spiking is Bernoulli in discrete time bins. To overcome this limitation, we introduce model-based dimensionality reduction methods for neurons with non-Poisson firing statistics, and show that they can be framed equivalently in likelihood-based or information-theoretic terms. Finally, we show how to overcome practical limitations on the number of stimulus dimensions that MID can estimate by constraining the form of the non-parametric nonlinearity in an LNP model. We illustrate these methods with simulations and data from primate visual cortex.

  1. The neural mediators of kindness-based meditation: a theoretical model

    Directory of Open Access Journals (Sweden)

    Jennifer Streiffer Mascaro

    2015-02-01

    Full Text Available Although kindness-based contemplative practices are increasingly employed by clinicians and cognitive researchers to enhance prosocial emotions, social cognitive skills, and well-being, and as a tool to understand the basic workings of the social mind, we lack a coherent theoretical model with which to test the mechanisms by which kindness-based meditation may alter the brain and body. Here we link contemplative accounts of compassion and loving-kindness practices with research from social cognitive neuroscience and social psychology to generate predictions about how diverse practices may alter brain structure and function and related aspects of social cognition. Contingent on the nuances of the practice, kindness-based meditation may enhance the neural systems related to faster and more basic perceptual or motor simulation processes, simulation of another’s affective body state, slower and higher-level perspective-taking, modulatory processes such as emotion regulation and self/other discrimination, and combinations thereof. This theoretical model will be discussed alongside best practices for testing such a model and potential implications and applications of future work.

  2. The neural mediators of kindness-based meditation: a theoretical model.

    Science.gov (United States)

    Mascaro, Jennifer S; Darcher, Alana; Negi, Lobsang T; Raison, Charles L

    2015-01-01

    Although kindness-based contemplative practices are increasingly employed by clinicians and cognitive researchers to enhance prosocial emotions, social cognitive skills, and well-being, and as a tool to understand the basic workings of the social mind, we lack a coherent theoretical model with which to test the mechanisms by which kindness-based meditation may alter the brain and body. Here, we link contemplative accounts of compassion and loving-kindness practices with research from social cognitive neuroscience and social psychology to generate predictions about how diverse practices may alter brain structure and function and related aspects of social cognition. Contingent on the nuances of the practice, kindness-based meditation may enhance the neural systems related to faster and more basic perceptual or motor simulation processes, simulation of another's affective body state, slower and higher-level perspective-taking, modulatory processes such as emotion regulation and self/other discrimination, and combinations thereof. This theoretical model will be discussed alongside best practices for testing such a model and potential implications and applications of future work.

  3. The theoretical base of e-learning and its role in surgical education.

    Science.gov (United States)

    Evgeniou, Evgenios; Loizou, Peter

    2012-01-01

    The advances in Internet and computer technology offer many solutions that can enhance surgical education and increase the effectiveness of surgical teaching. E-learning plays an important role in surgical education today, with many e-learning projects already available on the Internet. E-learning is based on a mixture of educational theories that derive from behaviorist, cognitivist, and constructivist educational theoretical frameworks. CAN EDUCATIONAL THEORY IMPROVE E-LEARNING?: Conventional educational theory can be applied to improve the quality and effectiveness of e-learning. The theory of "threshold concepts" and educational theories on reflection, motivation, and communities of practice can be applied when designing e-learning material. E-LEARNING IN SURGICAL EDUCATION: E-learning has many advantages but also has weaknesses. Studies have shown that e-learning is an effective teaching method that offers high levels of learner satisfaction. Instead of trying to compare e-learning with traditional methods of teaching, it is better to integrate in e-learning elements of traditional teaching that have been proven to be effective. E-learning can play an important role in surgical education as a blended approach, combined with more traditional methods of teaching, which offer better face-to-interaction with patients and colleagues in different circumstances and hands on practice of practical skills. National provision of e-learning can make evaluation easier. The correct utilization of Internet and computer resources combined with the application of valid conventional educational theory to design e-learning relevant to the various levels of surgical training can be effective in the training of future surgeons. Copyright © 2012 Association of Program Directors in Surgery. Published by Elsevier Inc. All rights reserved.

  4. On gel electrophoresis of dielectric charged particles with hydrophobic surface: A combined theoretical and numerical study.

    Science.gov (United States)

    Majee, Partha Sarathi; Bhattacharyya, Somnath; Gopmandal, Partha Pratim; Ohshima, Hiroyuki

    2017-09-21

    A theoretical study on the gel electrophoresis of a charged particle incorporating the effects of dielectric polarization and surface hydrophobicity at the particle-liquid interface is made. A simplified model based on the weak applied field and low charge density assumption is also presented and compared with the full numerical model for a nonpolarizable particle to elucidate the nonlinear effects such as double layer polarization and relaxation as well as surface conduction. The main motivation of this study is to analyze the electrophoresis of the surface functionalized nanoparticle with tunable hydrophobicity or charged fluid drop in gel medium by considering the electrokinetic effects and hydrodynamic interactions between the particle and the gel medium. An effective medium approach, in which the transport in the electrolyte-saturated hydrogel medium is governed by the Brinkman equation, is adopted in the present analysis. The governing electrokinetic equations based on the conservation principles are solved numerically. The Navier-slip boundary condition along with the continuity condition of dielectric displacement are imposed on the surface of the hydrophobic polarizable particle. The impact of the slip length on the electrophoresis is profound for a thinner Debye layer, however, surface conduction effect also becomes significant for a hydrophobic particle. Impact of hydrophobicity and relaxation effects are higher for a larger particle. Dielectric polarization creates a reduction in its electrophoretic propulsion and has negligible impact at the thinner Debye length as well as lower gel screening length. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Theoretical study on the photocatalytic properties of graphene oxide with single Au atom adsorption

    Science.gov (United States)

    Ju, Lin; Dai, Ying; Wei, Wei; Li, Mengmeng; Jin, Cui; Huang, Baibiao

    2018-03-01

    The photocatalytic properties of graphene oxide (GO) with single Au atom adsorption are studied via the first-principles calculations based on the density functional theory. The present study addresses the origin of enhancement in photocatalytic efficiency of GO derived from single Au atom depositing. Compared with the clean one, the work function of the single Au atom adsorbed GO is lowered due to the charge transfer from Au to GO, indicating enhanced surface activity. The Au atom plays as an electron trapping center and a mediating role in charge transfer from photon excited GO to target species. The photogenerated electron-hole pairs can be separated effectively. For the GO configuration with atomic Au dispersion, there are some states introduced in the band gap, which are predominantly composed of Au 6s states. Through the in-gap state, the photo-generated electron transfer from the valence band of clean GO to the conductive band more easily. In addition, the reduction of the gap in the system is also presented in the current work, which indicates that the single Au atom adsorption improves light absorption for the GO based photocatalyst. These theoretical results are valuable for the future applications of GO materials as photocatalyst for water splitting.

  6. The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry.

    Science.gov (United States)

    Ramabhadran, Raghunath O; Raghavachari, Krishnan

    2014-12-16

    CONSPECTUS: Quantum chemistry and electronic structure theory have proven to be essential tools to the experimental chemist, in terms of both a priori predictions that pave the way for designing new experiments and rationalizing experimental observations a posteriori. Translating the well-established success of electronic structure theory in obtaining the structures and energies of small chemical systems to increasingly larger molecules is an exciting and ongoing central theme of research in quantum chemistry. However, the prohibitive computational scaling of highly accurate ab initio electronic structure methods poses a fundamental challenge to this research endeavor. This scenario necessitates an indirect fragment-based approach wherein a large molecule is divided into small fragments and is subsequently reassembled to compute its energy accurately. In our quest to further reduce the computational expense associated with the fragment-based methods and overall enhance the applicability of electronic structure methods to large molecules, we realized that the broad ideas involved in a different area, theoretical thermochemistry, are transferable to the area of fragment-based methods. This Account focuses on the effective merger of these two disparate frontiers in quantum chemistry and how new concepts inspired by theoretical thermochemistry significantly reduce the total number of electronic structure calculations needed to be performed as part of a fragment-based method without any appreciable loss of accuracy. Throughout, the generalized connectivity based hierarchy (CBH), which we developed to solve a long-standing problem in theoretical thermochemistry, serves as the linchpin in this merger. The accuracy of our method is based on two strong foundations: (a) the apt utilization of systematic and sophisticated error-canceling schemes via CBH that result in an optimal cutting scheme at any given level of fragmentation and (b) the use of a less expensive second

  7. Theoretical Explanation for Success of Deep-Level-Learning Study Tours

    Science.gov (United States)

    Bergsteiner, Harald; Avery, Gayle C.

    2008-01-01

    Study tours can help internationalize curricula and prepare students for global workplaces. We examine benefits of tours providing deep-level learning experiences rather than industrial tourism using five main theoretical frameworks to highlight the diverse learning benefits associated with intensive study tours in particular. Relevant theoretical…

  8. Curriculum, Curriculum Development, Curriculum Studies? Problematising Theoretical Ambiguities in Doctoral Theses in the Education Field

    Science.gov (United States)

    du Preez, Petro; Simmonds, Shan

    2014-01-01

    Theoretical ambiguities in curriculum studies result in conceptual mayhem. Accordingly, they hinder the development of the complicated conversation on curriculum as a verb. This article aims to contribute to reconceptualizing curriculum studies as a dynamic social practice that aspires to thinking and acting with intelligences and sensitivity so…

  9. The generation of charge carriers in semi conductors – A theoretical study

    CSIR Research Space (South Africa)

    Kiarii, EM

    2017-04-01

    Full Text Available , vol. 678: 167-176 The generation of charge carriers in semi conductors – A theoretical study Kiarii EM Govender, Krishna K Ndungu PG Govender PG ABSTRACT: A systematic study of electronic and optical properties of titanium dioxide under...

  10. Theoretical study of loss compensation in long-range dielectric loaded surface plasmon polariton waveguides

    NARCIS (Netherlands)

    García Blanco, Sonia Maria; Pollnau, Markus; Bozhevolnyi, Sergey I.

    In this paper, a theoretical study of loss compensation in long-range dielectric loaded surface plasmon waveguides (LR-DLSPPs) is presented. Although extendable to other gain materials, rare-earth doped double tungstates are used as gain material in this work. Two different structures are studied

  11. Theoretical modelling of semiconductor surfaces microscopic studies of electrons and photons

    CERN Document Server

    Srivastava, G P

    1999-01-01

    The state-of-the-art theoretical studies of ground state properties, electronic states and atomic vibrations for bulk semiconductors and their surfaces by the application of the pseudopotential method are discussed. Studies of bulk and surface phonon modes have been extended by the application of the phenomenological bond charge model. The coverage of the material, especially of the rapidly growing and technologically important topics of surface reconstruction and chemisorption, is up-to-date and beyond what is currently available in book form. Although theoretical in nature, the book provides

  12. Theoretical/Computational Studies of High-Temperature Superconductivity from Quantum Magnetism

    Science.gov (United States)

    2016-06-09

    AFRL-AFOSR-VA-TR-2016-0204 Theoretical/Computational Studies of High-Temperature Superconductivity from Quantum Magnetism Jose Rodriguez CALIFORNIA...TITLE AND SUBTITLE Theoretical/Computational Studies of High-Temperature Superconductivity from Quantum Magnetism 5a.  CONTRACT NUMBER 5b.  GRANT...SUBJECT TERMS quantum magnetism , HTS, superconductivity 16.  SECURITY CLASSIFICATION OF: 17.  LIMITATION OF       ABSTRACT UU 18.  NUMBER        OF

  13. Intramolecular Hydrogen Bonding Involving Organic Fluorine: NMR Investigations Corroborated by DFT-Based Theoretical Calculations

    Directory of Open Access Journals (Sweden)

    Sandeep Kumar Mishra

    2017-03-01

    Full Text Available The combined utility of many one and two dimensional NMR methodologies and DFT-based theoretical calculations have been exploited to detect the intramolecular hydrogen bond (HB in number of different organic fluorine-containing derivatives of molecules, viz. benzanilides, hydrazides, imides, benzamides, and diphenyloxamides. The existence of two and three centered hydrogen bonds has been convincingly established in the investigated molecules. The NMR spectral parameters, viz., coupling mediated through hydrogen bond, one-bond NH scalar couplings, physical parameter dependent variation of chemical shifts of NH protons have paved the way for understanding the presence of hydrogen bond involving organic fluorine in all the investigated molecules. The experimental NMR findings are further corroborated by DFT-based theoretical calculations including NCI, QTAIM, MD simulations and NBO analysis. The monitoring of H/D exchange with NMR spectroscopy established the effect of intramolecular HB and the influence of electronegativity of various substituents on the chemical kinetics in the number of organic building blocks. The utility of DQ-SQ technique in determining the information about HB in various fluorine substituted molecules has been convincingly established.

  14. New approach for the determination of aerosol refractive indices - Part I: Theoretical bases and numerical methodology

    Science.gov (United States)

    Herbin, H.; Pujol, O.; Hubert, P.; Petitprez, D.

    2017-10-01

    The knowledge of aerosol complex refractive indices on wide spectral range with high spectral resolution is important for many research fields and applications. Various combinations of experimental/theoretical/numerical approaches have been employed to determine the optical indices of aerosol particles. However, each approach has its own advantages and limitations that restrict its generalization. This article is first part of a work aimed at proposing a new technique for determining the optical constants of aerosols. Experimentally, the method is based on recording transmittance spectra of an aerosol flow from thermal infrared to UV-visible combined with the size distribution measurements. Herein, we present the theoretical and numerical bases of the algorithm developed to retrieve the imaginary and real parts of refractive indices. This model associates the Mie theory, the single subtractive Kramers-Kronig relations, and the optimal estimation method with an iterative process. In order to quantify the capabilities of the algorithm to retrieve complex refractive indices, inverse calculations are performed from simulated extinction spectra of Quartz particles whose some of optical properties are available in the literature. We have detailed each step of the procedure and performed some comparisons with the most currently employed methods. The impact of experimental accuracy and numerical simulation are investigated in terms of errors, and uncertainties on the retrieved real and imaginary parts of the complex optical index.

  15. Structural, Vibrational, and Electronic Properties of the Glucoalkaloid Strictosidine: A Combined Experimental and Theoretical Study

    Directory of Open Access Journals (Sweden)

    Renyer Alves Costa

    2016-01-01

    Full Text Available A detailed structural analysis and spectral behavior of the glucoalkaloid strictosidine, a precursor of all monoterpene indole alkaloids, are discussed. The experimental NMR, FTIR, and UV results were compared to the theoretical DFT spectra calculated by Becke using the three-parameter Lee-Yang-Parr (B3LYP function with 6-31G(d and 6-311++G(2d,p basis sets. The theoretical geometry optimization data were compared with the X-ray data for precursors and similar structures in the associated literature. The similarity between the theoretical and experimental coupling constants values made it possible to affirm the values of dihedral angles and their configuration, reinforcing findings from previous stereochemical studies. Theoretical UV analysis agreed well with the measured experimental data, with bands assigned. Calculated HOMO/LUMO gaps show low excitation energy for strictosidine, justifying its stability and reaction kinetics. The molecular electrostatic potential map shows opposite potentials regions that form hydrogen bonds that stabilize the dimeric form, which were confirmed by excellent agreement of the dimeric form theoretical wavenumbers with the experimental IR spectrum. ESI-MS/MS data revealed patterns for the fragmentation of the protonated strictosidine molecule outlined by an NBO study.

