WorldWideScience

Sample records for theoretical studies

  1. 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.

  2. 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.

  3. Studies in theoretical particle physics

    International Nuclear Information System (INIS)

    Kaplan, D.B.

    1991-01-01

    This proposal focuses on research on three distinct areas of particle physics: (1) Nonperturbative QCD. I tend to continue work on analytic modelling of nonperturbative effects in the strong interactions. I have been investigating the theoretical connection between the nonrelativistic quark model and QCD. The primary motivation has been to understand the experimental observation of nonzero matrix elements involving current strange quarks in ordinary matter -- which in the quark model has no strange quark component. This has led to my present work on understanding constituent (quark model) quarks as collective excitations of QCD degrees of freedom. (2) Weak Scale Baryogenesis. A continuation of work on baryogenesis in the early universe from weak interactions. In particular, an investigation of baryogenesis occurring during the weak phase transition through anomalous baryon violating processes in the standard model of weak interactions. (3) Flavor and Compositeness. Further investigation of a new mechanism that I recently discovered for dynamical mass generation for fermions, which naturally leads to a family hierarchy structure. A discussion of recent past work is found in the next section, followed by an outline of the proposed research. A recent publication from each of these three areas is attached to this proposal

  4. Cyclotron tubes - a theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Mourier, G

    1980-12-01

    The introduction presents a general discussion of electron cyclotron masers (ECM): resonance, relativistic effects, elementary quantum aspects, the classical relativistic bunching and the optimum value of the electric field. The practical structure - in particular that of the gyrotron - is specified only insofar as it is useful for understanding the following chapters. The main parameters are discussed. Section 2 develops a nonlinear adiabatic or orbital theory of electron motion which alleviates calculations considerably while keeping numerical errors low enough for many practical cases. Its results are compared to a rigorous integration in one case. Other cases show the importance of the electric field profile inside the resonant cavity. Section 3 is devoted to space charge phenomena, and, for the most part, to a linear theory with space charge. In its limited range of validity (low-energy electrons), the theory indicates a strong impact of space charge for low a.c. fields and exhibits a pure beam instability. Section 4 is devoted to circuit equations with emphasis on the special features of cavities consisting of a long waveguide near cutoff. The conclusion indicates some trends of gyrotron development and corresponding theoretical problems.

  5. Theoretical studies in nuclear physics

    International Nuclear Information System (INIS)

    Landau, R.H.; Madsen, V.A.

    1991-01-01

    This report discusses research in nuclear theory in the following areas: Isospin effects and charge exchange; inelastic and charge exchange scattering; momentum space proton scattering; pion scattering from nuclei; and antiproton studies. 14 refs

  6. Theoretical studies in nuclear physics

    International Nuclear Information System (INIS)

    Landau, R.H.; Madsen, V.A.

    1990-01-01

    This report discusses: microscopic imaginary optical potential; isospin effects and charge exchange; multistep inelastic and charge exchange scattering; momentum space proton scattering; pion scattering from nuclei; antiproton studies; antikaons-nucleon interactions; and quantum mechanics. 11 refs

  7. 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

  8. Theoretical studies in nuclear structure

    International Nuclear Information System (INIS)

    Marshalek, E.R.

    1991-11-01

    In this period, the work has centered on two topics. The first is the study of a novel type of collective rotation in which an atomic nucleus with an inversion-symmetric shape rotates uniformly about an axis that is not a principal axis of the quadrupole tensor of the density distribution. This mode is referred to as tilted rotation. By using the cranking model together with higher-order corrections, it was shown that tilted rotation is indeed possible, not only within a microscopic framework, but also within the framework of collective models such as the IBM. The maximum tilt angle of π/4 is realized for a certain class of states in the U(5) limit. The second topic, which actually was suggested during the course of the first investigation, is concerned with a new way of representing collective harmonic-oscillator algebras using boson-mapping techniques. In this approach, the many-phonon eigenvectors of a 2λ+1-dimensional oscillator having good angular momentum are represented by simple products of boson operators acting on a vacuum. This representation may simplify the calculation of reduced matrix elements of arbitrary operators in collective models, but more work needs to be done

  9. 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.

  10. Surfactants, interfaces and pores : a theoretical study

    NARCIS (Netherlands)

    Huinink, H.

    1998-01-01

    The aim of this study was to investigate the behavior of surfactants in porous media by theoretical means. The influence of curvature of a surface on the adsorption has been studied with a mean field lattice (MFL) model, as developed by Scheutjens and Fleer. An analytical theory has been

  11. 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 ...

  12. A combined experimental and theoretical study

    Indian Academy of Sciences (India)

    A combined theoretical and experimental study was also performed, which demonstrated that the clus- ters 1–3 with ... silica gel TLC plates (MERCK TLC Plates). The NMR .... tronic μ3-Se and maintains the same number of clus- ter valance ...

  13. 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.

  14. 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...

  15. 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.

  16. 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

  17. Theoretical study of rock mass investigation efficiency

    International Nuclear Information System (INIS)

    Holmen, Johan G.; Outters, Nils

    2002-05-01

    The study concerns a mathematical modelling of a fractured rock mass and its investigations by use of theoretical boreholes and rock surfaces, with the purpose of analysing the efficiency (precision) of such investigations and determine the amount of investigations necessary to obtain reliable estimations of the structural-geological parameters of the studied rock mass. The study is not about estimating suitable sample sizes to be used in site investigations.The purpose of the study is to analyse the amount of information necessary for deriving estimates of the geological parameters studied, within defined confidence intervals and confidence level In other words, how the confidence in models of the rock mass (considering a selected number of parameters) will change with amount of information collected form boreholes and surfaces. The study is limited to a selected number of geometrical structural-geological parameters: Fracture orientation: mean direction and dispersion (Fisher Kappa and SRI). Different measures of fracture density (P10, P21 and P32). Fracture trace-length and strike distributions as seen on horizontal windows. A numerical Discrete Fracture Network (DFN) was used for representation of a fractured rock mass. The DFN-model was primarily based on the properties of an actual fracture network investigated at the Aespoe Hard Rock Laboratory. The rock mass studied (DFN-model) contained three different fracture sets with different orientations and fracture densities. The rock unit studied was statistically homogeneous. The study includes a limited sensitivity analysis of the properties of the DFN-model. The study is a theoretical and computer-based comparison between samples of fracture properties of a theoretical rock unit and the known true properties of the same unit. The samples are derived from numerically generated boreholes and surfaces that intersect the DFN-network. Two different boreholes are analysed; a vertical borehole and a borehole that is

  18. 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

  19. Theoretical studies on aerosol agglomeration processes

    Energy Technology Data Exchange (ETDEWEB)

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

    1998-12-31

    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

  20. Theoretical study of defect properties in metals

    International Nuclear Information System (INIS)

    Sindzingre, P.

    1987-01-01

    Several characteristic properties (formation and migration enthalpies and volumes, dipole tensors, effects on shear elastic constants) of several point defects (vacancy, divacancy, interstitial, di-interstitial) in different metals: f.c.c. metals (Al, Cu, Ag, Au), h.c.p. metals (Be, Mg, Zn, Cd, Na, Co, Ti, Zr), b.c.c. metals (Li, Na, K, Rb, Cs) have been calculated. The calculated properties are evaluated from static computations performed with pair potentials derived from pseudo-potential theory (for simple or noble metals) or deduced empirically. Results are compared with available experimental data with previous theoretical works. The first part of this work where we have studied point defects properties in f.c.c. metals lead us to suggest a more convincing interpretation of X-ray scattering and elastic relation measurements concerning interstitials in Al and Cu, and a new interpretation for X-ray scattering measurements concerning di-interstitials in Al. In the second part, devoted to h.c.p. metals we are brought to propose for each studied metal the interstitial configurations which yield the best agreement with experimental results. The third part, devoted to the study of point defects in alkalin b.c.c. metals lead us to interpret self-diffusion in these metals with the assumption of a simultaneous contribution of monovacancies, divacancies and interstitials [fr

  1. Theoretical and experimental studies of elementary physics

    International Nuclear Information System (INIS)

    Bodek, A.; Ferbel, T.; Melissinos, A.C.; Slattery, P.; Tipton, P.; Das, A.; Hagen, C.R.; Rajeev, S.G.; Okubo, S.; Orr, L.