  16. A REVIEW OF THE BASIC ELEMENTS, ORGANIZATIONAL AND THEORETICAL FOUNDATIONS OF WORK-BASED LEARNING (WBL IN THE HIGHER EDUCATION

    Directory of Open Access Journals (Sweden)

    J. Talbot

    2017-01-01

    Full Text Available The aim of the study is to review basic elements, organizational and theoretical foundations of work-based learning (WBL in the higher education, based mostly on the experience of higher education institutions in the United Kingdom.Methodology and research methods. The methods of system and comparative analysis, synthesis and generalization are used.Results. This review article summarizes briefly: the social attributes of students who prefer to complete WBL programs; relevant requirements of employers to the quality of training; a new university policy on the management of training, and its contribution to the creation of innovative educational environment at workplaces; overcoming challenges when establishing long-term partnerships between universities and enterprises; organizational and theoretical foundations of the WBL study programs. A number of critical remarks on WBL study programs are being analyzed. Authors make a point about the importance of a transdisciplinary shell framework to facilitate learning driven by the interests of the learner(s. When carrying out the review, authors refer also to the experience of other English-speaking countries (Australia and the USA, which also successfully develop the concept under consideration.Scientific novelty. For the first time an analytical review of basic elements, organizational and theoretical foundations of work-based learning (WBL in the higher education, which is widespread in English-speaking countries over the last 25 years, is presented in the Russian scientific literature in education.Practical significance. The materials provided in the article can be useful to managers and teachers of higher education institutions, methodologists of higher and vocational education providers and departments of professional development of High-Tech enterprises. 

  17. Theoretical and experimental study of passive spatiotemporal shaping of picosecond laser pulses

    Directory of Open Access Journals (Sweden)

    A. K. Sharma

    2009-03-01

    Full Text Available We report the results of theoretical and experimental studies on passive spatiotemporal shaping of cw mode-locked picosecond laser pulses for driving the photocathode of a high-brightness, high-current energy recovery linear accelerator. The temporal pulse shape is modified using birefringent crystals, while a refractive optical system is used to generate a flattop spatial beam profile. An optical transport system is designed and implemented to deliver the flattop pulse onto a photocathode sited 9 m away from the shapers. The alignment tolerances on the beam shaper and the temporal pulse stacker have been studied both theoretically and experimentally. The experimental results agree well with theoretical simulations.

  18. Activity – based costing in sport organizations:Theoretical background & future prospects

    Directory of Open Access Journals (Sweden)

    PANAGIOTIS E. DIMITROPOULOS

    2007-01-01

    Full Text Available Costing systems in recent years have shown a significantdevelopment and activity-based costing (ABC specificallyhas been considered as a major contribution to cost management, particularly in service businesses. The sport sector is composed to a great extent of service functions, yet considerably less have been reported of the use of activity based costing to support cost management in sport organizations. Since the power of information becomes continuously crucial for the implementation of effective business administration, the traditional methods of cost measurementproved insufficient on this issue, leading to the invention ofABC. The aim of this paper is twofold. First of all we wantto present the main theoretical background of ABC and itssubstantiated benefits, and secondly to present some practical steps for the implementation of ABC in sport organizations.

  19. Flood quantiles estimation based on theoretically derived distributions: regional analysis in Southern Italy

    Directory of Open Access Journals (Sweden)

    V. Iacobellis

    2011-03-01

    Full Text Available A regional probabilistic model for the estimation of medium-high return period flood quantiles is presented. The model is based on the use of theoretically derived probability distributions of annual maximum flood peaks (DDF. The general model is called TCIF (Two-Component IF model and encompasses two different threshold mechanisms associated with ordinary and extraordinary events, respectively. Based on at-site calibration of this model for 33 gauged sites in Southern Italy, a regional analysis is performed obtaining satisfactory results for the estimation of flood quantiles for return periods of technical interest, thus suggesting the use of the proposed methodology for the application to ungauged basins. The model is validated by using a jack-knife cross-validation technique taking all river basins into consideration.

  20. Flood quantiles estimation based on theoretically derived distributions: regional analysis in Southern Italy

    Science.gov (United States)

    Iacobellis, V.; Gioia, A.; Manfreda, S.; Fiorentino, M.

    2011-03-01

    A regional probabilistic model for the estimation of medium-high return period flood quantiles is presented. The model is based on the use of theoretically derived probability distributions of annual maximum flood peaks (DDF). The general model is called TCIF (Two-Component IF model) and encompasses two different threshold mechanisms associated with ordinary and extraordinary events, respectively. Based on at-site calibration of this model for 33 gauged sites in Southern Italy, a regional analysis is performed obtaining satisfactory results for the estimation of flood quantiles for return periods of technical interest, thus suggesting the use of the proposed methodology for the application to ungauged basins. The model is validated by using a jack-knife cross-validation technique taking all river basins into consideration.

  1. Theoretical study of the dielectronic recombination process of Li-like Xe51+ ions

    Science.gov (United States)

    Dou, Lijun; Xie, Luyou; Zhang, Denghong; Dong, Chenzhong; Wen, Weiqiang; Huang, Zhongkui; Ma, Xinwen

    2017-05-01

    The dielectronic recombination of Li-like Xe51+ (2s) ions was studied using the flexible atomic code based on the relativistic configuration interaction method. The resonance energies, radiative and autoionization rates, and resonance strengths were calculated systematically for the doubly excited states (2p1/2nlj)J(n = 18-32) and (2p3/2n'lj)J(n' = 9-27) of Be-like Xe50+ ions. For the higher Rydberg resonance states with n ≥ 33 and n' ≥ 28, the resonance energies and strengths were obtained by extrapolation based on quantum defect theory. The theoretical rate coefficients, covering the center-of-mass energy range 0-505 eV, are in a better agreement with the experimental results measured at the heavy-ion storage ring ESR than the Multi-Configuration Dirac-Fock calculations, especially at the resonance energy range close to the series limits. Contribution to the Topical Issue: "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.

  2. Interfacing the neural system to restore deficient functions: from theoretical studies to neuroprothesis design.

    Science.gov (United States)

    Guiraud, David

    2012-01-01

    Electrical stimulation is a valuable technical solution to treat severe deficiencies related to nervous system. It is particularly interesting when no medical treatment exists as for cardiac deficiencies, deafness, blindness or complete paralysis. However, activating excitable cells such as neurons or muscle fibers to recover functions remains a difficult scientific and technological challenge. Indeed, both the function to restore and the way to activate selectively the desired target are not fully understood. The article describes how both theoretical studies based on experiments, and technological developments based on electrophysiology knowledge may help in the development of highly effective solutions. Existing systems such as pacemakers and cochlear implants proved that the recovered functions are of great quality leading to increase of quality of life and autonomy of the patients. However, the challenge for movement restoration is still in front of researchers, developers and clinical teams. The described method is the way we choose to face fundamental and tremendous scientific questions in order to provide disabled people with extended autonomy. Copyright © 2011 Académie des sciences. Published by Elsevier SAS. All rights reserved.

  3. Theoretical study of NMR, infrared and Raman spectra on triple-decker phthalocyanines

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, Atsushi; Oku, Takeo [Department of Materials Science, The University of Shiga Prefecture 2500 Hassaka, Hikone, Shiga, 522-8533 (Japan)

    2016-02-01

    Electronic structures and magnetic properties of multi-decker phthalocyanines were studied by theoretical calculation. Electronic structures, excited processes at multi-states, isotropic chemical shifts of {sup 13}C, {sup 14}N and {sup 1}H-nuclear magnetic resonance (NMR), principle V-tensor in electronic field gradient (EFG) tensor and asymmetry parameters (η), vibration mode in infrared (IR) and Raman spectra of triple-decker phthalocyanines were calculated by density functional theory (DFT) and time-dependent DFT using B3LYP as basis function. Electron density distribution was delocalized on the phthalocyanine rings with electron static potential. Considerable separation of chemical shifts in {sup 13}C, {sup 14}N and {sup 1}H-NMR was originated from nuclear spin interaction between nitrogen and carbon atoms, nuclear quadrupole interaction based on EFG and η of central metal under crystal field. Calculated optical absorption at multi-excited process was derived from overlapping π-orbital on the phthalocyanine rings. The vibration modes in IR and Raman spectra were based on in-plane deformation and stretching vibrations of metal-ligand coordination bond on the deformed structure.

  4. Theoretical Studies of Non-Newtonian and Newtonian Fluid Flowthrough Porous Media

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Yu -Shu [Univ. of California, Berkeley, CA (United States)

    1990-02-01

    A comprehensive theoretical study has been carried out on the flow behavior of both single and multiple phase non-Newtonian fluids in porous media. This work is divided into three parts: (1) development of numerical and analytical solutions; (2) theoretical studies of transient flow of non-Newtonian fluids in porous media; and (3) applications of well test analysis and displacement efficiency evaluation to field problems. A fully implicit, integral finite difference model has been developed for simulation of non-Newtonian and Newtonian fluid flow through porous media. Several commonly-used rheological models of power-law and Bingham plastic non-Newtonian fluids have been incorporated in the simulator. A Buckley-Leverett type analytical solution for one-dimensional, immiscible displacement involving non-Newtonian fluids in porous media has been developed. Based on this solution, a graphic approach for evaluating non-Newtonian displacement efficiency has been developed. The Buckley-Leverett-Welge theory is extended to flow problems with non-Newtonian fluids. An integral method is also presented for the study of transient flow of Bingham fluids in porous media. In addition, two well test analysis methods have been developed for analyzing pressure transient tests of power-law and Bingham fluids, respectively. Applications are included to demonstrate this new technology. The physical mechanisms involved in immiscible displacement with non-Newtonian fluids in porous media have been studied using the Buckley-Leverett type analytical solution. The results show that this kind of displacement is a complicated process and is determined by the rheological properties of the non-Newtonian fluids and the flow conditions, in addition to relative permeability data. In another study, an idealized fracture model has been used to obtain some insights into the flow of a power-law fluid in a double-porosity medium. For flow at a constant rate, non-Newtonian flow behavior in a fractured

  5. Choosing where to work at work - towards a theoretical model of benefits and risks of activity-based flexible offices.

    Science.gov (United States)

    Wohlers, Christina; Hertel, Guido

    2017-04-01

    Although there is a trend in today's organisations to implement activity-based flexible offices (A-FOs), only a few studies examine consequences of this new office type. Moreover, the underlying mechanisms why A-FOs might lead to different consequences as compared to cellular and open-plan offices are still unclear. This paper introduces a theoretical framework explaining benefits and risks of A-FOs based on theories from work and organisational psychology. After deriving working conditions specific for A-FOs (territoriality, autonomy, privacy, proximity and visibility), differences in working conditions between A-FOs and alternative office types are proposed. Further, we suggest how these differences in working conditions might affect work-related consequences such as well-being, satisfaction, motivation and performance on the individual, the team and the organisational level. Finally, we consider task-related (e.g. task variety), person-related (e.g. personality) and organisational (e.g. leadership) moderators. Based on this model, future research directions as well as practical implications are discussed. Practitioner Summary: Activity-based flexible offices (A-FOs) are popular in today's organisations. This article presents a theoretical model explaining why and when working in an A-FO evokes benefits and risks for individuals, teams and organisations. According to the model, A-FOs are beneficial when management encourages employees to use the environment appropriately and supports teams.

  6. Experimental and theoretical performance analysis for a CMOS-based high resolution image detector

    Science.gov (United States)

    Jain, Amit; Bednarek, Daniel R.; Rudin, Stephen

    2014-03-01

    Increasing complexity of endovascular interventional procedures requires superior x-ray imaging quality. Present stateof- the-art x-ray imaging detectors may not be adequate due to their inherent noise and resolution limitations. With recent developments, CMOS based detectors are presenting an option to fulfill the need for better image quality. For this work, a new CMOS detector has been analyzed experimentally and theoretically in terms of sensitivity, MTF and DQE. The detector (Dexela Model 1207, Perkin-Elmer Co., London, UK) features 14-bit image acquisition, a CsI phosphor, 75 μm pixels and an active area of 12 cm x 7 cm with over 30 fps frame rate. This detector has two modes of operations with two different full-well capacities: high and low sensitivity. The sensitivity and instrumentation noise equivalent exposure (INEE) were calculated for both modes. The detector modulation-transfer function (MTF), noise-power spectra (NPS) and detective quantum efficiency (DQE) were measured using an RQA5 spectrum. For the theoretical performance evaluation, a linear cascade model with an added aliasing stage was used. The detector showed excellent linearity in both modes. The sensitivity and the INEE of the detector were found to be 31.55 DN/μR and 0.55 μR in high sensitivity mode, while they were 9.87 DN/μR and 2.77 μR in low sensitivity mode. The theoretical and experimental values for the MTF and DQE showed close agreement with good DQE even at fluoroscopic exposure levels. In summary, the Dexela detector's imaging performance in terms of sensitivity, linear system metrics, and INEE demonstrates that it can overcome the noise and resolution limitations of present state-of-the-art x-ray detectors.

  7. Theoretical study of band alignment in nano-porous ZnO interacting with substituted Phthalocyanines

    OpenAIRE

    Wahnón Benarroch, Perla; Palacios Clemente, Pablo

    2011-01-01

    The aim of this work is the theoretical study of the band alignment between the two components of a hybrid organic-inorganic solar-cell. The working organic molecules are metal tetra-sulphonated phthalocyanines (M-Pc) and the inorganic material is nano-porous ZnO growth in the 001 direction. The theoretical calculations are being made using the density functional theory (DFT) using a GGA functional with the SIESTA code, which projects electron wave functions and density onto a real space grid...

  8. Theoretical and experimental study of dissolution of inhomogeneities formed during spinodal decomposition in polymer mixtures

    Science.gov (United States)

    Akcasu, A. Ziya; Bahar, I.; Erman, B.; Feng, Y.; Han, C. C.

    1992-10-01

    Dissolution (mixing or melting) of inhomogeneities formed during spinodal decomposition in binary polymer mixtures is studied both experimentally and theoretically. The details of the dissolution experiment with time-resolved light scattering on polystyrene/poly(vinylmethylether) are presented. The theoretical approach differs from that of Langer, Bar-on, and Miller in the way the fluctuations are treated in the nonlinear theory, and in the details of the calculations arising from the chain connectivity (polymer effect). The effect of mode coupling arising from nonlinearity on the relaxation rate is discussed. It is found both experimentally and theoretically that the wave number corresponding to peak intensity decreases in time asymptotically following a t-0.5 power law.

  9. Red/blue shifting hydrogen bonds in acetonitrile-dimethyl sulphoxide solutions: FTIR and theoretical studies

    Science.gov (United States)

    Kannan, P. P.; Karthick, N. K.; Mahendraprabu, A.; Shanmugam, R.; Elangovan, A.; Arivazhagan, G.

    2017-07-01

    FTIR spectra of neat acetonitrile (AN), dimethyl sulphoxide (DMSO) and their binary solutions at various mole fractions have been recorded at room temperature. Theoretical calculations have also been carried out on acetonitrile (monomer, dimer), dimethyl sulphoxide (monomer, dimer) and AN - DMSO complex molecules. 1:2 (AN:DMSO) and 2:1 complexation through the red shifting (AN) C - H ⋯ O = S(DMSO) and blue shifting (DMSO) C - H ⋯ N ≡ C(AN) hydrogen bonds has been identified. The experimental and theoretical studies favour the presence of both the monomer and dimer in liquid AN, but only closed dimers in DMSO. The dipole-dipole interactions existed in AN and DMSO dimers disappear in the complex molecules. Partial π bond between S and O atoms, and three lone pair of electrons on oxygen atom of DMSO have been noticed theoretically.