    1993-01-01

    The various components of the high-energy physics research program at the University of Rochester are presented. (I)Fixed-target experimentation at FNAL includes studies of direct photon production by p and π on H, Be, and Cu, and hybrid mesons and other physics issues in Coulomb excitation at high energies. (II)The status of the GEM (Gammas, Electrons, and Muons) Experiment at the SSC is given. (III)The D-Zero experiment at FNAL is reviewed. (IV)Deep inelastic lepton--nucleon scattering experiments are summarized: electron scattering experiments at SLAC, FNAL neutrino quad triplet runs, FNAL neutrino sign selected experiments, and SDC cosmic ray test and test beam calibration. (V)Studies of nonlinear QED at SLAC concentrated on a study of QED at critical field strength in intense laser--high-energy electron collisions. (VI)Development work on the Collider Detector at Fermilab (CDF) emphasized the CDF silicon vertex detector, the end plug calorimeter, and the SDC tile/fiber calorimetry. (VII)The theoretical physics effort is sketched

  2. Theoretical and observational studies of stellar activity

    International Nuclear Information System (INIS)

    Schmitt, J.H.M.M.

    1984-01-01

    In the theoretical part of this thesis, doubly-diffusive MHD instabilities are studied as a means of breaking up a diffuse magnetic field at the bottom of the solar convection zone. The analysis is linear and local, and assumes short meridional wavelengths; the effects of rotation and diffusion of vorticity, magnetic fields and heat are included. Results show that the instability depends sensitively on the temperature stratification, but rather insensitively on the assumed magnetic field configuration; instability time scales considerably less than the solar cycle period can be easily obtained. In the observational part of the thesis, results are reported of a survey of the x-ray emission of stars with shallow connection zones to study the onset of convection and dynamo activity along the main sequence. Complications arising from stellar multiplicity are discussed extensively; it is demonstrated that binaries have statistically higher x-ray luminosities; and it is shown that physical parameters can only be deduced from single stars. It is further shown that the x-ray luminosities of stars with spectral type in the color range 0.1 less than or equal to B. V less than or equal to 0.5 increase rapidly, whereas stars with B. V approx. 0.0 appear to have no intrinsic x-ray emission at presently detectable levels

  3. Theoretical and experimental study of thermoacoustic engines

    Science.gov (United States)

    Raspet, Richard; Bass, Henry E.; Arnott, W. P.

    1992-12-01

    A three year study of thermoacoustic engines operating as prime movers and refrigerators was completed. The major thrust of this effort was the use and theoretical description of ceramic honeycomb structures as the active element in thermoacoustic engines. An air-filled demonstration prime mover was constructed and demonstrated at Acoustical Society of America and IEE meetings. A helium-filled test prime mover was designed and built an is being employed in studies of the threshold of oscillation as a function of temperature difference and pressure. In addition, acoustically based theories of the thermoacoustic engine have been developed and tested for a parallel plate stack at the Naval Postgraduate School and for a honeycomb stack at the University of Mississippi. Most of this work is described in detail in the attached publications. In this report we will give an overview of the research completed to date and its relationship to work performed at the Naval Postgraduate School and to future work at the University of Mississippi.

  4. 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.

  5. Theoretical Foundations of Study of Cartography

    Science.gov (United States)

    Talhofer, Václav; Hošková-Mayerová, Šárka

    2018-05-01

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

  6. Sibutramine characterization and solubility, a theoretical study

    Science.gov (United States)

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

    2013-04-01

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

  7. Theoretical studies of binaries in astrophysics

    Science.gov (United States)

    Dischler, Johann Sebastian

    This thesis introduces and summarizes four papers dealing with computer simulations of astrophysical processes involving binaries. The first part gives the rational and theoretical background to these papers. In paper I and II a statistical approach to studying eclipsing binaries is described. By using population synthesis models for binaries the probabilities for eclipses are calculated for different luminosity classes of binaries. These are compared with Hipparcos data and they agree well if one uses a standard input distribution for the orbit sizes. If one uses a random pairing model, where both companions are independently picked from an IMF, one finds too feclipsing binaries by an order of magnitude. In paper III we investigate a possible scenario for the origin of the stars observed close to the centre of our galaxy, called S stars. We propose that a cluster falls radially cowards the central black hole. The binaries within the cluster can then, if they have small impact parameters, be broken up by the black hole's tidal held and one of the components of the binary will be captured by the black hole. Paper IV investigates how the onset of mass transfer in eccentric binaries depends on the eccentricity. To do this we have developed a new two-phase SPH scheme where very light particles are at tire outer edge of our simulated star. This enables us to get a much better resolution of the very small mass that is transferred in close binaries. Our simulations show that the minimum required distance between the stars to have mass transfer decreases with the eccentricity.

  8. Computational and theoretical studies of globular proteins

    Science.gov (United States)

    Pagan, Daniel L.

    Protein crystallization is often achieved in experiment through a trial and error approach. To date, there exists a dearth of theoretical understanding of the initial conditions necessary to promote crystallization. While a better understanding of crystallization will help to create good crystals suitable for structure analysis, it will also allow us to prevent the onset of certain diseases. The core of this thesis is to model and, ultimately, understand the phase behavior of protein particles in solution. Toward this goal, we calculate the fluid-fluid coexistence curve in the vicinity of the metastable critical point of the modified Lennard-Jones potential, where it has been shown that nucleation is increased by many orders of magnitude. We use finite-size scaling techniques and grand canonical Monte Carlo simulation methods. This has allowed us to pinpoint the critical point and subcritical region with high accuracy in spite of the critical fluctuations that hinder sampling using other Monte Carlo techniques. We also attempt to model the phase behavior of the gamma-crystallins, mutations of which have been linked to genetic cataracts. The complete phase behavior of the square well potential at the ranges of attraction lambda = 1.15 and lambda = 1.25 is calculated and compared with that of the gammaII-crystallin. The role of solvent is also important in the crystallization process and affects the phase behavior of proteins in solution. We study a model that accounts for the contribution of the solvent free-energy to the free-energy of globular proteins. This model allows us to model phase behavior that includes solvent.

  9. Theoretical Studies of Nanoclusters (Briefing Charts)

    Science.gov (United States)

    2015-07-23

    nanoclusters. However, scanning transmission electron microscopy ( STEM ) measures show cluster inversion occurred to produce MgyCux(!) a) copper atoms b...methane (née CLL -1) as a potential explosive ingredient: a theoretical study”, Propellants, Explosives, Pyrotechnics 38, 9-13 (2013). Jesus Paulo L

  10. 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.

  11. Theoretical studies in elementary particle physics

    International Nuclear Information System (INIS)

    Collins, J.

    1994-01-01

    This is a report on research conducted at Penn State University under grant number DE-FG02-90ER-40577, from November 1992 to present. The author is a member of the CTEQ collaboration (Coordinated Theoretical and Experimental Project on Quantitative QCD). Some of the work in CTEQ is described in this report. Topics which the authors work has touched include: polarized hard scattering; hard diffraction; small x and perturbative pomeron physics; gauge-invariant operators; fundamental QCD; heavy quarks; instantons and deep inelastic scattering; non-perturbative corrections to τ decay

  12. Studies in theoretical high energy particle physics

    International Nuclear Information System (INIS)

    Aratyn, H.; Brekke, L.; Keung, Wai-Yee; Sukhatme, U.

    1993-01-01

    Theoretical work on the following topics is briefly summarized: symmetry structure of conformal affine Toda model and KP hierarchy; solitons in the affine Toda and conformal affine Toda models; classical r-matrices and Poisson bracket structures on infinite-dimensional groups; R-matrix formulation of KP hierarchies and their gauge equivalence; statistics of particles and solitons; charge quantization in the presence of an Alice string; knotting and linking of nonabelian flux; electric dipole moments; neutrino physics in gauge theories; CP violation in the high energy colliders; supersymmetric quantum mechanics; parton structure functions in nuclei; dual parton model. 38 refs

  13. Solar pond conception - experimental and theoretical studies

    Energy Technology Data Exchange (ETDEWEB)

    Kurt, Huseyin [Zonguldak Karaelmas Univ., Technical Education Faculty, Karabuk (Turkey); Halici, Fethi [Sakarya Univ., Mechanical Engineering Dept., Adapazari (Turkey); Binark, A. Korhan [Marmara Univ., Technical Education Faculty, Istanbul (Turkey)

    2000-07-01

    A one dimensional transient mathematical model for predicting the thermal performance of the salt gradient solar pond is developed and presented. In this paper, the natural solar ponds and different artificial solar pond systems found in the literature are introduced. Necessary modifications are made on the experimental stand located in Istanbul Technical University, the experimental stand is introduced and natural phenomena produced in the pond by the different solar pond variations under natural conditions are observed. In the theoretical work based on a one dimensional unsteady state heat conduction model with internal heat generation, the energy and mass balance equations for the upper convective zone, the non-convective zone and the lower convective zone, all of which form the solar pond, are written in terms of differential equations. These equations are solved analytically and numerically. The results obtained from the analysis are compared with the experimental results. The temperature and the concentration profiles are separately presented in the figures. (Author)

  14. Studies in Theoretical and Applied Statistics

    CERN Document Server

    Pratesi, Monica; Ruiz-Gazen, Anne

    2018-01-01

    This book includes a wide selection of the papers presented at the 48th Scientific Meeting of the Italian Statistical Society (SIS2016), held in Salerno on 8-10 June 2016. Covering a wide variety of topics ranging from modern data sources and survey design issues to measuring sustainable development, it provides a comprehensive overview of the current Italian scientific research in the fields of open data and big data in public administration and official statistics, survey sampling, ordinal and symbolic data, statistical models and methods for network data, time series forecasting, spatial analysis, environmental statistics, economic and financial data analysis, statistics in the education system, and sustainable development. Intended for researchers interested in theoretical and empirical issues, this volume provides interesting starting points for further research.

  15. Theoretical Semi-Empirical AM1 studies of Schiff Bases

    International Nuclear Information System (INIS)

    Arora, K.; Burman, K.

    2005-01-01

    The present communication reports the theoretical semi-empirical studies of schiff bases of 2-amino pyridine along with their comparison with their parent compounds. Theoretical studies reveal that it is the azomethine group, in the schiff bases under study, that acts as site for coordination to metals as it is reported by many coordination chemists. (author)

  16. 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

  17. 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.

  18. Theoretical studies of controlled fusion. Final report

    International Nuclear Information System (INIS)

    Krall, N.A.

    1986-01-01

    Transport in FRC was studied analytically and numerically. The physics considered included lower-hybrid-drift turbulence, rapid convection along closed magnetic field lines, nonadiabaticity, and large particle orbits. The study also extended conventional modeling procedures by developing nonlocal models of stability and transport and determined the relation between such models and the more widely used local models

  19. Theoretical studies of controlled fusion: Final report

    International Nuclear Information System (INIS)

    Krall, N.A.

    1987-01-01

    This report summarizes the results of a study of low frequency stability in the Field Reversed Configuration (FRC), with emphasis on the transport resulting from this stability behavior. 11 refs., 5 figs., 2 tabs

  20. 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

  1. 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…

  2. Theoretical and experimental studies of elementary particles

    International Nuclear Information System (INIS)

    Bodek, A.; Ferbel, T.; Melissinos, A.C.; Olsen, S.L.; Slattery, P.; Tipton, P.; Das, A.; Hagen, C.R.; Rajeev, S.G.; Okubo, S.

    1991-01-01

    This report discusses: Fixed target experimentation at Fermilab; the D-zero collider experiment at Fermilab; deep inelastic lepton nucleon scattering; non-accelerator experiments and non-linear QED; the AMY experiment at TRISTAN and other activities at KEK; the collider detector at Fermilab; laser switched linac; preparations for experiments at the SSC; search for massive stable particles; and the Advanced Study Institute on techniques and concepts of high energy physics

  3. Fragmentation of atomic clusters: A theoretical study

    International Nuclear Information System (INIS)

    Lopez, M.J.; Jellinek, J.

    1994-01-01

    Collisionless fragmentation of nonrotating model n-atom metal clusters (n=12, 13, and 14) is studied using isoergic molecular-dynamics simulations. Minimum-energy paths for fragmentation are mapped out as functions of the distance between the centers of mass of the fragments. These paths provide information on the fragmentation energies for the different fragmentation channels. Fragmentation patterns (distributions of the fragmentation channel probabilities) and global and channel-specific fragmentation rate constants are computed and analyzed as functions of the internal energy and of the size of the clusters. The trends derived from the dynamics are compared with those obtained using the RRK and TST statistical approaches. The dynamics of the fragmentation process is analyzed in terms of characteristic quantities such as the distance between the centers of mass of the fragments, their relative translational energy, and their interaction energy, all considered as functions of time

  4. A theoretical study of hydrodynamic cavitation.

    Science.gov (United States)

    Arrojo, S; Benito, Y

    2008-03-01

    The optimization of hydrodynamic cavitation as an AOP requires identifying the key parameters and studying their effects on the process. Specific simulations of hydrodynamic bubbles reveal that time scales play a major role on the process. Rarefaction/compression periods generate a number of opposing effects which have demonstrated to be quantitatively different from those found in ultrasonic cavitation. Hydrodynamic cavitation can be upscaled and offers an energy efficient way of generating cavitation. On the other hand, the large characteristic time scales hinder bubble collapse and generate a low number of cavitation cycles per unit time. By controlling the pressure pulse through a flexible cavitation chamber design these limitations can be partially compensated. The chemical processes promoted by this technique are also different from those found in ultrasonic cavitation. Properties such as volatility or hydrophobicity determine the potential applicability of HC and therefore have to be taken into account.

  5. Prompt radiation activation analysis, (1) Theoretical study

    International Nuclear Information System (INIS)

    EL Barouni, A. M.; Araddad, S. Y.; Mosbah, D. S.; Elfakhri, S. M.; Rateb, J. M.; Benghzail, M. A.

    2004-01-01

    The measurement of the prompt γ following neutron capture in the reaction has been extensively developed. In this method the gamma-ray intensity is depended only upon the radiative capture cross-section and not upon the half-life of the product nucleus. The prompt gamma-ray activation analysis method stems from the radiative capture process which results in the decay of the compound nucleus by the emission of characteristic gamma radiation, either as a single photon with kinetic energy equal to the excitation energy less the recoil energy or, more likely, by a cascade of two or more photons with the same energy. The equations and the computer program required to calculate the yield, the intensity and the K χ emission probability per disintegration, are given in this study.(author)

  6. Theoretical studies of controlled fusion: Final report

    International Nuclear Information System (INIS)

    Krall, N.A.

    1987-01-01

    This report summarizes the results of a study of low frequency stability in the Field Reversed Configuration (FRC), with emphasis on the transport resulting from this stability behavior. Anomalous transport plays an obvious role in the confinement physics of the Field Reversed Configuration. Other anomalies are also observed, including an apparent absence of MHD instability and, in some cases, of lower-hybrid-drift instability. In current FRC experiments at LANL and Spectra Technology, particle, energy, and magnetic flux loss are observed to differ from classical prediction, both in size and in scaling. Early models proposed to explain that transport properties were based on anomalous radial loss of plasma particles in the vicinity of the separatrix between closed and open field lines produced by lower-hybrid instabilities. Our present work has shown that low frequency drift waves were also unstable in FRC, and produce energy and flux loss consistent with observation. 11 refs., 5 figs., 2 tabs

  7. Theoretical study of fission dynamics with muons

    International Nuclear Information System (INIS)

    Oberacker, V.E.; Umar, A.S.; Bottcher, C.; Strayer, M.R.; Maruhn, J.A.; Frankfurt Univ.

    1992-01-01

    Following muon capture by actinide atoms, some of the inner shell muonic transitions proceed by inverse internal conversion, i.e. the excitation energy of the muonic atom is transferred to the nucleus. In particular, the muonic E2:(3d→1s) transition energy is close to the peak of the isoscalar giant quadrupole resonance in actinide nuclei which exhibits a large fission width. Prompt fission in the presence of a bound muon allows us to study the dynamics of large-amplitude collective motion. We solve the time-dependent Dirac equation for the muonic spinor wave function in the Coulomb field of the fissioning nucleus on a 3-dimensional lattice and demonstrate that the muon attachment probability to the light fission fragment is a measure of the nuclear energy dissipation between the outer fission barrier and the scission point

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. GLOBAL SOURCING: A THEORETICAL STUDY ON TURKEY

    Directory of Open Access Journals (Sweden)

    Aytac GOKMEN

    2010-07-01

    Full Text Available Global sourcing is to source from the global market for goods and services across national boundaries in order to take advantage of the global efficiencies in the delivery of a product or service. Such efficiencies are consists of low cost skilled labor, low cost raw materials and other economic factors like tax breaks and deductions as well as low trade tariffs. When we assess the case regarding to Turkey, global sourcing is an effective device for some firms. The domestic firms in Turkey at various industries are inclined to global source finished or intermediate goods from the world markets, finish the production process in Turkey and export. Eventually, on the one hand the export volume of Turkey increases, but on the other hand the import of a considerable volume of finished or intermediate goods bring about a negative trade balance and loss of jobs in Turkey. Therefore, the objective of this study is to assess the concept of global sourcing transactions on Turkey resting on comprehensive publications.