  10. Metamaterial-based theoretical description of light scattering by metallic nano-hole array structures

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Mahi R. [Department of Physics and Astronomy, University of Western Ontario, London N6A 3K7 (Canada); Najiminaini, Mohamadreza; Carson, Jeffrey J. L. [Lawson Health Research Institute, St. Joseph' s Health Care, 268 Grosvenor Street, London N6A 4V2 (Canada); Department of Medical Biophysics, University of Western Ontario, London N6A 3K7 (Canada); Balakrishnan, Shankar [Department of Physics and Astronomy, University of Western Ontario, London N6A 3K7 (Canada); Lawson Health Research Institute, St. Joseph' s Health Care, 268 Grosvenor Street, London N6A 4V2 (Canada); Department of Medical Biophysics, University of Western Ontario, London N6A 3K7 (Canada)

    2015-05-14

    We have experimentally and theoretically investigated the light-matter interaction in metallic nano-hole array structures. The scattering cross section spectrum was measured for three samples each having a unique nano-hole array radius and periodicity. Each measured spectrum had several peaks due to surface plasmon polaritons. The dispersion relation and the effective dielectric constant of the structure were calculated using transmission line theory and Bloch's theorem. Using the effective dielectric constant and the transfer matrix method, the surface plasmon polariton energies were calculated and found to be quantized. Using these quantized energies, a Hamiltonian for the surface plasmon polaritons was written in the second quantized form. Working with the Hamiltonian, a theory of scattering cross section was developed based on the quantum scattering theory and Green's function method. For both theory and experiment, the location of the surface plasmon polariton spectral peaks was dependant on the array periodicity and radii of the nano-holes. Good agreement was observed between the experimental and theoretical results. It is proposed that the newly developed theory can be used to facilitate optimization of nanosensors for medical and engineering applications.

  11. A Game-theoretic Framework for Network Coding Based Device-to-Device Communications

    KAUST Repository

    Douik, Ahmed

    2016-06-29

    This paper investigates the delay minimization problem for instantly decodable network coding (IDNC) based deviceto- device (D2D) communications. In D2D enabled systems, users cooperate to recover all their missing packets. The paper proposes a game theoretic framework as a tool for improving the distributed solution by overcoming the need for a central controller or additional signaling in the system. The session is modeled by self-interested players in a non-cooperative potential game. The utility functions are designed so as increasing individual payoff results in a collective behavior achieving both a desirable system performance in a shared network environment and the Nash equilibrium. Three games are developed whose first reduces the completion time, the second the maximum decoding delay and the third the sum decoding delay. The paper, further, improves the formulations by including a punishment policy upon collision occurrence so as to achieve the Nash bargaining solution. Learning algorithms are proposed for systems with complete and incomplete information, and for the imperfect feedback scenario. Numerical results suggest that the proposed game-theoretical formulation provides appreciable performance gain against the conventional point-to-multipoint (PMP), especially for reliable user-to-user channels.

  12. Theoretical and experimental determination of mass attenuation coefficients of lead-based ceramics and their comparison with simulation

    Directory of Open Access Journals (Sweden)

    Vejdani-Noghreiyan Alireza

    2016-01-01

    Full Text Available Mass attenuation coefficient of lead-based ceramics have been measured by experimental methods and compared with theoretical and Monte Carlo simulation results. Lead-based ceramics were prepared using mixed oxide method and the X-ray diffraction analysis was done to evaluate the crystal structure of the produced handmade ceramics. The experimental results show good agreement with theoretical and simulation results. However at two gamma ray energies, small differences between experimental and theoretical results have been observed. By adding other additives to ceramics and observing the changes in the shielding properties such as flexibility, one can synthesize and optimize ceramics as a neutron shield.

  13. Theoretical and experimental study of the transport of granular materials by inclined vibratory conveyors

    NARCIS (Netherlands)

    Sloot, E.M.; Sloot, E.M.; Kruyt, Nicolaas P.

    1996-01-01

    A theoretical and experimental study was made of the conveying speed with which granular materials are transported by vibratory conveyors. The basic assumption made is that the layer of granular material can be considered as a point mass. The theory incorporates rest, slide, and flight phases of the

  14. Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane

    DEFF Research Database (Denmark)

    Nekoei, A.-R.; Vakili, M.; Hakimi-Tabar, M.

    2014-01-01

    There are some discrepancies in both the vibrational assignments and in the metal-ligand (M-L) bond strengths predicted in the previous studies on the copper (II) chelated complex of dibenzoylmethane, Cu(dbm)2. Also, there is a lack of theoretical structure, Raman spectrum and full vibrational as...

  15. Using Mathematics, Mathematical Applications, Mathematical Modelling, and Mathematical Literacy: A Theoretical Study

    Science.gov (United States)

    Mumcu, Hayal Yavuz

    2016-01-01

    The purpose of this theoretical study is to explore the relationships between the concepts of using mathematics in the daily life, mathematical applications, mathematical modelling, and mathematical literacy. As these concepts are generally taken as independent concepts in the related literature, they are confused with each other and it becomes…

  16. Theoretical Study of Dipolar Relaxation of Coupled Nuclear Spins at Variable Magnetic Field

    NARCIS (Netherlands)

    Pravdivtsev, A.N.; Ivanov, K.L.; Kaptein, R.|info:eu-repo/dai/nl/074334603; Yurkovskaya, A.V.

    2013-01-01

    A theoretical study was made of magnetic field-dependent dipolar relaxation in two- and three-spin systems. The results for the nuclear magnetic relaxation dispersion (NMRD) curves were compared with those for the simpler model of fluctuating local fields. For both models it was found that at low

  17. Theoretical study of the ground state of (EDO-TTF)(2)PF6

    NARCIS (Netherlands)

    Linker, Gerrit-Jan; van Duijnen, Piet Th.; van Loosdrecht, Paul H.M.; Broer, Ria

    2015-01-01

    In this paper we present a theoretical study of the nature of the ground state of the (EDO-TTF)(2)PF6 charge transfer salt by using ab initio quantum chemical theory for clusters in vacuum, for embedded clusters and for the periodic system. Exemplary for other organic charge transfer systems, we

  18. Theoretical study of two-element array of equilateral triangular patch ...

    Indian Academy of Sciences (India)

    The radiation characteristics of a two-element array of equilateral triangular patch microstrip antenna on a ferrite substrate are studied theoretically by considering the presence of bias magnetic field in the direction of propagation of electromagnetic waves. It is found that the natural modes of propagation in the direction of ...

  19. A theoretical framework to study variations in workplace violence experienced by emergency responders

    NARCIS (Netherlands)

    L. van Reemst (Lisa)

    2016-01-01

    markdownabstractEmergency responders are often sent to the front line and are often confronted with aggression and violence in interaction with citizens. According to previous studies, some professionals experience more workplace violence than others. In this article, the theoretical framework to

  20. A Theoretical Framework to Study Variations in Workplace Violence Experienced by Emergency Responders

    NARCIS (Netherlands)

    L. van Reemst (Lisa)

    2016-01-01

    textabstractEmergency responders are often sent to the front line and are often confronted with aggression and violence in inter- action with citizens. According to previous studies, some professionals experience more workplace violence than others. In this article, the theoretical framework to

  1. [Habermas and Paulo Freire: theoretical referrals for the study on communication in nursing].

    Science.gov (United States)

    Larocca, Liliana Muller; Mazza, Verônica de Azevedo

    2003-08-01

    The present work has the objective of introducing the ideas of Jürgen Habermas and Paulo Freire about the dialogue as a fundamental human phenomenon, data on their trajectories of life, ideological approaches when locating the human being through history and their relevance as theoretical referrals for the study on communication in the process of the nurse's work.

  2. Interaction between adrenaline and dibenzo-18-crown-6: Electrochemical, nuclear magnetic resonance, and theoretical study

    Science.gov (United States)

    Yu, Zhang-Yu; Liu, Tao; Wang, Xue-Liang

    2014-12-01

    The interaction between adrenaline (Ad) and dibenzo-18-crown-6 (DB18C6) was studied by cyclic voltammetry, nuclear magnetic resonance spectroscopy, and the theoretical calculations, respectively. The results show that DB18C6 will affect the electron transfer properties of Ad. DB18C6 can form stable supramolecular complexes with Ad through ion-dipole and hydrogen bond interactions.

  3. Theoretical and experimental study of high-Q resonant modes in terahertz optical systems

    NARCIS (Netherlands)

    Jellema, Willem; Withington, S.; Trappe, Neil; Murphy, J. A.; Wild, Wolfgang

    2004-01-01

    The existence of multiple reflections in terahertz optical system causes numerous problems in applications ranging from astronomical to medical instrumentation. We have performed a detailed theoretical study, using waveguide and free-space modal matching, of the high-Q modes that appear on THz

  4. Electronic structure of copper phthalocyanine : An experimental and theoretical study of occupied and unoccupied levels

    NARCIS (Netherlands)

    Evangelista, Fabrizio; Carravetta, Vincenzo; Stefani, Giovanni; Jansik, Branislav; Alagia, Michele; Stranges, Stefano; Ruocco, Alessandro

    2007-01-01

    An experimental and theoretical study of the electronic structure of copper phthalocyanine (CuPc) molecule is presented. We performed x-ray photoemission spectroscopy (XPS) and photoabsorption [x-ray absorption near-edge structure (XANES)] gas phase experiments and we compared the results with

  5. Experimental and theoretical NMR study of 4-(1-pyrrolidinyl)piperidine

    African Journals Online (AJOL)

    4-pypp) have been studied experimentally and theoretically using nuclear magnetic resonance (NMR) spectroscopy. 1H, 13C, 15N, DEPT, COSY and HETCOR NMR spectra of 4-pypp (C9H18N2) have been reported. Solvent effects on ...

  6. Forth-back oscillated charge carrier motion in dynamically disordered hexathienocoronene molecules: a theoretical study.

    Science.gov (United States)

    Navamani, K; Senthilkumar, K

    2015-07-21

    Electronic structure calculations were performed to investigate the charge transport properties of hexathienocoronene (HTC) based molecules. The effective displacement of the charge carrier along the π-orbital of nearby molecules is calculated by monitoring the forth and back oscillations of the charge carrier through kinetic Monte Carlo simulation. The charge transport parameters such as charge transfer rate, mobility, hopping conductivity, localized charge density, time average effective mass and degeneracy pressure are calculated and used to study the charge transport mechanism in the studied molecules. The existence of degeneracy levels facilitates the charge transfer and is analyzed through degeneracy pressure. Theoretical results show that the site energy difference in the dynamically disordered system controls the forth-back oscillation of charge carrier and facilitates the unidirectional charge transport mechanism along the sequential localized sites. The ethyl substituted HTC has good hole and electron hopping conductivity of 415 and 894 S cm(-1), respectively, whereas unsubstituted HTC has the small hole mobility of 0.06 cm(2) V(-1) s(-1) which is due to large average effective mass of 1.42 × 10(-28) kg.

  7. MIP models for connected facility location: A theoretical and computational study.

    Science.gov (United States)

    Gollowitzer, Stefan; Ljubić, Ivana

    2011-02-01

    This article comprises the first theoretical and computational study on mixed integer programming (MIP) models for the connected facility location problem (ConFL). ConFL combines facility location and Steiner trees: given a set of customers, a set of potential facility locations and some inter-connection nodes, ConFL searches for the minimum-cost way of assigning each customer to exactly one open facility, and connecting the open facilities via a Steiner tree. The costs needed for building the Steiner tree, facility opening costs and the assignment costs need to be minimized. We model ConFL using seven compact and three mixed integer programming formulations of exponential size. We also show how to transform ConFL into the Steiner arborescence problem. A full hierarchy between the models is provided. For two exponential size models we develop a branch-and-cut algorithm. An extensive computational study is based on two benchmark sets of randomly generated instances with up to 1300 nodes and 115,000 edges. We empirically compare the presented models with respect to the quality of obtained bounds and the corresponding running time. We report optimal values for all but 16 instances for which the obtained gaps are below 0.6%.

  8. Experiences of using the Theoretical Domains Framework across diverse clinical environments: a qualitative study

    Directory of Open Access Journals (Sweden)

    Phillips CJ

    2015-03-01

    Framework (TDF is an integrative framework developed from a synthesis of psychological theories as a vehicle to help apply theoretical approaches to interventions aimed at behavior change. Purpose: This study explores experiences of TDF use by professionals from multiple disciplines across diverse clinical settings. Methods: Mixed methods were used to examine experiences, attitudes, and perspectives of health professionals in using the TDF in health care implementation projects. Individual interviews were conducted with ten health care professionals from six disciplines who used the TDF in implementation projects. Deductive content and thematic analysis were used. Results: Three main themes and associated subthemes were identified including: 1 reasons for use of the TDF (increased confidence, broader perspective, and theoretical underpinnings; 2 challenges using the TDF (time and resources, operationalization of the TDF and; 3 future use of the TDF. Conclusion: The TDF provided a useful, flexible framework for a diverse group of health professionals working across different clinical settings for the assessment of barriers and targeting resources to influence behavior change for implementation projects. The development of practical tools and training or support is likely to aid the utility of TDF. Keywords: barriers and enablers, behavioral change, evidence-based practice, implementation, health care, Theoretical Domains Framework

  9. A combined electrochemical and theoretical study of pyridine-based ...

    Indian Academy of Sciences (India)

    PARUL DOHARE

    2018-02-01

    Feb 1, 2018 ... The results showed that all the three DAPs act as mixed type corrosion inhibitors, and are adsorbed on MS surface by following ..... Thermodynamic parameters for the adsorption of inhibitor on mild steel in 1 M HCl at optimum concentration (40 mgL ...... depicted by the adsorption mechanism. High negative.