  13. Theoretical studies of solar pumped lasers

    Science.gov (United States)

    Harries, Wynford L.

    1990-01-01

    One concept for collecting solar energy is to use large solar collectors and then use lasers as energy converters whose output beams act as transmission lines to deliver the energy to a destination. The efficiency of the process would be improved if the conversion could be done directly using solar pumped lasers, and the possibility of making such lasers is studied. There are many applications for such lasers, and these are examined. By including the applications first, the requirements for the lasers will be more evident. They are especially applicable to the Space program, and include cases where no other methods of delivering power seem possible. Using the lasers for conveying information and surveillance is also discussed. Many difficulties confront the designer of an efficient system for power conversion. These involve the nature of the solar spectrum, the method of absorbing the energy, the transfer of power into laser beams, and finally, the far field patterns of the beams. The requirements of the lasers are discussed. Specific laser configurations are discussed. The thrust is into gas laser systems, because for space applications, the laser could be large, and also the medium would be uniform and not subject to thermal stresses. Dye and solid lasers are treated briefly. For gas lasers, a chart of the various possibilities is shown, and the various families of gas lasers divided according to the mechanisms of absorbing solar radiation and of lasing. Several specific models are analyzed and evaluated. Overall conclusions for the program are summarized, and the performances of the lasers related to the requirements of various applications.

  14. Theoretical studies of Anderson impurity models

    International Nuclear Information System (INIS)

    Glossop, M.T.

    2000-01-01

    A Local Moment Approach (LMA) is developed for single-particle excitations of a symmetric single impurity Anderson model (SIAM) with a soft-gap hybridization vanishing at the Fermi level, Δ I ∝ vertical bar W vertical bar r with r > 0, and for the generic asymmetric case of the 'normal' (r = 0) SIAM. In all cases we work within a two-self-energy description with local moments introduced explicitly from the outset, and in which single-particle excitations are coupled dynamically to low-energy transverse spin fluctuations. For the soft-gap symmetric SIAM, the resultant theory is applicable on all energy scales, and captures both the spin-fluctuation regime of strong coupling (large-U), as well as the weak coupling regime where it is perturbatively exact for those r-domains in which perturbation theory in U is non-singular. While the primary emphasis is on single-particle dynamics, the quantum phase transition between strong coupling (SC) and local moment (LM) phases can also be addressed directly; for the spin-fluctuation regime in particular a number of asymptotically exact results are thereby obtained, notably for the behaviour of the critical U c (r) separating SC/LM states and the Kondo scale w m (r) characteristic of the SC phase. Results for both single-particle spectra and SG/LM phase boundaries are found to agree well with recent numerical renormalization group (NRG) studies; and a number of further testable predictions are made. Single-particle spectra are examined systematically for both SC and LM states; in particular, for all 0 ≤ r 0 SC phase which, in agreement with conclusions drawn from recent NRG work, may be viewed as a non-trivial but natural generalization of Fermi liquid physics. We also reinvestigate the problem via the NRG in light of the predictions arising from the LMA: all are borne out and excellent agreement is found. For the asymmetric single impurity Anderson model (ASIAM) we establish general conditions which must be satisfied

  15. 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.

  16. Experimental and theoretical studies of bombardment induced surface morphology changes

    International Nuclear Information System (INIS)

    Carter, G.; Nobes, M.J.; Williams, J.S.

    1980-01-01

    In this review results of experimental and theoretical studies of solid surface morphology changes due to ion bombardment are discussed. An attempt is undertaken to classify the observed specific features of a structure, generated by ion bombardment [ru

  17. 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.

  18. Theoretical study of nuclear physics with strangeness at Nankai University

    International Nuclear Information System (INIS)

    Ning Pingzhi

    2007-01-01

    Theoretical study of nuclear physics with strangeness from the nuclear physics group at Nankai university is briefly introduced. Theoretical calculations on hyperon mean free paths in nuclear medium have been done. The other 4 topics in the area of strangeness nuclear physics are the effect of different baryon impurities in nucleus, the heavy flavored baryon hypernuclei, the eta-mesons in nuclear matter and the properties of kaonic nuclei. (authors)

  19. 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,…

  20. 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

  1. 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.

  2. Theoretical nuclear reaction and structure studies using hyperons and photons

    International Nuclear Information System (INIS)

    Cotanch, S.R.

    1991-01-01

    This report details research progress and results obtained during the 12 month period from January 1991 through 31 December 1991. The research project, entitled ''Theoretical Nuclear Reaction and Structure Studies Using Hyperons and Photons,'' is supported by grant DE-FG05-88ER40461 between North Carolina State University and the United States Department of Energy. In compliance with grant requirements the Principal Investigator, Professor Stephen R. Cotanch, has conducted a research program addressing theoretical investigations of reactions involving hyperons and photons. The new, significant research results are briefly summarized in the following sections

  3. Theoretical studies in nuclear reactions and nuclear structure

    International Nuclear Information System (INIS)

    Wallace, S.J.

    1991-05-01

    This report discusses topics in the following areas: Hadronic structure; hadrons in nuclei; hot hadronic matter; relativistic nuclear physics and NN interaction; leptonic emissions from high-Z heavy ion collisions; theoretical studies of heavy ion dynamics; nuclear pre-equilibrium reactions; classical chaotic dynamics and nuclear structure; and, theory of nuclear fission

  4. A theoretical study of absorption equilibria in silicon CVD

    NARCIS (Netherlands)

    Gardeniers, Johannes G.E.; Giling, L.J.; de Jong, F.; van der Eerden, J.P.

    1990-01-01

    As part of a theoretical study of adsorption processes in the chemical vapour deposition of silicon, thermochemical data are derived for the adsorption of Si-H species on the Si(111) and the dimer-reconstructed Si(001)-(2 x 1) surfaces. Essential contributions to the heats of adsorption appear to be

  5. Theoretical studies of transition metal complexes with nitriles and isocyanides

    International Nuclear Information System (INIS)

    Kuznetsov, Maksim L

    2002-01-01

    Theoretical studies of transition metal complexes with nitriles and isocyanides are reviewed. The electronic structures and the nature of coordination bonds in these complexes are discussed. The correlation between the electronic structures of transition metal complexes with nitriles and isocyanides and their structural properties, spectroscopic characteristics, and reactivities are considered. The bibliography includes 121 references.

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

    Indian Academy of Sciences (India)

    with Au3 (Pakiari and Jamshidi 2007) and interaction of. ∗. 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 ...

  7. 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 ...

  8. Theoretical study of n-alkane adsorption on metal surfaces

    DEFF Research Database (Denmark)

    Morikawa, Yoshitada; Ishii, Hisao; Seki, Kazuhiko

    2004-01-01

    The interaction between n-alkane and metal surfaces has been studied by means of density-functional theoretical calculations within a generalized gradient approximation (GGA). We demonstrate that although the GGA cannot reproduce the physisorption energy well, our calculations can reproduce the e...

  9. Theoretical Studies on Photoionization Cross Sections of Solid Gold

    International Nuclear Information System (INIS)

    Ma Xiaoguang; Sun Weiguo; Cheng Yansong

    2005-01-01

    Accurate expression for photoabsorption (photoionization) cross sections of high density system proposed recently is used to study the photoionization of solid gold. The results show that the present theoretical photoionization cross sections have good agreement both in structure and in magnitude with the experimental results of gold crystal. The studies also indicate that both the real part ε' and the imaginary part ε'' of the complex dielectric constant ε, and the dielectric influence function of a nonideal system have rich structures in low energy side with a range about 50 eV, and suggest that the influence of particle interactions of surrounding particles with the photoionized particle on the photoionization cross sections can be easily investigated using the dielectric influence function. The electron overlap effects are suggested to be implemented in the future studies to improve the accuracy of theoretical photoionization cross sections of a solid system.

  10. Charging/discharging processes in nanocrystaline MOS structures - Theoretical study

    International Nuclear Information System (INIS)

    Tanous, D; Mazurak, A; Majkusiak, B

    2016-01-01

    We present the study of impact of some parameters of the metal-insulator-semiconductor structure with nanocrystals embedded in the insulator layer on the current-voltage and capacitance-voltage characteristics with the bias voltage ramp rate as a parameter. The developed model is used as a tool for theoretical understanding the physics behind charging and discharging processes in the considered structures. (paper)

  11. Theoretical studies of fusion physics. Volume I. Summary. Final report

    International Nuclear Information System (INIS)

    1983-01-01

    Theoretical studies were performed on each of the following topics: (1) absorption of waves near the cyclotron frequency by relativistic electrons in EBT, (2) power balance in a stable, adiabatic hot electron annulus, (3) whistler instability in a relativistic electron annulus, (4) adiabatic limits on electron temperature in the EBT annulus, and (5) summary of a model of the EBT ring heating/loss process

  12. A theoretical and experimental study of microshield circuits

    Science.gov (United States)

    Dib, Nihad I.; Drayton, Rhonda F.; Katehi, Linda P. B.

    1993-05-01

    The novel type of monolithic planar transmission line presently studied theoretically and experimentally operates without via-holes or ground-equalizing air bridges; it also radiates less than conventional coplanar waveguides and furnishes a wide range of impedances in virtue of its many design parameters. The space-domain integral equation method is used to analyze several discontinuities of the proposed line. It is shown that the proposed line discontinuities radiate less than the corresponding coplanar waveguide cases.

  13. Theoretical study on the first kind of density wave instabilities

    Energy Technology Data Exchange (ETDEWEB)

    Zuying, Gao; Jincai, Li; Baocheng, Xu; Zuoyi, Zhang; Cheng, Gao [Institute of Nuclear Energy and Technology, Tsingua Univ., Beijing (China)

    1997-09-01

    The present paper summarizes the theoretical studies carried out by INET (Institute of Nuclear Energy Technology) of Tsinghua University on the first kind of density wave instabilities (DWIs) of natural circulation systems. The analysis methods of DWI and mathematical models of drift flux are presented. Based on the general excess entropy production criterion of non-equilibrium thermodynamics, an energy principle of DWI is established. (author). 10 refs, 16 figs.

  14. The pressure distribution for biharmonic transmitting array: theoretical study

    Science.gov (United States)

    Baranowska, A.

    2005-03-01

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

  15. THEORETICAL AND EXPERIMENTAL STUDY OF STRUCTURES SUBJECTED TO EARTHQUAKES

    Energy Technology Data Exchange (ETDEWEB)

    Soubirou, A.

    1967-12-31

    The object of the study was the investigation of the behaviour of structures subject to earthquakes. After .describing and analysing seismic movements, useful concepts for earthquake-proofing structures are lintroduced. Then, the dynamic behaviour of systems with n degrees of freedom was studied in order to evolve the theoretical computation of seismic behaviour, a typical application being reticulated structures. The next stage was showing the computational procedure for seismic spectra and the natural frequencies of buildings, an attempt being made to define earthquake-proofing criteria for a special type of reinforced-concrete construction. . The last matter dealt with is elastoplastic behaviour of structures, a study of increasingly growing importance.

  16. Theoretical studies on core-level spectra of solids

    International Nuclear Information System (INIS)

    Kotani, Akio

    1995-01-01

    I present a review on theoretical studies of core-level spectra (CLS) in solids. In CLS, the dynamical response of outer electrons to a core hole is reflected through the screening of core hole potential. Impurity Anderson model (IAM) or cluster model is successfully applied to the analysis of X-ray photoemission spectra (XPS) and X-ray absorption spectra (XAS) in f and d electron systems, where the f and d electron states are hybridized with the other valence or conduction electron states. The effect of the core-hole potential in the final state of XPS and XAS plays an important role, as well as the solid state hybridization and intra-atomic multiplet coupling effects. As typical examples, the calculated results for XPS of rare-earth compounds and transition metal compounds are shown, and some discussions are given. As a subject of remarkable progress with high brightness synchrotron radiation sources, I discuss some theoretical aspects of X-ray emission spectra (XES) and their resonant enhancement at the X-ray absorption threshold. Some experimental data and their theoretical analysis are also given. (author)

  17. 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.)

  18. Micro sociological study of family relationships: heuristic potential theoretical principles

    Directory of Open Access Journals (Sweden)

    O. P. Zolotnyik

    2015-03-01

    Full Text Available This article is devoted to demonstrate the heuristic potential of theoretical principles by microsoсiological analysis of one of the indicators of family – family relations. Theoretical analysis of the interaction experience is quite large, but there is the question about it’s possibility to describe the specifics of that relationship that arise in family interaction. The study of family relationships requires an integrated approach to the comprehension of many related components: system of spouses value orientations, family life cycle, socio­economic living conditions of couple. However, the accentuation exactly on action­behavioral aspect allows to make assumptions about correlations between: success of family interaction and microclimate in the family; satisfaction level of interpersonal interaction and overall satisfaction with marriage, familiarity of family interaction and density of childbearing, and so on. The presentation of microsoсiological theoretical achievements will be carried out of sociological schools, orientations and their members that are the most popular references in this area. this paper will presents the theory of exchange, supporters of symbolic interactionism, dramatic and etnometodological approach and family systems theory.

  19. Experimental studies of caesium iodide aerosol condensation: theoretical interpretation

    International Nuclear Information System (INIS)

    Beard, A.M.; Benson, C.G.; Horton, K.D.; Buckle, E.R.

    1990-07-01

    Caesium iodide is predicted to be a significant source of fission product aerosols during the course of a severe accident in a pressurised water reactor (PWR). The nucleation and growth of caesium iodide aerosols have been studied using a plume chamber and the results compared with theoretical values calculated using the approach developed by Buckle for aerosol nucleation. The morphology of the particles was studied using scanning electron microscopy (SEM) and transmission optical microscopy (TOM), whilst the particle size distributions were determined from differential mobility (DMPS) and aerodynamic (APS) measurements. (author)

  20. 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...... 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....

  1. Theoretical and experimental study of fenofibrate and simvastatin

    Science.gov (United States)

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

    2017-12-01

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

  2. 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)

  3. 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.

  4. Theoretical study on perylene derivatives as fluorescent sensors for amines

    Science.gov (United States)

    Lathiotakis, Nektarios N.; Kerkines, Ioannis S. K.; Theodorakopoulos, Giannoula; Petsalakis, Ioannis D.

    2018-01-01

    A theoretical study is presented on perylene diimide (PDI) and perylene monoimide (PMI) and their action as sensors of amines in solution. Density functional theory (DFT) and Time dependent DFT (TDDFT) calculations are carried out on complexes of PDI and PMI with aniline in THF solution. The optimized geometries for the complexes have aniline lying parallel above the perylene at 3.15 Å and with binding energy of 0.53 eV in the ground state. The results on the excited states are consistent with a photoinduced electron transfer (PET) mechanism. The effective aniline-perylene distance resulting from a Mulliken's approach is 3.61 Å.

  5. Experimental and theoretical studies of manganite and magnetite compounds

    International Nuclear Information System (INIS)

    Srinitiwarawong, Chatchai

    2002-01-01

    In the recent years interest in the transition oxide compounds has renewed among researchers in the field of condensed matter physics. This thesis presents the studies of the two families of the transition oxides, the manganite and magnetite compounds. Manganite has regained the interest since the discovery of the large magnetoresistance around its Curie temperature in 1990s. Magnetite on the other hand is the oldest magnetic material known to man however some of its physical properties are still controversial. The experimental works address some basic properties of these compounds when fabricated in the form of thin films. These include the resistivity measurements and magnetic measurements as well as the Hall effect. The various models of transport mechanism have been compared. The magnetic field and the temperature dependence of magnetoresistance have also been studied. Simple devices such as an artificial grain boundary and bilayers thin film have been investigated. The second part of this thesis concentrates on the theoretical aspects of the fundamental physics behind these two compounds. The problem of electrons tunnelling between the magnetite electrodes has been addressed taking into account the surface effect with distortion. The last chapter presents a theoretical study of the spinless-Hubbard model which is the simplest approximation of the conduction electrons in magnetite and manganite. The results are obtained from the Hartree-Fock and the Hubbard-I approximations as well as the exact diagonalisation method. (author)

  6. Theoretical study of near-threshold electron-molecule scattering

    International Nuclear Information System (INIS)

    Morrison, M.A.