  10. A theoretical individual-based model of Brown Ring Disease in Manila clams, Venerupis philippinarum

    Science.gov (United States)

    Paillard, Christine; Jean, Fred; Ford, Susan E.; Powell, Eric N.; Klinck, John M.; Hofmann, Eileen E.; Flye-Sainte-Marie, Jonathan

    2014-08-01

    An individual-based mathematical model was developed to investigate the biological and environmental interactions that influence the prevalence and intensity of Brown Ring Disease (BRD), a disease, caused by the bacterial pathogen, Vibrio tapetis, in the Manila clam (Venerupis (= Tapes, = Ruditapes) philippinarum). V. tapetis acts as an external microparasite, adhering at the surface of the mantle edge and its secretion, the periostracal lamina, causing the symptomatic brown deposit. Brown Ring Disease is atypical in that it leaves a shell scar that provides a unique tool for diagnosis of either live or dead clams. The model was formulated using laboratory and field measurements of BRD development in Manila clams, physiological responses of the clam to the pathogen, and the physiology of V. tapetis, as well as theoretical understanding of bacterial disease progression in marine shellfish. The simulation results obtained for an individual Manila clam were expanded to cohorts and populations using a probability distribution that prescribed a range of variability for parameters in a three dimensional framework; assimilation rate, clam hemocyte activity rate (the number of bacteria ingested per hemocyte per day), and clam calcification rate (a measure of the ability to recover by covering over the symptomatic brown ring deposit), which sensitivity studies indicated to be processes important in determining BRD prevalence and intensity. This approach allows concurrent simulation of individuals with a variety of different physiological capabilities (phenotypes) and hence by implication differing genotypic composition. Different combinations of the three variables provide robust estimates for the fate of individuals with particular characteristics in a population that consists of mixtures of all possible combinations. The BRD model was implemented using environmental observations from sites in Brittany, France, where Manila clams routinely exhibit BRD signs. The simulated

  11. Stability of Porous Platinum Nanoparticles: Combined In Situ TEM and Theoretical Study

    DEFF Research Database (Denmark)

    Chang, Shery L. Y.; Barnard, Amanda S.; Dwyer, Christian

    2012-01-01

    Porous platinum nanoparticles provide a route for the development of catalysts that use less platinum without sacrificing catalytic performance. Here, we examine porous platinum nanoparticles using a combination of in situ transmission electron microscopy and calculations based on a first-princip...... voids with increasing temperature, as predicted by the theoretical calculations, shows excellent agreement with the experimental findings. The results indicate that hollow-structured nanoparticles with an appropriate void-to-total-volume ratio can be stable at high temperatures....

  12. A combined theoretical and experimental study of phenol-(acetylene)n (n ≤ 7) clusters

    Science.gov (United States)

    Singh, Gurmeet; Nandi, Apurba; Gadre, Shridhar R.; Chiba, Takashi; Fujii, Asuka

    2017-04-01

    Structures and vibrational spectra of phenol-(acetylene)n (Ph(Ac)n) clusters are studied by a combination of theoretical calculations and infrared (IR) spectroscopy. The molecular electrostatic potential features are utilized for generating trial geometries of the medium-sized Ph(Ac)n (n = 1, 2, 4, 6, and 7) clusters. These initial geometries are subjected to geometry optimization within the second-order Møller-Plesset (MP2) theory, employing correlation consistent aug-cc-pVDZ (aVDZ) basis set. Minimal nature of the reported structures is confirmed by doing vibrational frequency run at MP2/aVDZ level of theory using full calculations for n = 1 and 2 and employing grafting based molecular tailoring approach for the n = 4, 6, and 7. Several isomers for n ≥ 4 are found to lie in an energy window of 1 kcal mol-1 of each other. Considering the formidability of MP2 level investigation for the large number of isomers for n = 6 and 7, B97-D level theory is used for studying their energetics and IR spectra. It is seen that the number of energetically close isomers increases with increasing n. Moderately size-selected IR spectra of Ph(Ac)n (n = 4 and 7), prepared by a supersonic jet expansion, are measured for the acetylenic C-H and phenolic O-H stretch regions by infrared-ultraviolet (IR-UV) double resonance spectroscopy combined with time-of-flight mass spectrometry. Asymmetric line shape of the C-H stretch band and remarkable line broadening and weakening of the O-H stretch band are noteworthy features of the observed spectra. These findings of the experimental spectra are explained by the theoretical studies. The averaging of the vibrational spectrum of low-lying isomers of the Ph(Ac)n clusters lying in a narrow energy range is found to be responsible for the broadening and weakening of the O-H band.

  13. A Computational and Theoretical Study of Conductance in Hydrogen-bonded Molecular Junctions

    Science.gov (United States)

    Wimmer, Michael

    This thesis is devoted to the theoretical and computational study of electron transport in molecular junctions where one or more hydrogen bonds are involved in the process. While electron transport through covalent bonds has been extensively studied, in recent work the focus has been shifted towards hydrogen-bonded systems due to their ubiquitous presence in biological systems and their potential in forming nano-junctions between molecular electronic devices and biological systems. This analysis allows us to significantly expand our comprehension of the experimentally observed result that the inclusion of hydrogen bonding in a molecular junction significantly impacts its transport properties, a fact that has important implications for our understanding of transport through DNA, and nano-biological interfaces in general. In part of this work I have explored the implications of quasiresonant transport in short chains of weakly-bonded molecular junctions involving hydrogen bonds. I used theoretical and computational analysis to interpret recent experiments and explain the role of Fano resonances in the transmission properties of the junction. In a different direction, I have undertaken the study of the transversal conduction through nucleotide chains that involve a variable number of different hydrogen bonds, e.g. NH˙˙˙O, OH˙˙˙O, and NH˙˙˙N, which are the three most prevalent hydrogen bonds in biological systems and organic electronics. My effort here has focused on the analysis of electronic descriptors that allow a simplified conceptual and computational understanding of transport properties. Specifically, I have expanded our previous work where the molecular polarizability was used as a conductance descriptor to include the possibility of atomic and bond partitions of the molecular polarizability. This is important because it affords an alternative molecular description of conductance that is not based on the conventional view of molecular orbitals as

  14. Design of a sub phthalocyanine-based hybrid donor of photovoltaic materials and its theoretical investigation

    Science.gov (United States)

    Zheng, Shaohui; Tian, Yongping; Chen, Xue; Xiao, Mengyue

    2017-08-01

    Chloro boron-subphthalocyanine (sub PC) is one of promising organic solar materials. Diverse sub PC-based derivatives have been synthesized and proposed. In the present work, we theoretically suggest new inorganic-organic hybrid materials, i.e. sub PC derivatives with the ortho and Meta peripheral substitution by highly symmetric octahedral silsesquioxane (T8). The results of electronic structure of ortho and Meta sub PC-T8 molecules prove that the substitutions of T8 SQ in sub PC have little influences on frontier orbitals. The simulated electronic spectrums of ortho and Meta sub PC-T8 molecules are similar to sub PC alone, but with noticeable stronger absorption oscillator strength than sub PC. Our calculation predicts that the new designed T8-sub PC molecules have great potential to be new promising donor materials and have some merits compared to sub PC molecule.

  15. Amino acids as corrosion inhibitors for copper in acidic medium: Experimental and theoretical study

    Directory of Open Access Journals (Sweden)

    Milošev Ingrid

    2013-01-01

    Full Text Available Experimental electrochemical methods combined with quantum chemical calculations and molecular dynamics simulations were used to investigate the possibility of use various amino acids as “green” corrosion inhibitors for copper in 0.5 M HCl solution. Among eleven amino acids studied, cysteine achieved the highest inhibitor effectiveness reaching 52% at 10 mM concentration. Other amino acids reached achieved effectiveness less than 25%, some of them even acted as corrosion accelerators. Based on the experimental results, theoretical calculations and simulations were focused on cysteine and alanine. The electronic and reactivity parameters of their protonated forms in electrical double layer were evaluated by density functional calculations. In addition, molecular dynamic simulations were introduced to follow the adsorption behaviour of these two amino acids at the Cu(111 surface in the electrolyte solution. The results indicate that the orientation of both molecules is nearly parallel to the surface except of ammonium group which is directed away from the surface. Therefore, as the orientation of the cysteine and alanine molecules at the surface is similar, thiol functional group is responsible for superior inhibition efficiency of cysteine.

  16. Experimental and theoretical study of iron and mild steel combustion in oxygen flows

    Science.gov (United States)

    El-Rabii, Hazem; Kazakov, Kirill A.; Muller, Maryse

    2017-03-01

    The effects of oxygen flow speed and pressure on the iron and mild steel combustion are investigated experimentally and theoretically. The studied specimens are vertical cylindrical rods subjected to an axial oxygen flow and ignited at the upper end by laser irradiation. Three main stages of the combustion process have been identified experimentally: (1) induction period, during which the rod is heated until an intensive metal oxidation begins at its upper end; (2) static combustion, during which a laminar liquid "cap'' slowly grows on the upper rod end, and, after the liquid cap detachment from the sample; (3) dynamic combustion, which is characterized by a rapid metal consumption and turbulent liquid motions. An analytical description of these stages is given. In particular, a model of the dynamic combustion is constructed based on the turbulent oxygen transport through the liquid metal-oxide flow. This model yields a simple expression for the fraction of metal burned in the process and allows one to calculate the normal propagation speed of the solid metal-liquid interface as a function of the oxygen flow speed and pressure. A comparison of the theory with the experimental results is made, and its potential application is mentioned.

  17. Theoretical Study of Steam Condensation Induced Water Hammer Phenomena in Horizontal Pipeline

    CERN Document Server

    Barna, Imre Ferenc

    2014-01-01

    We investigate steam condensation induced water hammer (CIWH) phenomena and present new theoretical results. We use the WAHA3 model based on two-phase flow six first-order partial differential equations that present one dimensional, surface averaged mass, momentum and energy balances. A second order accurate high-resolution shock-capturing numerical scheme was applied with different kind of limiters in the numerical calculations. The applied two-fluid model shows some similarities to Relap5 which is widely used in the nuclear industry to simulate nuclear power plant accidents. This model was validated with different CIWH experiments which were performed in the PMK-2 facility, which is a full-pressure thermo-hydraulic model of the nuclear power plant of VVER-440/312 type in the Energy Research Center of the Hungarian Academy of Sciences in Budapest and in the Rosa facility in Japan. In our recent study we show the first part of a planned large database which will give us the upper and lower flooding mass flow ...

  18. Modeling of air-gap membrane distillation process: A theoretical and experimental study

    KAUST Repository

    Alsaadi, Ahmad Salem

    2013-06-03

    A one dimensional (1-D) air gap membrane distillation (AGMD) model for flat sheet type modules has been developed. This model is based on mathematical equations that describe the heat and mass transfer mechanisms of a single-stage AGMD process. It can simulate AGMD modules in both co-current and counter-current flow regimes. The theoretical model was validated using AGMD experimental data obtained under different operating conditions and parameters. The predicted water vapor flux was compared to the flux measured at five different feed water temperatures, two different feed water salinities, three different air gap widths and two MD membranes with different average pore sizes. This comparison showed that the model flux predictions are strongly correlated with the experimental data, with model predictions being within +10% of the experimentally determined values. The model was then used to study and analyze the parameters that have significant effect on scaling-up the AGMD process such as the effect of increasing the membrane length, and feed and coolant flow rates. The model was also used to analyze the maximum thermal efficiency of the AGMD process by tracing changes in water production rate and the heat input to the process along the membrane length. This was used to understand the gain in both process production and thermal efficiency for different membrane surface areas and the resultant increases in process capital and water unit cost. © 2013 Elsevier B.V.

  19. Theoretical and experimental study of sensing triacetone triperoxide (TATP) explosive through nanostructured TiO₂ substrate.

    Science.gov (United States)

    Ray, Rupashree S; Sarma, Biplab; Mohanty, Swomitra; Misra, Mano

    2014-01-01

    The present study focuses on understanding of the principle of interaction of explosive molecule triacetonetriperoxide (TATP) with metal sensitized TiO₂ nanotube composite material through theoretical modeling. This effort has also been extended in developing a laboratory scale sensor set up to detect TATP based on comprehensive computational modeling outcome and subsequent experimentation. Sensing mechanism depends on the nature of metal, where the TATP interaction with metal functionalized TiO₂ prompts a change in conductivity of the sensor platform. Therefore, a metal with higher affinity towards TATP would enhance the conductance, thereby promoting the efficiency of the sensor platform. DFT methodology has been used to identify metal with high affinity to TATP. It was found that Co(2+) metal ion shows significantly higher affinity towards TATP, selected from an array of metal ions with different valency, from monovalent to tetravalent. The preliminary experimental data also suggests that Co(2+) ion detects TATP by inducing a change in conductivity of the sensor substrate. © 2013 Elsevier B.V. All rights reserved.

  20. Theoretical studies on membranes and non-platinum catalysts for polymer electrolyte fuel cells

    Energy Technology Data Exchange (ETDEWEB)

    Ushiyama, Hiroshi [Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan ushiyama@chemsys.t.u-tokyo.ac.jp (Japan)

    2015-12-31

    Mechanism of proton transfer among high-density acid groups in the interface between organic and inorganic materials for polymer electrolyte fuel cells has been theoretically examined. It has been clearly shown that the interactions between the phosphate groups at the surface of the inorganic material, zirconium phosphate (ZrP), and the adsorbed water molecules are relatively large and a strong hydrogen-bond network is generated locally. Because of the strong interactions, water molecules can be attached to ZrP and the O–O distance becomes shorter than that in bulk water systems. Because of the short O–O distances and the delocalized charge of each atom, the activation energy of proton transfer at the ZrP surface decreases and causes high proton conductivity even under conditions of high temperature and low humidity. Based on the above studies, the origin of the high proton conductivity of hybrid electrolytes is also discussed. We will also discuss the mechanism of oxygen reduction reaction on non-platinum catalysts such as Ta{sub 3}N{sub 5}.

  1. Curriculum, curriculum development, curriculum studies? Problematising theoretical ambiguities in doctoral theses in the education field

    Directory of Open Access Journals (Sweden)

    Petro du Preez

    2014-06-01

    Full Text Available Theoretical ambiguities in curriculum studies result in conceptual mayhem. Accordingly, they hinder the development of the complicated conversation on curriculum as a verb. This article aims to contribute to reconceptualizing curriculum studies as a dynamic social practice that aspires to thinking and acting with intelligences and sensitivity so as to understand oneself and others. It also raises awareness that equating all forms of research on curriculum with curriculum studies dilutes the scope of the conversation. This exploration asks two key questions: What is the nature of doctoral theses in the field of education's theoretical contributions to nuances of curriculum (curriculum, curriculum development, and curriculum studies? In what ways do these theses perpetuate or even add to current ambiguities in the discipline of curriculum studies? The exploration of these two questions draws on a critical meta-study of 511 theses completed in South African universities (2005-2012 conducted using a three level process. It appears that the main detractions of these theses are that some of them see curriculum studies as a dumping ground and others make no theoretical contribution to the discipline. The article concludes by suggesting ways which would encourage the intellectual advancement of curriculum studies through rigorous disciplinarity.

  2. Experimental and theoretical studies of picosecond laser interactions with electronic materials-laser ablation

    Energy Technology Data Exchange (ETDEWEB)

    Mao, Samuel S. [Univ. of California, Berkeley, CA (United States)

    2000-05-01

    Lasers having picosecond and shorter pulse duration are receiving much attention due to their capabilities for direct-write micromachining on many materials with minimal substrate damage. Substantial progress has been made in the understanding of laser ablation processes, particularly the creation of plasmas that often shield the target and reduce the material processing efficiency at nanosecond time scales. However, a considerable challenge that still remains is the understanding of the underlying mechanisms during picosecond laser interactions with electronic solids. In this work we first study picosecond laser-induced electron emission from semiconductor surfaces. A theoretical model was set up based on carrier transport inside the semiconductor material during picosecond laser-semiconductor interactions. We demonstrate that nonequilibrium carrier dynamics plays a significant role for picosecond, as well as short nanosecond, laser induced electron emission from semiconductors. Photoelectric effect is found to be responsible for electron emission at low incident laser fluences, whereas thermionic emission is dominant at higher fluences. We have also performed experimental and theoretical studies on the formation and subsequent evolution of plasmas during laser-metal interactions at the picosecond time scale. Using picosecond time-resolved shadowgrams ahd interferograms, a novel type of plasma is observed, which has an electron density on the order of 1020cm-3.The origin of this picosecond plasma is attributed to gas breakdown, which is caused by laser-induced electron emission fi-om the target surface. After the laser pulse is completed, the longitudinal expansion of the plasma is suppressed. This suppression is found to result from an electric field above the target that prevents, after laser irradiation, fbrther movement of the electrons inside the plasma. Measurements of lateral plasma expansion indicate that the picosecond plasma may absorb

  3. Theoretical Aspects of Cross-border Integration-based Economic Cooperation

    Directory of Open Access Journals (Sweden)

    Bilchak V.

    2014-09-01

    Full Text Available In this article the author analyses theoretical aspects of border economy in the conditions of modern processes of integration. The author describes the existing schools and concepts of integration stressing the role of government regulation relating to the deformations in the development of the world economic mechanism. Modern studies focus on the evolution of integration processes, which has largely affected the key elements of the world economic mechanism from classical political economy, monopoly regulation. This resulted in monopolistic competition, imperfect competition, and oligopoly – largely, through all fields and poles of economic growth to certain elements of government regulation and social reproduction on the international scale. The author examines the key elements and stages of economic integration. These stages assume a number of consecutive forms: free trade zone, customs union, common market, complete economic integration, and economic union. The article shows that the transition occurs from the lowest to the highest stages — from the processes of integration involving, firstly, trade market and then capital and labour markets to the integration of social sphere. The theoretical aspects of all these transformations can be easily traced in the case of EU integration processes.

  4. Theoretical and experimental study of the transport of granular materials by inclined vibratory conveyors

    OpenAIRE

    Sloot, E.M.; Kruyt, Nicolaas P.

    1996-01-01

    A theoretical and experimental study was made of the conveying speed with which granular materials are transported by vibratory conveyors. The basic assumption made is that the layer of granular material can be considered as a point mass. The theory incorporates rest, slide, and flight phases of the material. Although the emphasis of this study is on the effect of the inclination (and declination) of the conveyor on the conveying speed, the effects of throw number, friction coefficient and vi...

  5. Studying Scale-Up and Spread as Social Practice: Theoretical Introduction and Empirical Case Study.

    Science.gov (United States)

    Shaw, James; Shaw, Sara; Wherton, Joseph; Hughes, Gemma; Greenhalgh, Trisha

    2017-07-07

    Health and care technologies often succeed on a small scale but fail to achieve widespread use (scale-up) or become routine practice in other settings (spread). One reason for this is under-theorization of the process of scale-up and spread, for which a potentially fruitful theoretical approach is to consider the adoption and use of technologies as social practices. This study aimed to use an in-depth case study of assisted living to explore the feasibility and usefulness of a social practice approach to explaining the scale-up of an assisted-living technology across a local system of health and social care. This was an individual case study of the implementation of a Global Positioning System (GPS) "geo-fence" for a person living with dementia, nested in a much wider program of ethnographic research and organizational case study of technology implementation across health and social care (Studies in Co-creating Assisted Living Solutions [SCALS] in the United Kingdom). A layered sociological analysis included micro-level data on the index case, meso-level data on the organization, and macro-level data on the wider social, technological, economic, and political context. Data (interviews, ethnographic notes, and documents) were analyzed and synthesized using structuration theory. A social practice lens enabled the uptake of the GPS technology to be studied in the context of what human actors found salient, meaningful, ethical, legal, materially possible, and professionally or culturally appropriate in particular social situations. Data extracts were used to illustrate three exemplar findings. First, professional practice is (and probably always will be) oriented not to "implementing technologies" but to providing excellent, ethical care to sick and vulnerable individuals. Second, in order to "work," health and care technologies rely heavily on human relationships and situated knowledge. Third, such technologies do not just need to be adopted by individuals; they need

  6. Experimental and theoretical studies on the molecular properties of ciprofloxacin, norfloxacin, pefloxacin, sparfloxacin, and gatifloxacin in determining bioavailability.

    Science.gov (United States)

    Kłosińska-Szmurło, E; Pluciński, F A; Grudzień, M; Betlejewska-Kielak, K; Biernacka, J; Mazurek, A P

    2014-09-01

    The aim of this investigation is to identify, by in silico and in vitro methods, the molecular determinants, e.g., solubility in an aqueous medium and lipophilic properties, which have an effect on the bioavailability of five selected fluoroquinolones. These properties were estimated by analysis of the electrostatic potential pattern and values of free energy of solvation as well as the partition coefficients of the studied compounds. The study is based on theoretical quantum-chemical methods and a simple experimental shake-flask technique with two immiscible phases, n-octanol and phosphate buffer. The solvation free energy values of compounds in both environments appeared to be negative. The wide range of electrostatic potential from negative to positive demonstrates the presence of dipole-dipole intermolecular interactions, while the high electron density at various sites indicates the possibility of hydrogen bond formation with solvent molecules. High partition coefficient values, obtained by summing the atomic contributions, did not take various correction factors into account and therefore were not accurate. Theoretical partition coefficient values based on more accurate algorithms, which included these correction factors (fragmental methods), yielded more accurate values. Theoretical methods are useful tools for predicting the bioavailability of fluoroquinolones.

  7. Theoretical Limits of Energy Density in Silicon-Carbon Composite Anode Based Lithium Ion Batteries.

    Science.gov (United States)

    Dash, Ranjan; Pannala, Sreekanth

    2016-06-17

    Silicon (Si) is under consideration as a potential next-generation anode material for the lithium ion battery (LIB). Experimental reports of up to 40% increase in energy density of Si anode based LIBs (Si-LIBs) have been reported in literature. However, this increase in energy density is achieved when the Si-LIB is allowed to swell (volumetrically expand) more than graphite based LIB (graphite-LIB) and beyond practical limits. The volume expansion of LIB electrodes should be negligible for applications such as automotive or mobile devices. We determine the theoretical bounds of Si composition in a Si-carbon composite (SCC) based anode to maximize the volumetric energy density of a LIB by constraining the external dimensions of the anode during charging. The porosity of the SCC anode is adjusted to accommodate the volume expansion during lithiation. The calculated threshold value of Si was then used to determine the possible volumetric energy densities of LIBs with SCC anode (SCC-LIBs) and the potential improvement over graphite-LIBs. The level of improvement in volumetric and gravimetric energy density of SCC-LIBs with constrained volume is predicted to be less than 10% to ensure the battery has similar power characteristics of graphite-LIBs.

  8. The future scalability of pH-based genome sequencers: A theoretical perspective

    Science.gov (United States)

    Go, Jonghyun; Alam, Muhammad A.

    2013-10-01

    Sequencing of human genome is an essential prerequisite for personalized medicine and early prognosis of various genetic diseases. The state-of-art, high-throughput genome sequencing technologies provide improved sequencing; however, their reliance on relatively expensive optical detection schemes has prevented wide-spread adoption of the technology in routine care. In contrast, the recently announced pH-based electronic genome sequencers achieve fast sequencing at low cost because of the compatibility with the current microelectronics technology. While the progress in technology development has been rapid, the physics of the sequencing chips and the potential for future scaling (and therefore, cost reduction) remain unexplored. In this article, we develop a theoretical framework and a scaling theory to explain the principle of operation of the pH-based sequencing chips and use the framework to explore various perceived scaling limits of the technology related to signal to noise ratio, well-to-well crosstalk, and sequencing accuracy. We also address several limitations inherent to the key steps of pH-based genome sequencers, which are widely shared by many other sequencing platforms in the market but remained unexplained properly so far.

  9. Randomised controlled trial of a theoretically grounded tailored intervention to diffuse evidence-based public health practice [ISRCTN23257060

    Directory of Open Access Journals (Sweden)

    Nordheim Lena

    2003-03-01

    Full Text Available Abstract Background Previous studies have shown that Norwegian public health physicians do not systematically and explicitly use scientific evidence in their practice. They work in an environment that does not encourage the integration of this information in decision-making. In this study we investigate whether a theoretically grounded tailored intervention to diffuse evidence-based public health practice increases the physicians' use of research information. Methods 148 self-selected public health physicians were randomised to an intervention group (n = 73 and a control group (n = 75. The intervention group received a multifaceted intervention while the control group received a letter declaring that they had access to library services. Baseline assessments before the intervention and post-testing immediately at the end of a 1.5-year intervention period were conducted. The intervention was theoretically based and consisted of a workshop in evidence-based public health, a newsletter, access to a specially designed information service, to relevant databases, and to an electronic discussion list. The main outcome measure was behaviour as measured by the use of research in different documents. Results The intervention did not demonstrate any evidence of effects on the objective behaviour outcomes. We found, however, a statistical significant difference between the two groups for both knowledge scores: Mean difference of 0.4 (95% CI: 0.2–0.6 in the score for knowledge about EBM-resources and mean difference of 0.2 (95% CI: 0.0–0.3 in the score for conceptual knowledge of importance for critical appraisal. There were no statistical significant differences in attitude-, self-efficacy-, decision-to-adopt- or job-satisfaction scales. There were no significant differences in Cochrane library searching after controlling for baseline values and characteristics. Conclusion Though demonstrating effect on knowledge the study failed to provide support for

  10. [Participatory education and the development of critical reading in teachers theoretical texts. Multicenter study].

    Science.gov (United States)

    Leyva-González, Félix Arturo; Leo-Amador, Guillermo Enrique; Viniegra-Velázquez, Leonardo; Degollado-Bardales, Lilia; Zavala-Arenas, Jesús Arturo; González-Cobos, Roberto Palemón; Valencia-Sánchez, Jesús Salvador; Leyva-Salas, César Arturo; Angulo-Bernal, Sonia Elizabeth; Gómez-Arteaga, Gress Marissell

    2010-01-01

    Determine what the relationship between participation in classroom of students attending courses at the Educational Research and Teacher Education (CIEFD's) and the development of proficiency in critical reading of theoretical texts in education. Intervention study, multicenter students (medical specialist) level Diploma in teaching methodology (DMDN) 1 and 2 (n=46 n=29) of the six CIEFD's (DF Siglo XXI, Mexico City La Raza, Nuevo Leon, Sonora, Puebla and Veracruz), period: March to August 2007 and a Masters in education (n=9, generation 2007-2008). Two instruments were constructed that evaluated the participation variables and critical reading of theoretical texts in education, conceptual validity; content and reliability were assessed by experts in education research. The educational intervention was in the form of seminars (three times a week in DMDN 1 and twice weekly in DMDN 2 and Masters). Participation was assessed halfway through the course and on completion, critical reading at the beginning as well as the end. Statistically significant associations were observed in DMDN 1 (four Centers) and the Masters, but not DMDN 2. In this investigation some of the theoretical proposals of the participatory education were recreated, starting from the analysis of our results. In some centers and in the masters, strengthening participation in this educational intervention is related to the development of critical reading of theoretical texts in education.

  11. Theoretical study on dynamical planar-chirality switching in checkerboard-like metasurfaces

    Directory of Open Access Journals (Sweden)

    Urade Yoshiro

    2017-01-01

    Full Text Available In this paper, we show that the handedness of a planar chiral checkerboard-like metasurface can be dynamically switched by modulating the local sheet impedance of the metasurface structure. We propose a metasurface design to realize the handedness switching and theoretically analyze its electromagnetic characteristic based on Babinet’s principle. Numerical simulations of the proposed metasurface are performed to validate the theoretical analysis. It is demonstrated that the polarity of asymmetric transmission for circularly polarized waves, which is determined by the planar chirality of the metasurface, is inverted by switching the sheet impedance at the interconnection points of the checkerboard-like structure. The physical origin of the asymmetric transmission is also discussed in terms of the surface current and charge distributions on the metasurface.

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

    Science.gov (United States)

    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.

  13. Graphene-Based FET Detector for E. coli K12 Real-Time Monitoring and Its Theoretical Analysis

    Directory of Open Access Journals (Sweden)

    Jieyi Zhu

    2016-01-01

    Full Text Available This paper presents a theoretical analysis for a graphene-based FET real-time detector of the target bacteria E. coli K12. The motivation for this study is to design a sensor device for detection of bacteria in food and water in order to guarantee food safety. Graphene is chosen as our material for sensor design, which has outstanding electrical, physical, and optical performance. In our sensor structure, graphene-based solution gate field effect transistor (FET is the device model; fabrication and functionalization protocol are presented together in this paper. What is more, a real-time signal display system is the accompanied equipment for our designed biosensor device. In this system, the sensor bias current signal Ids would change obviously when the target bacteria are attached to the sensor surface. And the bias current Ids increases when the E. coli concentration increases. In the latter part, a theoretical interpretation of the sensor signal is to explain the bias current Ids increasing after the E. coli K12 attachment.

  14. Evaluation of the theoretical and clinical methods for reducing marginal leakage in resin-based composite restorative materials: A review

    Directory of Open Access Journals (Sweden)

    Mohammad Ali Keshvad

    2016-11-01

    Full Text Available Resin-based composite restorative materials  have a substantial share in dental treatments. Their esthetic has made them patients’ first choice as restorative materials. Marginal leakage is one of their problems which leads to recurrent caries and post-operative hypersensitivity. Our aim was to evaluate the theoretical and clinical methods that have been proposed in the dental literature. Around 50 articles from Pubmed, SCOPUS and google scholar were selected and categorized in 4 groups based on the selected keywords. All the studies discussed in this paper have emphasized that there is no way to eliminate the microleakage but it can be reduced by means of some approaches. On the other hand, due to the multifactorial nature and difference of oral environment and laboratory conditions, there isn’t any certain way to define precisely. It seems that there is an absolute need for more research in this field to make the relation of theoretical results and clinical findings possible.

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

    Energy Technology Data Exchange (ETDEWEB)

    Moral, Monica; Garcia, Gregorio [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Penas, Antonio [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Garzon, Andres; Granadino-Roldan, Jose M. [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Melguizo, Manuel [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Fernandez-Gomez, Manuel, E-mail: mfg@ujaen.es [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain)

    2012-10-26

    Highlights: Black-Right-Pointing-Pointer We study properties of Ph{sub 2}Tz and (PhTz){sub n}Ph as candidates for organic electronics. Black-Right-Pointing-Pointer The synthesis of Ph{sub 2}Tz was performed through a modified Pinner-type reaction. Black-Right-Pointing-Pointer IR/Raman spectra allowed to conclude that Ph{sub 2}Tz is nearly planar in liquid phase. Black-Right-Pointing-Pointer Electronic structure was studied by UV-Vis/TD-DFT methods in different solvents. Black-Right-Pointing-Pointer Bandgap, E{sub LUMO}, electron mobility predict some n-type character for limit polymer. -- Abstract: This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph{sub 2}Tz) and some oligomeric derivatives. Ph{sub 2}Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

  16. Generation of pulsed Bessel-Gauss beams using passive axicon-theoretical and experimental studies.

    Science.gov (United States)

    Parsa, Shahrzad; Fallah, Hamid Reza; Ramezani, Mohsen; Soltanolkotabi, Mahmood

    2012-10-20

    We studied the conditions for generating passive Bessel-Gauss beams by using an axicon. We designed an appropriate Gaussian resonator and extracted a quasi-fundamental Gaussian mode from a pulsed Nd:YAG laser pumped by a Xenon flash lamp and measured its parameters, such as propagation factor, divergence angle, and Rayleigh range. Then we generated passive Bessel-Gauss beams using an axicon and investigated their propagation properties, theoretically and experimentally. For example, for the axicon of 1°, the output energy and the Rayleigh range of the generated Bessel-Gauss beams were measured to be 58 mJ and 229.3 mm, respectively. We compared these properties with our results of the Gaussian mode. Finally, by using axicons with different apex angles, and also by changing the beam spot size on the axicon, we generated Bessel-Gauss beams and studied their properties theoretically and experimentally.