    1989-01-01

    We have been engaged in carrying out a foundation study on problems pertaining to near-threshold nuclear excitations in e-H 2 scattering. The primary goals of this study are: to investigate the severity and nature of the anticipated breakdown of the adiabatic-nuclei (AN) approximation, first for rotation only (in the rigid-rotator approximation), and then for vibration; to determine a data base of accurate ab initio cross sections for this important system; to implement and test accurate, computationally-tractable model potentials for exchange and polarization effects; and to begin the exploration of alternative scattering theories for near-threshold collisions. This study has provided a well-defined theoretical context for our future investigations. Second, it has enabled us to identify and quantify several serious problems in the theory of near-threshold electron-molecule scattering that demand attention. And finally, it has led to the development of some of the theoretical and computational apparatus that will form the foundation of future work. In this report, we shall review our progress to date, emphasizing work completed during the current contract year. 17 refs., 5 figs., 1 tab

  7. Strong correlation effects in theoretical STM studies of magnetic adatoms

    Science.gov (United States)

    Dang, Hung T.; dos Santos Dias, Manuel; Liebsch, Ansgar; Lounis, Samir

    2016-03-01

    We present a theoretical study for the scanning tunneling microscopy (STM) spectra of surface-supported magnetic nanostructures, incorporating strong correlation effects. As concrete examples, we study Co and Mn adatoms on the Cu(111) surface, which are expected to represent the opposite limits of Kondo physics and local moment behavior, using a combination of density functional theory and both quantum Monte Carlo and exact diagonalization impurity solvers. We examine in detail the effects of temperature T , correlation strength U , and impurity d electron occupancy Nd on the local density of states. We also study the effective coherence energy scale, i.e., the Kondo temperature TK, which can be extracted from the STM spectra. Theoretical STM spectra are computed as a function of STM tip position relative to each adatom. Because of the multiorbital nature of the adatoms, the STM spectra are shown to consist of a complicated superposition of orbital contributions, with different orbital symmetries, self-energies, and Kondo temperatures. For a Mn adatom, which is close to half-filling, the STM spectra are featureless near the Fermi level. On the other hand, the quasiparticle peak for a Co adatom gives rise to strongly position-dependent Fano line shapes.

  8. Theoretical study of the ionization of B2H5

    International Nuclear Information System (INIS)

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

    1989-01-01

    Ab initio molecular orbital calculations at the G1 level of theory have been carried out on neutral B 2 H 5 radical, doubly bridged B 2 H + 5 cation, and the first triplet excited state of B 2 H + 5 . Singly bridged B 2 H 5 is 4.0 kcal/mol (without zero-point energies) more stable than doubly bridged B 2 H 5 . Based on this work and previous theoretical work on triply bridged B 2 H + 5 , ionization potentials (vertical and adiabatic) are determined for B 2 H 5 . The adiabatic ionization potentials of the two B 2 H 5 structures are 6.94 eV (singly bridged) and 7.53 eV (doubly bridged). A very large difference is found between the vertical and adiabatic ionization potentials (3.37 eV) of the singly bridged B 2 H 5 structure. The first triplet state of B 2 H + 5 is found to be 4.55 eV higher in energy than the lowest energy B 2 H + 5 cation (triply bridged). The results of this theoretical study support the interpretation of Ruscic, Schwarz, and Berkowitz of their recent photoionization measurements on B 2 H 5

  9. Theoretical Studies of Strongly Interacting Fine Particle Systems

    Science.gov (United States)

    Fearon, Michael

    Available from UMI in association with The British Library. A theoretical analysis of the time dependent behaviour of a system of fine magnetic particles as a function of applied field and temperature was carried out. The model used was based on a theory assuming Neel relaxation with a distribution of particle sizes. This theory predicted a linear variation of S_{max} with temperature and a finite intercept, which is not reflected by experimental observations. The remanence curves of strongly interacting fine-particle systems were also investigated theoretically. It was shown that the Henkel plot of the dc demagnetisation remanence vs the isothermal remanence is a useful representation of interactions. The form of the plot was found to be a reflection of the magnetic and physical microstructure of the material, which is consistent with experimental data. The relationship between the Henkel plot and the noise of a particulate recording medium, another property dependent on the microstructure, is also considered. The Interaction Field Factor (IFF), a single parameter characterising the non-linearity of the Henkel plot, is investigated. These results are consistent with a previous experimental study. Finally the results of the noise power spectral density for erased and saturated recording media are presented, so that characterisation of interparticle interactions may be carried out with greater accuracy.

  10. 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.

  11. The theoretical study of the optical klystron free electron laser

    International Nuclear Information System (INIS)

    Yang Zhenhua

    2001-01-01

    The work of the theoretical study and numerical simulation of optical klystron free electron laser is supported by National 863 Research Development Program and National Science Foundation of China. The object of studying UV band free electron laser (FEL) is to understand the physical law of optical klystron FEL and to gain experience for design. A three-dimensional code OPFEL are made and it is approved that the code is correct completely. The magnetic field of the optical klystron, the energy modulation of the electron beam, the density modulation of the electron beam, spontaneous emission of the electron beam in optical klystron, the harmonic super-radiation of the electron beam, and the effects of the undulator magnetic field error on modulation of the electron beam energy are simulated. These results are useful for the future experiments

  12. A Combined Theoretical and Experimental Study for Silver Electroplating

    Science.gov (United States)

    Liu, Anmin; Ren, Xuefeng; An, Maozhong; Zhang, Jinqiu; Yang, Peixia; Wang, Bo; Zhu, Yongming; Wang, Chong

    2014-01-01

    A novel method combined theoretical and experimental study for environmental friendly silver electroplating was introduced. Quantum chemical calculations and molecular dynamic (MD) simulations were employed for predicting the behaviour and function of the complexing agents. Electronic properties, orbital information, and single point energies of the 5,5-dimethylhydantoin (DMH), nicotinic acid (NA), as well as their silver(I)-complexes were provided by quantum chemical calculations based on density functional theory (DFT). Adsorption behaviors of the agents on copper and silver surfaces were investigated using MD simulations. Basing on the data of quantum chemical calculations and MD simulations, we believed that DMH and NA could be the promising complexing agents for silver electroplating. The experimental results, including of electrochemical measurement and silver electroplating, further confirmed the above prediction. This efficient and versatile method thus opens a new window to study or design complexing agents for generalized metal electroplating and will vigorously promote the level of this research region.

  13. Theoretical study of liquid droplet dispersion in a venturi scrubber.

    Science.gov (United States)

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

    1995-03-01

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

  14. A Combined Theoretical and Experimental Study for Silver Electroplating

    Science.gov (United States)

    Liu, Anmin; Ren, Xuefeng; An, Maozhong; Zhang, Jinqiu; Yang, Peixia; Wang, Bo; Zhu, Yongming; Wang, Chong

    2014-01-01

    A novel method combined theoretical and experimental study for environmental friendly silver electroplating was introduced. Quantum chemical calculations and molecular dynamic (MD) simulations were employed for predicting the behaviour and function of the complexing agents. Electronic properties, orbital information, and single point energies of the 5,5-dimethylhydantoin (DMH), nicotinic acid (NA), as well as their silver(I)-complexes were provided by quantum chemical calculations based on density functional theory (DFT). Adsorption behaviors of the agents on copper and silver surfaces were investigated using MD simulations. Basing on the data of quantum chemical calculations and MD simulations, we believed that DMH and NA could be the promising complexing agents for silver electroplating. The experimental results, including of electrochemical measurement and silver electroplating, further confirmed the above prediction. This efficient and versatile method thus opens a new window to study or design complexing agents for generalized metal electroplating and will vigorously promote the level of this research region. PMID:24452389

  15. Optical and theoretical studies of giant clouds in spiral galaxies

    International Nuclear Information System (INIS)

    Elmegreen, B.G.; Elmegreen, D.M.

    1980-01-01

    An optical study of four spiral galaxies, combined with radiative transfer models for transmitted and scattered light, has led to a determination of the opacities and masses of numerous dark patches and dust lanes that outline spiral structure. The observed compression factors for the spiral-like dust lanes are in accord with expectations from the theory of gas flow in spiral density waves. Several low density (10 2 cm -3 ) clouds containing 10 6 to 10 7 solar masses were also studied. These results are discussed in terms of recent theoretical models of cloud and star formation in spiral galaxies. The long-term evolution of giant molecular clouds is shown to have important consequences for the positions and ages of star formation sites in spiral arms. (Auth.)