  17. Theoretical modeling of a coupled plasmon waveguide resonance sensor based on multimode optical fiber

    Science.gov (United States)

    Liu, Kun; Xue, Meng; Jiang, Junfeng; Wang, Tao; Chang, Pengxiang; Liu, Tiegen

    2018-03-01

    A coupled plasmon waveguide resonance (CPWR) sensor based on metal/dielectric-coated step index multimode optical fiber is proposed. Theoretical simulations using the four-layer Fresnel equations based on a bi-dimensional optical fiber model were implemented on four structures: Ag-ZnO, Au-ZnO, Ag-TiO2 and Au-TiO2. By controlling the thickness of dielectric layer, we managed to manipulate the CPWR resonance wavelengths. When a CPWR resonance dip is in the short wavelength region, it is insensitive to the change of surrounding refractive index (SRI) and can be used as a reference to improve the sensing accuracy of surface plasmon resonance (SPR) mode. With the increase of the thickness of the dielectric layer, the CPWR resonance dips shift to longer wavelength and the corresponding sensitivities increase. When the 1st CPWR resonance wavelength is near 1550 nm and SRI is around 1.333, the sensitivities of four structures reach 1360.61 nm/RIU, 1375.76 nm/RIU, 1048.48 nm/RIU and 1015.15 nm/RIU, respectively. The values are close to that of the conventional SPR optical fiber sensor while the spectral bandwidths of the optical fiber CPWR sensors are narrower.

  18. Study of incompatibility of ammonium nitrate and its mechanism of decomposition by theoretical approach

    OpenAIRE

    Cagnina, Stefania; ROTUREAU, Patricia; Adamo, Carlo

    2013-01-01

    International audience; The dramatic accident involving ammonium nitrate (AN) that took place at Toulouse in September 2001 has once again focused attention to the complex hazards pertaining to this chemical. Despite the significant efforts made to increase AN safety over the whole supply chain, we are still facing insufficient knowledge of the actual mechanisms of ammonium nitrate decomposition that may take place in abnormal situations. The paper proposes a theoretical study of chemical inc...

  19. Expanding social identity theory for research in media effects: Two international studies and a theoretical model.

    OpenAIRE

    Trepte, Sabine; Krämer, Nicole

    2007-01-01

    "In this paper we propose that Tajfel’s (1979) social identity theory (SIT) and self-categorization theory (SCT, Turner, Brown & Tajfel, 1987) is a relevant and helpful theoretical groundwork to explain selective exposure to media content in general and to entertainment media in particular. It is hypothesized that gender and national identity have a significant effect on selective exposure to entertainment series when being salient. Two international quasi-experimental studies have been condu...

  20. Theoretical and Experimental Studies of Polymer Adsorption and Polymer Mediated Interactions

    OpenAIRE

    Xie, Fei

    2016-01-01

    Polyelectrolyte adsorption and polymer mediated interactions in different colloidal polymer systems have been studied in this work. Theoretical methods and experimental techniques are combined, in order to obtain more general reliable results, as well as a deep understanding of the molecular mechanisms that are responsible for the observed behaviors. Two different types of highly charged cationic polyions have been used to explore the adsorption onto oppositely charged surfaces. The adsorptio...

  1. Theoretical and experimental study of micro air vehicle powered by RF signal at 10 GHz

    OpenAIRE

    Tsolis, George

    2003-01-01

    Approved for public release, distribution is unlimited The concept of using electromagnetic energy in the form of microwaves for transferring power from one point to another through free space is very old. However, the idea for powering micro air vehicles using microwaves is less than a decade old. This thesis presents a theoretical and experimental study of powering a micro air vehicle, using electromagnetic energy at the frequency of 10 GHz. Two micro air vehicle prototypes were designed...

  2. Theoretical and Computational Studies of Rare Earth Substitutes: A Test-bed for Accelerated Materials Development

    Energy Technology Data Exchange (ETDEWEB)

    Benedict, Lorin X. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-10-26

    Hard permanent magnets in wide use typically involve expensive Rare Earth elements. In this effort, we investigated candidate permanent magnet materials which contain no Rare Earths, while simultaneously exploring improvements in theoretical methodology which enable the better prediction of magnetic properties relevant for the future design and optimization of permanent magnets. This included a detailed study of magnetocrystalline anisotropy energies, and the use of advanced simulation tools to better describe magnetic properties at elevated temperatures.

  3. Interactions between Antibiotics and Graphene-Based Materials in Water: A Comparative Experimental and Theoretical Investigation.

    Science.gov (United States)

    Zhang, Xuntong; Shen, Jiachun; Zhuo, Ning; Tian, Ziqi; Xu, Peiran; Yang, Zhen; Yang, Weiben

    2016-09-14

    Complex interactions between antibiotics and graphene-based materials determine both the adsorption performance of graphene-based materials and the transport behaviors of antibiotics in water. In this work, such interactions were investigated through adsorption experiments, instrumental analyses and theoretical DFT calculations. Three typical antibiotics (norfloxacin (NOR), sulfadiazine (SDZ) and tetracycline (TC)) and different graphene-based materials (divided into two groups: graphene oxides-based ones (GOs) and reduced GOs (RGOs)) were employed. Optimal adsorption pHs for NOR, SDZ, and TC are 6.2, 4.0, and 4.0, respectively. At corresponding optimal pHs, NOR favored RGOs (adsorption capability: ∼50 mg/g) while SDZ preferred GOs (∼17 mg/g); All adsorbents exhibited similar uptake of TC (∼70 mg/g). Similar amounts of edge carboxyls of both GOs and RGOs wielded electrostatic attraction with NOR and TC, but not with SDZ. According to DFT-calculated most-stable-conformations of antibiotics-adsorbents complexes, the intrinsic distinction between GOs and RGOs was the different amounts of sp(2) and sp(3) hybridization regions: π-π electron donor-acceptor effect of antibiotic-sp(2)/sp(3) and H-bonds of antibiotic-sp(3) coexisted. Binding energy (BE) of the former was larger for NOR; the latter interaction was stronger for SDZ; two species of TC at the optimal pH, i.e., TC(+) and TC(0), possessed larger BE with sp(3) and sp(2) regions, respectively.

  4. Synthesis, characterization, investigation of biological activity and theoretical studies of hydrazone compounds containing choloroacetyl group

    Science.gov (United States)

    Cukurovali, Alaaddin; Yilmaz, Engin

    2014-10-01

    In this study, three new hydrazide-hydrazone derivative compounds which contain choloroacetyl group have been synthesized and characterized. In the characterization, spectral techniques such as IR, 1H NMR, 13C NMR and UV-Vis spectroscopy techniques were used. Antibacterial effects of the synthesized compounds were investigated against Staphylococcus aureus ATCC 29213, Enterococcus faecalis ATCC 29212, Escherichia coli ATCC 25922 and Pseudomonas aeruginosa ATCC 27853. In the theoretical calculations Gaussian 09 software was used with the DFT/6-311+(d,p) basis set. Experimental X-ray analysis of compounds has not been studied. Theoretical bond lengths of synthesized compounds were compared with experimental bond lengths of a similar compound. Theoretical and experimental bond lengths are in good agreement with R2: 0.896, 0.899 and 0.900 for compounds 1, 2, and 3, respectively. For antibacterial activity, the most effective one was found to be N‧-(4-bromobenzylidene)-2-chloro-N-(4-(3-methyl-3-phenylcyclobutyl)-thiazol-2-yl) acetohydrazide against P.aeroginaosa ATTC 27853, among the studied compounds.

  5. Isolation, spectroscopic characterization, X-ray, theoretical studies as well as in vitro cytotoxicity of Samarcandin.

    Science.gov (United States)

    Ghoran, Salar Hafez; Atabaki, Vahideh; Babaei, Esmaeil; Olfatkhah, Seyed Reza; Dusek, Michal; Eigner, Vaclav; Soltani, Alireza; Khalaji, Aliakbar Dehno

    2016-06-01

    Samarcandin 1, a natural sesquiterpene-coumarin, was isolated as well as elucidated from F. assa-foetida which has significant effect in Iranian traditional medicine because of its medicinal attitudes. The crystal structure of samarcandin was determined by single-crystal X-ray structure analysis. It is orthorhombic, with unit cell parameters a=10.8204 (5)Å, b=12.9894 (7)Å, c=15.2467 (9)Å, V=2142.9 (2)Å(3), space group P212121 and four symmetry equivalent molecules in the unit cell. Samarcandin was isolated in order to study for its theoretical studies as well as its cellular toxicity as anti-cancer drug against two cancerous cells. In comparison with controls, our microscopic and MTT assay data showed that samarcandin suppresses cancer cell proliferation in a dose-dependent manner with IC50=11μM and 13 for AGS and WEHI-164 cell lines, respectively. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) of the structure was computed by three functional methods and 6-311++G(∗∗) standard basis set. The optimized molecular geometry and theoretical analysis agree closely to that obtained from the single crystal X-ray crystallography. To sum up, the good correlations between experimental and theoretical studies by UV, NMR, and IR spectra were found. Copyright © 2016 Elsevier Inc. All rights reserved.

  6. DERIVATIVE OF SET MEASURE FUNCTIONS AND ITS APPLICATION (THEORETICAL BASES OF INVESTMENT OBJECTIVES

    Directory of Open Access Journals (Sweden)

    A. A. Bosov

    2014-04-01

    Full Text Available Purpose. It is necessary to develop the theoretical fundamentals for solving the investment objectives presented in the form of set function as vector optimization tasks or tasks of constrained extremum. Methodology. Set functions and their derivatives of measure are used as research of investment objectives. Necessary condition of set function minimum is proved. In the tasks for constrained extremum the method of Lagrange is used. It is shown that this method can also be used for the set function. It is used the measure for proof, which generalizes the Lebesgue measure, and the concept of set sequence limit is introduced. It is noted that the introduced limit over a measure coincides with the classical Borel limit and can be used in order to prove the existence of derivative from set function over a measure on convergent of sets sequence. Findings. An algorithm of solving the investment objective for constrained extremum in relation to investment objectives was offered. Originality. Scientific novelty lies in the fact that in multivariate objects for constrained extremum one can refuse from immediate enumeration. One can use the proposed algorithm of constructing (selection of options that allow building a convex linear envelope of Pareto solutions. This envelope will let the person who makes a decision (DM, select those options that are "better" from a position of DM, and consider some of the criteria, the formalization of which are difficult or can not be described in mathematical terms. Practical value. Results of the study provide the necessary theoretical substantiation of decision-making in investment objectives, when there is a significant number of an investment objects and immediate enumeration of options is very difficult on time costs even for modern computing techniques.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    Leuner, T. R.

    1974-01-01

    A theoretical and experimental study is made to investigate the effect on plate vibrations of varying the stiffness of corner elastic point supports. An experiment is conducted in which the bending stiffness of horizontal beams is used 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 is compared with results from a theoretical model in which a Rayleigh-Ritz analysis is used which approximates the plate mode shapes as products of free-free beam modes. The elastic point supports are modeled both as massless translational springs and springs with tip masses, which are included to better represent the experimental supports.

  9. A review of recent theoretical studies in nonlinear crystals: towards the design of new materials

    Science.gov (United States)

    Luppi, Eleonora; Véniard, Valérie

    2016-12-01

    Nonlinear optics is an important and exciting field of fundamental and applied research, with applications in many different disciplines such as physics chemistry, material science and biology. In the recent years, nonlinear optical phenomena started to be also widely used in technological applications for optoelectronics and photovoltaics. This coincided with an important experimental and theoretical search for new materials with an efficient and exploitable nonlinear optical response. Here, starting from the discovery of nonlinear optics, we review the most important theoretical formalisms developed to understand, interpret and predict the nonlinear optical phenomena. We show the different level of approximation of the many-electrons interactions that these formalisms can describe which are fundamental in the interpretation of the experiments. The impact of the theory is then analyzed on different classes of new materials particularly studied in these years: silicon bulk to nano, compound semiconductors, graphene, transition metal dichalcogenide, hexagonal boron nitride and borate crystals.

  10. Spectral and structural studies of the anti-cancer drug Flutamide by density functional theoretical method

    Science.gov (United States)

    Mariappan, G.; Sundaraganesan, N.

    2014-01-01

    A comprehensive screening of the more recent DFT theoretical approach to structural analysis is presented in this section of theoretical structural analysis. The chemical name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide is usually called as Flutamide (In the present study it is abbreviated as FLT) and is an important and efficacious drug in the treatment of anti-cancer resistant. The molecular geometry, vibrational spectra, electronic and NMR spectral interpretation of Flutamide have been studied with the aid of density functional theory method (DFT). The vibrational assignments of the normal modes were performed on the basis of the PED calculations using the VEDA 4 program. Comparison of computational results with X-ray diffraction results of Flutamide allowed the evaluation of structure predictions and confirmed B3LYP/6-31G(d,p) as accurate for structure determination. Application of scaling factors for IR and Raman frequency predictions showed good agreement with experimental values. This is supported the assignment of the major contributors of the vibration modes of the title compound. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. NMR chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The comparison of measured FTIR, FT-Raman, and UV-Visible data to calculated values allowed assignment of major spectral features of the title molecule. Besides, Frontier molecular orbital analyze was also investigated using theoretical calculations.

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

    Science.gov (United States)

    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.

  12. Theoretical and experimental study of structural slow light in a microfiber coil resonator.

    Science.gov (United States)

    Ma, Cheng-Ju; Ren, Li-Yong; Xu, Yi-Ping; Wang, Ying-Li; Zhou, Hong; Fu, Hai-Wei; Wen, Jin

    2015-06-20

    In this paper, a compact slow-light microfiber coil resonator (MCR) is fabricated and the slow-light properties of it are analyzed and tested. Based on coupled-wave theory, a theoretical model for describing the slow-light propagation in the MCR is established. Experimentally, the MCR slow-light element is fabricated and its relative slow-light time delay is measured. The group velocity of the light pulse in the MCR slow-light element can be reduced to about 0.47c (c is the speed of light in vacuum) and the shape of the light pulse passing through the MCR is well preserved.

  13. Vibrational frequency fluctuations of ionic vibrational probe in water: Theoretical study with molecular dynamics simulation

    Science.gov (United States)

    Okuda, Masaki; Higashi, Masahiro; Ohta, Kaoru; Saito, Shinji; Tominaga, Keisuke

    2017-09-01

    The vibrational dynamics of SCN- in H2O are theoretically investigated by molecular dynamics simulations. Based on the vibrational solvatochromism theory, we calculate the frequency-frequency time correlation function of the SCN anti-symmetric stretching mode, which is characterized by time constants of 0.13 and 1.41 ps. We find that the frequency fluctuation is almost determined by the electrostatic interaction from the water molecules in the first-hydration shell. The collective dynamics of the water molecules in the first-hydration shell is found to be similar to that of bulk water, though the hydrogen bond between the ion and water molecule is very strong.

  14. Theoretical Issues

    Energy Technology Data Exchange (ETDEWEB)

    Marc Vanderhaeghen

    2007-04-01

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

  15. Surface composition of materials used as catalysts for methanol steam reforming: a theoretical study.

    Science.gov (United States)

    Lim, Kok Hwa; Moskaleva, Lyudmila V; Rösch, Notker

    2006-08-11

    PdZn (1:1) alloy is assumed to be the active component of a promising catalyst for methanol steam reforming. Using density functional calculations on periodic supercell slab models, followed by atomistic thermodynamics modeling, we study the chemical composition of the surfaces PdZn(111) and, as a reference, Cu(111) in contact with water and hydrogen at conditions relevant to methanol steam reforming. For the two surfaces, we determine similar maximum adsorption energies for the dissociative adsorption of H(2), O(2), and the molecular adsorption of H(2)O. These reactions are calculated to be exothermic by about -40, -320, and -20 kJ mol(-1), respectively. Using a thermodynamic analysis based on theoretically predicted adsorption energies and vibrational frequencies, we determine the most favorable surface compositions for given pressure windows. However, surface energy plots alone cannot provide quantitative information on individual coverages in a system of coupled adsorption reactions. To overcome this limitation, we employ a kinetic model, from which equilibrium surface coverages of H, O, OH, and H(2)O are derived. We also discuss the sensitivity of our results and the ensuing conclusions with regard to the model surfaces employed and the inaccuracies of our computational method. Our kinetic model predicts surfaces of both materials, PdZn and Cu, to be essentially adsorbate-free already from very low values of the partial pressure of H(2). The model surfaces PdZn(111) and Cu(111) are predicted to be free of water-related adsorbates for a partial H(2) pressure greater than 10(-8) and 10(-5) atm, respectively.

  16. A theoretical study on the photoionization of the valence orbitals of phosphine

    Directory of Open Access Journals (Sweden)

    Nascimento Edmar M.

    2006-01-01

    Full Text Available We report a theoretical study on the photoionization of phosphine in the static-exchange level and frozen core approximation, using the method of continued fractions. The main subject of the present study is to investigate in which extent the Hartree-Fock description of the target applied to molecular photoionization is valid. Also, the role played by multichannel coupling is analysed. Our study shows that single-channel Hartree-Fock calculations can provide reliable results except for photon energies near the photoionization threshold.

  17. Power Transmission Scheduling for Generators in a Deregulated Environment Based on a Game-Theoretic Approach

    Directory of Open Access Journals (Sweden)

    Bingtuan Gao

    2015-12-01

    Full Text Available In a deregulated environment of the power market, in order to lower their energy price and guarantee the stability of the power network, appropriate transmission lines have to be considered for electricity generators to sell their energy to the end users. This paper proposes a game-theoretic power transmission scheduling for multiple generators to lower their wheeling cost. Based on the embedded cost method, a wheeling cost model consisting of congestion cost, cost of losses and cost of transmission capacity is presented. By assuming each generator behaves in a selfish and rational way, the competition among the multiple generators is formulated as a non-cooperative game, where the players are the generators and the strategies are their daily schedules of power transmission. We will prove that there exists at least one pure-strategy Nash equilibrium of the formulated power transmission game. Moreover, a distributed algorithm will be provided to realize the optimization in terms of minimizing the wheeling cost. Finally, simulations were performed and discussed to verify the feasibility and effectiveness of the proposed non-cooperative game approach for the generators in a deregulated environment.

  18. Margins of freedom: a field-theoretic approach to class-based health dispositions and practices.

    Science.gov (United States)

    Burnett, Patrick John; Veenstra, Gerry

    2017-09-01

    Pierre Bourdieu's theory of practice situates social practices in the relational interplay between experiential mental phenomena (habitus), resources (capitals) and objective social structures (fields). When applied to class-based practices in particular, the overarching field of power within which social classes are potentially made manifest is the primary field of interest. Applying relational statistical techniques to original survey data from Toronto and Vancouver, Canada, we investigated whether smoking, engaging in physical activity and consuming fruit and vegetables are dispersed in a three-dimensional field of power shaped by economic and cultural capitals and cultural dispositions and practices. We find that aesthetic dispositions and flexibility of developing and established dispositions are associated with positioning in the Canadian field of power and embedded in the logics of the health practices dispersed in the field. From this field-theoretic perspective, behavioural change requires the disruption of existing relations of harmony between the habitus of agents, the fields within which the practices are enacted and the capitals that inform and enforce the mores and regularities of the fields. The three-dimensional model can be explored at: http://relational-health.ca/margins-freedom. © 2017 Foundation for the Sociology of Health & Illness.

  19. A Game Theoretic Framework for Incentive-Based Models of Intrinsic Motivation in Artificial Systems

    Directory of Open Access Journals (Sweden)

    Kathryn Elizabeth Merrick

    2013-10-01

    Full Text Available An emerging body of research is focusing on understanding and building artificial systems that can achieve open-ended development influenced by intrinsic motivations. In particular, research in robotics and machine learning is yielding systems and algorithms with increasing capacity for self-directed learning and autonomy. Traditional software architectures and algorithms are being augmented with intrinsic motivations to drive cumulative acquisition of knowledge and skills. Intrinsic motivations have recently been considered in reinforcement learning, active learning and supervised learning settings among others. This paper considers game theory as a novel setting for intrinsic motivation. A game theoretic framework for intrinsic motivation is formulated by introducing the concept of optimally motivating incentive as a lens through which players perceive a game. Transformations of four well-known mixed-motive games are presented to demonstrate the perceived games when players’ optimally motivating incentive falls in three cases corresponding to strong power, affiliation and achievement motivation. We use agent-based simulations to demonstrate that players with different optimally motivating incentive act differently as a result of their altered perception of the game. We discuss the implications of these results both for modeling human behavior and for designing artificial agents or robots.

  20. Grand Canonical adaptive resolution simulation for molecules with electrons: A theoretical framework based on physical consistency

    Science.gov (United States)

    Delle Site, Luigi

    2018-01-01

    A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic properties of the quantum region are calculated at constant electronic chemical potential equal to that of the corresponding (large) bulk system treated at full quantum level. Instead, the exchange of molecules between the quantum region and the classical environment occurs at the chemical potential of the macroscopic thermodynamic conditions. The Grand Canonical Adaptive Resolution Scheme is proposed for the treatment of the classical environment; such an approach can treat the exchange of molecules according to first principles of statistical mechanics and thermodynamic. The overall scheme is build on the basis of physical consistency, with the corresponding definition of numerical criteria of control of the approximations implied by the coupling. Given the wide range of expertise required, this work has the intention of providing guiding principles for the construction of a well founded computational protocol for actual multiscale simulations from the electronic to the mesoscopic scale.

  1. A game theoretic framework for incentive-based models of intrinsic motivation in artificial systems.

    Science.gov (United States)

    Merrick, Kathryn E; Shafi, Kamran

    2013-01-01

    An emerging body of research is focusing on understanding and building artificial systems that can achieve open-ended development influenced by intrinsic motivations. In particular, research in robotics and machine learning is yielding systems and algorithms with increasing capacity for self-directed learning and autonomy. Traditional software architectures and algorithms are being augmented with intrinsic motivations to drive cumulative acquisition of knowledge and skills. Intrinsic motivations have recently been considered in reinforcement learning, active learning and supervised learning settings among others. This paper considers game theory as a novel setting for intrinsic motivation. A game theoretic framework for intrinsic motivation is formulated by introducing the concept of optimally motivating incentive as a lens through which players perceive a game. Transformations of four well-known mixed-motive games are presented to demonstrate the perceived games when players' optimally motivating incentive falls in three cases corresponding to strong power, affiliation and achievement motivation. We use agent-based simulations to demonstrate that players with different optimally motivating incentive act differently as a result of their altered perception of the game. We discuss the implications of these results both for modeling human behavior and for designing artificial agents or robots.

  2. An information-theoretic derivation of min-cut-based clustering.

    Science.gov (United States)

    Raj, Anil; Wiggins, Chris H

    2010-06-01

    Min-cut clustering, based on minimizing one of two heuristic cost functions proposed by Shi and Malik nearly a decade ago, has spawned tremendous research, both analytic and algorithmic, in the graph partitioning and image segmentation communities over the last decade. It is, however, unclear if these heuristics can be derived from a more general principle, facilitating generalization to new problem settings. Motivated by an existing graph partitioning framework, we derive relationships between optimizing relevance information, as defined in the Information Bottleneck method, and the regularized cut in a K-partitioned graph. For fast-mixing graphs, we show that the cost functions introduced by Shi and Malik can be well approximated as the rate of loss of predictive information about the location of random walkers on the graph. For graphs drawn from a generative model designed to describe community structure, the optimal information-theoretic partition and the optimal min-cut partition are shown to be the same with high probability.

  3. Group-based interpersonal psychotherapy for posttraumatic stress disorder: theoretical and clinical aspects.

    Science.gov (United States)

    Robertson, Michael; Rushton, Paul J; Bartrum, Dee; Ray, Rebecca

    2004-04-01

    Posttraumatic stress disorder (PTSD) is a condition that engenders both symptomatic distress and severe disruption in interpersonal and social functioning. Most of the empirical research on treatment has emphasized interventions that aim to alleviate the symptoms of PTSD, despite the persisting impairments in social, occupational, and interpersonal functioning. In clinical practice, achieving relief from symptoms such as irritability or phobic avoidance is a worthwhile goal, yet significant distress and disability derived from disruptions to interpersonal attachments, social networks, and confiding intimate relationships persist. Interpersonal psychotherapy (IPT) has been shown to be efficacious in research settings for depression and eating disorders, in both group and individual formats. Recent pilot data also suggests the potential usefulness of IPT in anxiety disorders. The aim of this paper is to provide a rationale for the use of group-based IPT as an intervention for PTSD as part of a management package, arguing from theoretical and clinical viewpoints. The integration of IPT therapeutic processes with the therapeutic group process is discussed, and a detailed case discussion is presented as an illustration.

  4. Shear Behavior of 3D Woven Hollow Integrated Sandwich Composites: Experimental, Theoretical and Numerical Study

    Science.gov (United States)

    Zhou, Guangming; Liu, Chang; Cai, Deng'an; Li, Wenlong; Wang, Xiaopei

    2017-08-01

    An experimental, theoretical and numerical investigation on the shear behavior of 3D woven hollow integrated sandwich composites was presented in this paper. The microstructure of the composites was studied, then the shear modulus and load-deflection curves were obtained by double lap shear tests on the specimens in two principal directions of the sandwich panels, called warp and weft. The experimental results showed that the shear modulus of the warp was higher than that of the weft and the failure occurred in the roots of piles. A finite element model was established to predict the shear behavior of the composites. The simulated results agreed well with the experimental data. Simultaneously, a theoretical method was developed to predict the shear modulus. By comparing with the experimental data, the accuracy of the theoretical method was verified. The influence of structural parameters on shear modulus was also discussed. The higher yarn number, yarn density and dip angle of the piles could all improve the shear modulus of 3D woven hollow integrated sandwich composites at different levels, while the increasing height would decrease the shear modulus.

  5. Experiences of using the Theoretical Domains Framework across diverse clinical environments: a qualitative study.

    Science.gov (United States)

    Phillips, Cameron J; Marshall, Andrea P; Chaves, Nadia J; Jankelowitz, Stacey K; Lin, Ivan B; Loy, Clement T; Rees, Gwyneth; Sakzewski, Leanne; Thomas, Susie; To, The-Phung; Wilkinson, Shelley A; Michie, Susan

    2015-01-01

    The Theoretical Domains Framework (TDF) is an integrative framework developed from a synthesis of psychological theories as a vehicle to help apply theoretical approaches to interventions aimed at behavior change. This study explores experiences of TDF use by professionals from multiple disciplines across diverse clinical settings. Mixed methods were used to examine experiences, attitudes, and perspectives of health professionals in using the TDF in health care implementation projects. Individual interviews were conducted with ten health care professionals from six disciplines who used the TDF in implementation projects. Deductive content and thematic analysis were used. Three main themes and associated subthemes were identified including: 1) reasons for use of the TDF (increased confidence, broader perspective, and theoretical underpinnings); 2) challenges using the TDF (time and resources, operationalization of the TDF) and; 3) future use of the TDF. The TDF provided a useful, flexible framework for a diverse group of health professionals working across different clinical settings for the assessment of barriers and targeting resources to influence behavior change for implementation projects. The development of practical tools and training or support is likely to aid the utility of TDF.

  6. Theoretical and experimental studies on dynamics of double-helical gear system supported by journal bearings

    Directory of Open Access Journals (Sweden)

    Minghu Yin

    2016-05-01

    Full Text Available The dynamic behaviour of a double-helical gear system supported by journal bearings is theoretically and experimentally investigated in this study. A bending–torsional–axial coupling model for dynamic analysis of double-helical gear system is developed. Influence of the time-varying mesh stiffness and damping is considered. Oil film stiffness and damping of the supporting journal bearing are supposed to be time-varying, and the time-varying oil film stiffness and damping are predicted by a back propagation neural network, which is optimized by genetic algorithm. A double-helical gear–rotor–journal bearing system test rig is also established to carry out the experimental investigations, such as the dynamic transmission errors of gear pairs. The comparisons between theoretical and experimental results show that the time-varying oil film dynamic coefficients of journal bearings are an important internal excitation. The theoretical model with time-varying oil film stiffness and damping can predict the gear dynamics more accurate than the model with time-invariant oil film stiffness and damping, and the neural network optimized by genetic algorithm can obtain the time-varying oil film stiffness and damping efficiently and accurately for the dynamic analysis of double-helical gear system.