  16. Theoretical study of excitonic complexes in semiconductors quantum wells

    International Nuclear Information System (INIS)

    Dacal, Luis Carlos Ogando

    2001-08-01

    A physical system where indistinguishable particles interact with each other creates the possibility of studying correlation and exchange effect. The simplest system is that one with only two indistinguishable particles. In condensed matter physics, these complexes are represented by charged excitons, donors and acceptors. In quantum wells, the valence band is not parabolic, therefore, the negatively charged excitons and donors are theoretically described in a simpler way. Despite the fact that the stability of charged excitons (trions) is known since the late 50s, the first experimental observation occurred only at the early 90s in quantum well samples, where their binding energies are one order of magnitude larger due to the one dimensional carriers confinement. After this, these complexes became the subject of an intense research because the intrinsic screening of electrical interactions in semiconductor materials allows that magnetic fields that are usual in laboratories have strong effects on the trion binding energy. Another rich possibility is the study of trions as an intermediate state between the neutral exciton and the Fermi edge singularity when the excess of doping carriers is increased. In this thesis, we present a theoretical study of charged excitons and negatively charged donors in GaAs/Al 0.3 Ga 0.7 As quantum wells considering the effects of external electric and magnetic fields. We use a simple, accurate and physically clear method to describe these systems in contrast with the few and complex treatments s available in the literature. Our results show that the QW interface defects have an important role in the trion dynamics. This is in agreement with some experimental works, but it disagrees with other ones. (author)

  17. 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.

  18. 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.

  19. 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...

  20. A theoretical-experimental study of backup bearings

    DEFF Research Database (Denmark)

    Lampe Linhares da Fonseca, Cesar Augusto

    of two types of backup bearings, which are investigated experimentally and theoretically. The first type is a conventional ball bearing commonly used in industrial applications. The second is an unconventional bearing that, which contains pins inside the clearance for the rotor to impact on. The main...... both types of bearings for further investigation. Also, a full failure of the control and a rotor drop on the ball bearing as backup bearing is investigated by removing the magnetic forces. The nonlinear features of the dynamics of the rotor are assessed for different levels of unbalance. It has been...... radial forces. Remaining in this condition, it may lead to permanent damage or total failure of the machine. This is why the backup bearing design has to be carefully planned and investigated as to whether it helps to protect the integrity of the machine. This PhD thesis provides a comprehensive study...

  1. Electrochemistry of chlorogenic acid: experimental and theoretical studies

    Energy Technology Data Exchange (ETDEWEB)

    Namazian, Mansoor [Department of Chemistry, Yazd University, P.O. Box 89195-741, Yazd (Iran, Islamic Republic of)]. E-mail: namazian@yazduni.ac.ir; Zare, Hamid R. [Department of Chemistry, Yazd University, P.O. Box 89195-741, Yazd (Iran, Islamic Republic of)

    2005-08-10

    Cyclic voltammetry, chronoamperometry and rotating disk electrode voltammetry as well as quantum chemical methods, are used for electrochemical study of chlorogenic acid, as an important biological molecule. The standard formal potential, diffusion coefficient, and heterogeneous electron transfer rate constant of chlorogenic acid in aqueous solution are investigated. Acidic dissociation constant of chlorogenic acid is also obtained. Quantum mechanical calculations on oxidation of chlorogenic acid in aqueous solution, using density functional theory are presented. The change of Gibbs free energy and entropy of oxidation of chlorogenic acid are calculated using thermochemistry calculations. The calculations in aqueous solution are carried out with the use of polarizable continuum solvation method. Theoretical standard electrode potential of chlorogenic acid is achieved to be 0.580 V versus standard calomel electrode (SCE) which is in agreement with the experimental value of 0.617 V obtained experimentally in this work. The difference is consistent with the values we previously reported for other quinone derivatives.

  2. 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.

  3. Theoretical study of asymmetric super-rotors: Alignment and orientation

    Science.gov (United States)

    Omiste, Juan J.

    2018-02-01

    We report a theoretical study of the optical centrifuge acceleration of an asymmetric top molecule interacting with an electric static field by solving the time-dependent Schrödinger equation in the rigid rotor approximation. A detailed analysis of the mixing of the angular momentum in both the molecular and the laboratory fixed frames allows us to deepen the understanding of the main features of the acceleration process, for instance, the effective angular frequency of the molecule at the end of the pulse. For the case of the SO2 molecular super-rotor, we show numerically that it rotates around one internal axis and that its dynamics is confined to the plane defined by the polarization axis of the laser, in agreement with experimental findings. Furthermore, we consider the orientation patterns induced by the dc field, showing the characteristics of their structure as a function of the strength of the static field and the initial configuration of the fields.

  4. Experimental and theoretical studies of buoyant-thermo capillary flow

    International Nuclear Information System (INIS)

    Favre, E.; Blumenfeld, L.; Soubbaramayer

    1996-01-01

    In the AVLIS process, uranium metal is evaporated using a high power electron gun. We have prior discussed the power balance equation in the electron beam evaporation process and pointed out, among the loss terms, the importance of the power loss due to the convective flow in the molten pool driven by buoyancy and thermo capillarity. An empirical formula has been derived from model experiments with cerium, to estimate the latter power loss and that formula can be used practically in engineering calculations. In order to complete the empirical approach, a more fundamental research program of theoretical and experimental studies have been carried out in Cea-France, with the objective of understanding the basic phenomena (heat transport, flow instabilities, turbulence, etc.) occurring in a convective flow in a liquid layer locally heated on its free surface

  5. Theoretical and experimental study of a thruster discharging a weight

    Science.gov (United States)

    Michaels, Dan; Gany, Alon

    2014-06-01

    An innovative concept for a rocket type thruster that can be beneficial for spacecraft trajectory corrections and station keeping was investigated both experimentally and theoretically. It may also be useful for divert and attitude control systems (DACS). The thruster is based on a combustion chamber discharging a weight through an exhaust tube. Calculations with granular double-base propellant and a solid ejected weight reveal that a specific impulse based on the propellant mass of well above 400 s can be obtained. An experimental thruster was built in order to demonstrate the new idea and validate the model. The thruster impulse was measured both directly with a load cell and indirectly by using a pressure transducer and high speed photography of the weight as it exits the tube, with both ways producing very similar total impulse measurement. The good correspondence between the computations and the measured data validates the model as a useful tool for studying and designing such a thruster.

  6. Phosphonic drugs: Experimental and theoretical spectroscopic studies of fosfomycin

    Science.gov (United States)

    Chruszcz-Lipska, Katarzyna; Zborowski, Krzysztof K.; Podstawka-Proniewicz, Edyta; Liu, Shaoxuan; Xu, Yizhuang; Proniewicz, Leonard M.

    2011-02-01

    pH and time-dependant changes of fosfomycin molecular structure in an aqueous solution are studied by Raman, NMR, and generalized 2D correlation spectroscopies. Interpretation of the experimental spectra is based on the assumption of formation of different species running on applied physicochemical conditions. Geometries of all possible structures were entirely optimized with the 6-311++G(2df,p) basis set at the B3LYP theoretical level using procedures implemented in the Gaussian '03 set of programs. Harmonic frequency calculations verified the nature of the studied structures and allowed to simulate obtained Raman spectra. The theoretical NMR shielding was calculated using the GIAO method at the same computational level. In addition, in some cases PCM model was used to monitor the influence of water molecules on the NMR spectra. It is shown that in the pH range of 1-2 of fosfomycin aqueous solution oxirane ring is open sequent to nucleophilic attack and forms 1,2-dihydroxyphosphonic acid with small content of its monodeprotonated species. On the other hand, in pH 7 and higher it appears either as 1,2-epoxypropylphosphonic or 1,2-dihydroxyphosphonic dianion depending upon whether hydrolysis took place or not. It is also discussed that Raman marker bands originating from the individual species of fosfomycin can be used to detect and/or to monitor this antibiotic in an aqueous medium (for example urine samples). Hence, depending upon the structure found in urine one can tell about metabolic processes of this antibiotic in the body.