  7. Theoretical determination of gamma spectrometry systems efficiency based on probability functions. Application to self-attenuation correction factors

    Energy Technology Data Exchange (ETDEWEB)

    Barrera, Manuel, E-mail: manuel.barrera@uca.es [Escuela Superior de Ingeniería, University of Cadiz, Avda, Universidad de Cadiz 10, 11519 Puerto Real, Cadiz (Spain); Suarez-Llorens, Alfonso [Facultad de Ciencias, University of Cadiz, Avda, Rep. Saharaui s/n, 11510 Puerto Real, Cadiz (Spain); Casas-Ruiz, Melquiades; Alonso, José J.; Vidal, Juan [CEIMAR, University of Cadiz, Avda, Rep. Saharaui s/n, 11510 Puerto Real, Cádiz (Spain)

    2017-05-11

    A generic theoretical methodology for the calculation of the efficiency of gamma spectrometry systems is introduced in this work. The procedure is valid for any type of source and detector and can be applied to determine the full energy peak and the total efficiency of any source-detector system. The methodology is based on the idea of underlying probability of detection, which describes the physical model for the detection of the gamma radiation at the particular studied situation. This probability depends explicitly on the direction of the gamma radiation, allowing the use of this dependence the development of more realistic and complex models than the traditional models based on the point source integration. The probability function that has to be employed in practice must reproduce the relevant characteristics of the detection process occurring at the particular studied situation. Once the probability is defined, the efficiency calculations can be performed in general by using numerical methods. Monte Carlo integration procedure is especially useful to perform the calculations when complex probability functions are used. The methodology can be used for the direct determination of the efficiency and also for the calculation of corrections that require this determination of the efficiency, as it is the case of coincidence summing, geometric or self-attenuation corrections. In particular, we have applied the procedure to obtain some of the classical self-attenuation correction factors usually employed to correct for the sample attenuation of cylindrical geometry sources. The methodology clarifies the theoretical basis and approximations associated to each factor, by making explicit the probability which is generally hidden and implicit to each model. It has been shown that most of these self-attenuation correction factors can be derived by using a common underlying probability, having this probability a growing level of complexity as it reproduces more precisely

  8. Theoretical and Experimental Studies of Wave Impact underneath Decks of Offshore Platforms

    Energy Technology Data Exchange (ETDEWEB)

    Baarholm, Rolf Jarle

    2001-07-01

    The main objective of this thesis has been to study the phenomenon of water impact underneath the decks of offshore platforms due to propagating waves. The emphasis has been on the impact loads. Two theoretical methods based on two-dimensional potential theory have been developed, a Wagner based method (WBM) and a nonlinear boundary element method (BEM). A procedure to account for three-dimensional effects is suggested. The deck is assumed to be rigid. Initial studies of the importance of hydroelasticity for wave loads on an existing deck structure have been performed. For a given design wave, the local structural responses were found to behave quasi-static. Global structural response has not been studied. In the Wagner based method gravity is neglected and a linear spatial distribution of the relative impact velocity along the deck is assumed. The resulting boundary value problem is solved analytically for each time step. A numerical scheme for stepping the wetted deck area in time is presented. The nonlinear boundary element method includes gravity, and the exact impact velocity is considered. The incident wave velocity potential is given a priori, and a boundary value problem for the perturbation velocity potential associated with the impact is defined. The boundary value problem is solved for each time step by applying Green's second identity. The exact boundary conditions are imposed on the exact boundaries. A Kutta condition is introduced as the fluid flow reaches the downstream end of the deck. At present, the BEM is only applicable for fixed platform decks. To validate the theories, experiments have been carried out in a wave flume. The experiments were performed in two-dimensional flow condition with a fixed horizontal deck at different vertical levels above the mean free surface. The vertical force on the deck and the wetting of the deck were the primary parameters measured. Only regular propagating waves were applied. When a wave hits the deck, the

  9. A theoretically based model of rat personality with implications for welfare.

    Directory of Open Access Journals (Sweden)

    Becca Franks

    Full Text Available As animal personality research becomes more central to the study of animal behavior, there is increasing need for theoretical frameworks addressing its causes and consequences. We propose that regulatory focus theory (RFT could serve as one such framework while also providing insights into how animal personality relates to welfare. RFT distinguishes between two types of approach motivation: promotion, the motivation to approach gains, and prevention, the motivation to approach or maintain safety. Decades of research have established the utility of RFT as a model of human behavior and recent evidence from zoo-housed primates and laboratory rats has suggested that it may be applicable to nonhuman animal behavior as well. Building on these initial studies, we collected data on 60 rats, Rattus norvegicus, navigating an automated maze that allowed individuals to maintain darkness (indicative of prevention/safety-approach motivation and/or activate food rewards (indicative of promotion/gain-approach motivation. As predicted, both behaviors showed stable individual differences (Ps <0.01 and were inversely associated with physiological signs of chronic stress, possibly indicating poor welfare (Ps <0.05. Subsequently, half the rats were exposed to a manageable threat (noxious novel object in the homecage. Re-testing in the maze revealed that threat exposure increased darkness time achieved (P<0.05, suggesting a mechanism by which prevention motivation may be enhanced. These results point toward the potential utility of RFT as a model for animal behavior and welfare.

  10. A Theoretically Based Model of Rat Personality with Implications for Welfare

    Science.gov (United States)

    Franks, Becca; Higgins, E. Tory; Champagne, Frances A.

    2014-01-01

    As animal personality research becomes more central to the study of animal behavior, there is increasing need for theoretical frameworks addressing its causes and consequences. We propose that regulatory focus theory (RFT) could serve as one such framework while also providing insights into how animal personality relates to welfare. RFT distinguishes between two types of approach motivation: promotion, the motivation to approach gains, and prevention, the motivation to approach or maintain safety. Decades of research have established the utility of RFT as a model of human behavior and recent evidence from zoo-housed primates and laboratory rats has suggested that it may be applicable to nonhuman animal behavior as well. Building on these initial studies, we collected data on 60 rats, Rattus norvegicus, navigating an automated maze that allowed individuals to maintain darkness (indicative of prevention/safety-approach motivation) and/or activate food rewards (indicative of promotion/gain-approach motivation). As predicted, both behaviors showed stable individual differences (Ps welfare (Ps animal behavior and welfare. PMID:24755737

  11. THEORETICAL MODELLING OF THERMAL CONDUCTIVITY OF DEEP EUTECTIC SOLVENT BASED NANOFLUID

    Directory of Open Access Journals (Sweden)

    OSAMA M.

    2017-03-01

    Full Text Available In this research, the thermal conductivities of graphene oxide nano-particles (GO dispersed in deep eutectic solvents (DESs composed of ethylene glycol (EG as a hydrogen bond donor (HBD and methyl tri-phenyl phosphonium bromide (MTPB as a salt, at weight fractions of 0.01%, 0.02% and 0.05%, were studied and quantitatively analysed. The molar ratios of DES (HBD:Salt used in this study are 3:1 and 5:1.The thermal conductivity data of the nano-fluid samples were measured at temperatures of 25-70 °C and the results were compared with theoretical models. Rashmi and Kumar’ models showed conflicting prediction performance. While, Rashmi’s model can predict thermal conductivity with error as low as 0.1%, Kumar’s model error varied from 3-55%. Thus, in this work, a simple empirical modification to Kumar’s model is presented which improves the predictions accuracy compared to that of Rashmi’s model.

  12. An information-theoretic approach for the evaluation of surrogate endpoints based on causal inference.

    Science.gov (United States)

    Alonso, Ariel; Van der Elst, Wim; Molenberghs, Geert; Buyse, Marc; Burzykowski, Tomasz

    2016-09-01

    In this work a new metric of surrogacy, the so-called individual causal association (ICA), is introduced using information-theoretic concepts and a causal inference model for a binary surrogate and true endpoint. The ICA has a simple and appealing interpretation in terms of uncertainty reduction and, in some scenarios, it seems to provide a more coherent assessment of the validity of a surrogate than existing measures. The identifiability issues are tackled using a two-step procedure. In the first step, the region of the parametric space of the distribution of the potential outcomes, compatible with the data at hand, is geometrically characterized. Further, in a second step, a Monte Carlo approach is proposed to study the behavior of the ICA on the previous region. The method is illustrated using data from the Collaborative Initial Glaucoma Treatment Study. A newly developed and user-friendly R package Surrogate is provided to carry out the evaluation exercise. © 2016, The International Biometric Society.

  13. 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

    Science.gov (United States)

    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

    2017-01-01

    Background 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. Objective 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. Methods 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. Results This ongoing study is funded by a Brazilian national funding agency (CNPq- 400736/2014-4). We expect that the tutored theoretical

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

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Liu [Univ. of California, Irvine, CA (United States)

    2017-12-20

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

  15. Strongly nonlinear dynamics and acoustics of coupled granular sonic vacua: Theoretical and experimental studies

    Science.gov (United States)

    Hasan, Md Arif

    these nonlinear energy transfer mechanisms are addressed in the present work, and their potential for future predictive designs of highly discontinuous and adaptive granular acoustic metamaterials for shock wave redirection and control are discussed. Then we focus on another class of granular acoustic metamaterials, namely, one-dimensional single or coupled granular chains embedded in elastic matrix, and present experimental and theoretical studies on pulse transmission and non-linear energy exchange in these systems. Three different matrices are considered in the experiments: Poly-di-methyl-siloxane (PDMS), polyurethane and geopolymer. Specifically, we examine two rows of granular chains embedded in elastic matrix and show that when an impulse is applied to one of the chains, the resulting pulse gets partially transferred to a neighboring chain and energy gets distributed among the entire embedded granular network. Based on our experimental measurements we validate a theoretical model and then use it for predictive design. Then, we experimentally study and verify the existence of acoustic pass- and stop-bands in harmonically excited embedded granular chains, and prove the existence of traveling breathers in these systems. We report a very rich structure of nonlinear acoustic phenomena in these highly discontinuous and strongly nonlinear granular metamaterials, and prove conclusively that traveling breathers are realized robustly in granular chains embedded in three widely different types of matrices, over wide frequency and energy ranges. In addition to experimentally confirming prior theoretical predictions regarding the existence of breathers in these media, we provide a new avenue for exploring the highly complex dynamics and acoustics of granular metamaterials for a variety of practical applications. Finally, we study the propagatory and oscillatory dynamics of two-dimensional coupled granular networks with discontinuous lateral boundary conditions. We numerically

  16. Theoretical studies of non-Newtonian and Newtonian fluid flow through porous media

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Yu-Shu.

    1990-02-01

    A comprehensive theoretical study has been carried out on the flow behavior of both single and multiple phase non-Newtonian fluids in porous media. This work is divided into three parts: development of numerical and analytical solutions; theoretical studies of transient flow of non-Newtonian fluids in porous media; and applications of well test analysis and displacement efficiency evaluation to field problems. A fully implicit, integral finite difference model has been developed for simulation of non-Newtonian and Newtonian fluid flow through porous media. Several commonly-used rheological models of power-law and Bingham plastic non-Newtonian fluids have been incorporated in the simulator. A Buckley-Leverett type analytical solution for one-dimensional, immiscible displacement involving non-Newtonian fluids in porous media has been developed. An integral method is also presented for the study of transient flow of Bingham fluids in porous media. In addition, two well test analysis methods have been developed for analyzing pressure transient tests of power-law and Bingham fluids, respectively. Applications are included to demonstrate this new technology. The physical mechanisms involved in immiscible displacement with non-Newtonian fluids in porous media have been studied using the Buckley-Leverett type analytical solution. In another study, an idealized fracture model has been used to obtain some insights into the flow of a power-law fluid in a double-porosity medium. Transient flow of a general pseudoplastic fluid has been studied numerically. 125 refs., 91 figs., 12 tabs.

  17. New theoretical expressions for the five adsorption type isotherms classified by BET based on statistical physics treatment.

    Science.gov (United States)

    Khalfaoui, M; Knani, S; Hachicha, M A; Lamine, A Ben

    2003-07-15

    New theoretical expressions to model the five adsorption isotherm types have been established. Using the grand canonical ensemble in statistical physics, we give an analytical expression to each of five physical adsorption isotherm types classified by Brunauer, Emett, and Teller, often called BET isotherms. The establishment of these expressions is based on statistical physics and theoretical considerations. This method allowed estimation of all the mathematical parameters in the models. The physicochemical parameters intervening in the adsorption process that the models present could be deduced directly from the experimental adsorption isotherms by numerical simulation. We determine the adequate model for each type of isotherm, which fixes by direct numerical simulation the monolayer, multilayer, or condensation character. New equations are discussed and results obtained are verified for experimental data from the literature. The new theoretical expressions that we have proposed, based on statistical physics treatment, are rather powerful to better understand and interpret the various five physical adsorption type isotherms at a microscopic level.

  18. An Integrated Experimental/Theoretical Study of Structurally Related Poly-Thiophenes Used in Photovoltaic Systems

    Directory of Open Access Journals (Sweden)

    Davide Vanossi

    2016-01-01

    Full Text Available In this work, a series of eight thiophene-based polymers (exploited as “donors” in bulk heterojunction photovoltaics cells, whose structures were designed to be suitably tuned with the electronic characteristics of the [6,6]-Phenyl C61 butyric acid methyl ester (PCBM, is considered,. The electronic properties of the mono-, di-, trimeric oligomers are reckoned (at the Hartree-Fock and DFT level of the theory and compared to experimental spectroscopic and electrochemical results. Indeed, electrochemical and spectroscopic results show a systematic difference whose physical nature is assessed and related to the exciton (electron-hole binding energy ( J e , h . The critical comparison of the experimental and theoretical band gaps, i.e., the HOMO-LUMO energy difference, suggests that electrochemical and DFT values are the most suited to being used in the design of a polythiophene-based p-n junction for photovoltaics.

  19. Defining epitope coverage requirements for T cell-based HIV vaccines: Theoretical considerations and practical applications

    Science.gov (United States)

    2011-01-01

    Background HIV vaccine development must address the genetic diversity and plasticity of the virus that permits the presentation of diverse genetic forms to the immune system and subsequent escape from immune pressure. Assessment of potential HIV strain coverage by candidate T cell-based vaccines (whether natural sequence or computationally optimized products) is now a critical component in interpreting candidate vaccine suitability. Methods We have utilized an N-mer identity algorithm to represent T cell epitopes and explore potential coverage of the global HIV pandemic using natural sequences derived from candidate HIV vaccines. Breadth (the number of T cell epitopes generated) and depth (the variant coverage within a T cell epitope) analyses have been incorporated into the model to explore vaccine coverage requirements in terms of the number of discrete T cell epitopes generated. Results We show that when multiple epitope generation by a vaccine product is considered a far more nuanced appraisal of the potential HIV strain coverage of the vaccine product emerges. By considering epitope breadth and depth several important observations were made: (1) epitope breadth requirements to reach particular levels of vaccine coverage, even for natural sequence-based vaccine products is not necessarily an intractable problem for the immune system; (2) increasing the valency (number of T cell epitope variants present) of vaccine products dramatically decreases the epitope requirements to reach particular coverage levels for any epidemic; (3) considering multiple-hit models (more than one exact epitope match with an incoming HIV strain) places a significantly higher requirement upon epitope breadth in order to reach a given level of coverage, to the point where low valency natural sequence based products would not practically be able to generate sufficient epitopes. Conclusions When HIV vaccine sequences are compared against datasets of potential incoming viruses important

  20. Defining epitope coverage requirements for T cell-based HIV vaccines: Theoretical considerations and practical applications

    Directory of Open Access Journals (Sweden)

    Currier Jeffrey R

    2011-12-01

    Full Text Available Abstract Background HIV vaccine development must address the genetic diversity and plasticity of the virus that permits the presentation of diverse genetic forms to the immune system and subsequent escape from immune pressure. Assessment of potential HIV strain coverage by candidate T cell-based vaccines (whether natural sequence or computationally optimized products is now a critical component in interpreting candidate vaccine suitability. Methods We have utilized an N-mer identity algorithm to represent T cell epitopes and explore potential coverage of the global HIV pandemic using natural sequences derived from candidate HIV vaccines. Breadth (the number of T cell epitopes generated and depth (the variant coverage within a T cell epitope analyses have been incorporated into the model to explore vaccine coverage requirements in terms of the number of discrete T cell epitopes generated. Results We show that when multiple epitope generation by a vaccine product is considered a far more nuanced appraisal of the potential HIV strain coverage of the vaccine product emerges. By considering epitope breadth and depth several important observations were made: (1 epitope breadth requirements to reach particular levels of vaccine coverage, even for natural sequence-based vaccine products is not necessarily an intractable problem for the immune system; (2 increasing the valency (number of T cell epitope variants present of vaccine products dramatically decreases the epitope requirements to reach particular coverage levels for any epidemic; (3 considering multiple-hit models (more than one exact epitope match with an incoming HIV strain places a significantly higher requirement upon epitope breadth in order to reach a given level of coverage, to the point where low valency natural sequence based products would not practically be able to generate sufficient epitopes. Conclusions When HIV vaccine sequences are compared against datasets of potential incoming