  7. Theoretical study on the photoionization of metanal and fluoromethane

    International Nuclear Information System (INIS)

    Tanaka, Helder Kenji; Silveira, Tiago Rodrigues; Nascimento, Edmar Moraes do

    2011-01-01

    Full text. The photoionization study of biological interest molecules has increased last few years due to the basic interest in the fundamental nature of electronic structures and scattering molecular processes. It was considered to this study hypothesis in that simple molecules would give birth to more complex molecules through photochemical reactions induced by interstellar radiation. This paper shows a theoretical study over photoionization of the valence shells of some biological interest molecules. Cross sections and parameters of asymmetry are set due to ab initio, using the continued fractions method to determine the scattering matrix and wave functions of the continuum. Results will be presented to the valence shell photoionization of formaldehyde (CH 2 O) and fluoromethane (CH 3 F). This work is part of a larger project to study of biological interest molecules, motivated by the hypothesis that based on these simple molecules, physicochemical processes may have given origin to more complex molecules responsible for the production of terrestrial life. The formamide, for example, has been subject of interest between researchers as a possible material from which can be created RNA bases. In this case has been studied the production of guanine from the formamide heated while irradiated by ultraviolet radiation

  8. Theoretical Studies of Elementary Hydrocarbon Species and Their Reactions

    Energy Technology Data Exchange (ETDEWEB)

    Allen, Wesley D. [University of Georgia, Department of Chemistry and Center for Computational Quantum Chemistry; Schaefer, Henry F. [University of Georgia, Center for Computational Quantum Chemistry

    2018-04-08

    The research program supported by this DOE grant carried out both methodological development and computational applications of first-principles theoretical chemistry based on quantum mechanical wavefunctions, as directed toward understanding and harnessing the fundamental chemical physics of combustion. To build and refine the world’s database of thermochemistry, spectroscopy, and chemical kinetics, predictive and definitive computational methods are needed that push the envelope of modern electronic structure theory. The application of such methods has been made to gain comprehensive knowledge of the paradigmatic reaction networks by which the n- and i-propyl, t-butyl, and n-butyl radicals are oxidized by O2. Numerous ROO and QOOH intermediates in these R + O2 reaction systems have been characterized along with the interconnecting isomerization transition states and the barriers leading to fragmentation. Other combustion-related intermediates have also been studied, including methylsulfinyl radical, cyclobutylidene, and radicals derived from acetaldehyde and vinyl alcohol. Theoretical advances have been achieved and made available to the scientific community by implementation into PSI4, an open-source electronic structure computer package emphasizing automation, advanced libraries, and interoperability. We have pursued the development of universal explicitly correlated methods applicable to general electronic wavefunctions, as well as a framework that allows multideterminant reference functions to be expressed as a single determinant from quasiparticle operators. Finally, a rigorous analytical tool for correlated wavefunctions has been created to elucidate dispersion interactions, which play essential roles in many areas of chemistry, but whose effects are often masked and enigmatic. Our research decomposes and analyzes the coupled-cluster electron correlation energy in molecular systems as a function of interelectronic distance. Concepts

  9. Action of Molecular Switches in GPCRs - Theoretical and Experimental Studies

    Science.gov (United States)

    Trzaskowski, B; Latek, D; Yuan, S; Ghoshdastider, U; Debinski, A; Filipek, S

    2012-01-01

    G protein coupled receptors (GPCRs), also called 7TM receptors, form a huge superfamily of membrane proteins that, upon activation by extracellular agonists, pass the signal to the cell interior. Ligands can bind either to extracellular N-terminus and loops (e.g. glutamate receptors) or to the binding site within transmembrane helices (Rhodopsin-like family). They are all activated by agonists although a spontaneous auto-activation of an empty receptor can also be observed. Biochemical and crystallographic methods together with molecular dynamics simulations and other theoretical techniques provided models of the receptor activation based on the action of so-called “molecular switches” buried in the receptor structure. They are changed by agonists but also by inverse agonists evoking an ensemble of activation states leading toward different activation pathways. Switches discovered so far include the ionic lock switch, the 3-7 lock switch, the tyrosine toggle switch linked with the nPxxy motif in TM7, and the transmission switch. The latter one was proposed instead of the tryptophan rotamer toggle switch because no change of the rotamer was observed in structures of activated receptors. The global toggle switch suggested earlier consisting of a vertical rigid motion of TM6, seems also to be implausible based on the recent crystal structures of GPCRs with agonists. Theoretical and experimental methods (crystallography, NMR, specific spectroscopic methods like FRET/BRET but also single-molecule-force-spectroscopy) are currently used to study the effect of ligands on the receptor structure, location of stable structural segments/domains of GPCRs, and to answer the still open question on how ligands are binding: either via ensemble of conformational receptor states or rather via induced fit mechanisms. On the other hand the structural investigations of homo- and heterodimers and higher oligomers revealed the mechanism of allosteric signal transmission and receptor

  10. Status of the theoretical study of microwave heating in EBT

    International Nuclear Information System (INIS)

    Batchelor, D.B.

    1978-09-01

    The basic strategy of the theoretical study of microwave heating in the ELMO Bumpy Torus (EBT) is outlined and the current status of the various aspects of the study is described. There are four broad areas which are being investigated: (1) heating and wave damping mechanisms, (2) the geometrical optics of microwave propagation in EBT, (3) reflection and mode conversion effects at regions such as cutoff and resonances where the geometrical optics approximation breaks down, and (4) nonlinear effects such as ponderamotive effects and parametric decay. Details are given of the geometrical optics code which has been developed to do ray tracing in arbitrary three dimensional (3-D) plasma equilibria. Examples are given for plasma parameters characteristic of EBT-I and EBT-II. Details are also given of the stochastic heating model currently in use with the 1-D transport code and of the linear wave damping model used in the ray tracing code. The most pressing problems of physics yet to be addressed and the directions for future work are indicated

  11. Thermochemistry of sarcosine and sarcosine anhydride: Theoretical and experimental studies

    International Nuclear Information System (INIS)

    Amaral, Luísa M.P.F.; Santos, Ana Filipa L.O.M.; Ribeiro da Silva, Maria das Dores M.C.; Notario, Rafael

    2013-01-01

    Highlights: ► Study on the Energetics of the sarcosine and sarcosine anhydride. ► Experimental and computational thermochemistry of sarcosine and its anhydride. ► Ab initio calculations for two amino acid derivatives by G3(MP2)//B3LYP method. -- Abstract: The standard molar enthalpies of formation, in the gaseous phase, at T = 298.15 K, of sarcosine, −(388.0 ± 1.0) kJ · mol −1 , and sarcosine anhydride, −(334.5 ± 1.6) kJ · mol −1 , were calculated by combining, for each compound, the standard molar enthalpy of formation, in the crystalline phase, and the standard molar enthalpy of sublimation, derived from measurements of the standard massic energies of combustion by static bomb combustion calorimetry, and from measurements of vapour pressures by the Knudsen mass-loss effusion method, respectively. The standard (p o = 0.1 MPa) molar enthalpies, entropies and Gibbs functions of sublimation, at T = 298.15 K, were also calculated. A theoretical study at the G3 and G4 levels has been carried out, and the calculated enthalpies of formation have been compared with the experimental ones

  12. Theoretical and experimental study of non-monotonous effects

    International Nuclear Information System (INIS)

    Delforge, J.

    1977-01-01

    In recent years, the study of the effects of low dose rates has expanded considerably, especially in connection with current problems concerning the environment and health physics. After having made a precise definition of the different types of non-monotonous effect which may be encountered, for each the main experimental results known are indicated, as well as the principal consequences which may be expected. One example is the case of radiotherapy, where there is a chance of finding irradiation conditions such that the ratio of destructive action on malignant cells to healthy cells is significantly improved. In the second part of the report, the appearance of these phenomena, especially at low dose rates are explained. For this purpose, the theory of transformation systems of P. Delattre is used as a theoretical framework. With the help of a specific example, it is shown that non-monotonous effects are frequently encountered, especially when the overall effect observed is actually the sum of several different elementary effects (e.g. in survival curves, where death may be due to several different causes), or when the objects studied possess inherent kinetics not limited to restoration phenomena alone (e.g. cellular cycle) [fr

  13. Experimental and theoretical studies on a novel helical architecture ...

    Indian Academy of Sciences (India)

    aKey Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Key Laboratory ... bInstitute for Computation in Molecular and Material Science, School of Chemical Engineering, Nanjing ... mental and theoretical points of view is still largely.

  14. Theoretical Study of the Compound Parabolic Trough Solar Collector

    OpenAIRE

    Dr. Subhi S. Mahammed; Dr. Hameed J. Khalaf; Tadahmun A. Yassen

    2012-01-01

    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.

  15. A theoretical study for thorium monocarbide (ThC)

    International Nuclear Information System (INIS)

    Aydin, S.; Tatar, A.; Ciftci, Y.O.

    2012-01-01

    Highlights: ► We focused on high pressure behavior of ThC. ► ThC is metallic, and mechanically stable. ► The obtained results agree with the other available values. ► ThC is hard material, and hardness increases properly with pressure. - Abstract: The structural, mechanical, electronic and thermodynamic properties of thorium monocarbide (ThC) with NaCl-type structure have been investigated by using first-principles plane wave density functional calculations with GGA, LDA and LDA + U functionals. It is shown that calculated equilibrium structural parameters of ThC are in agreement with the experimental results. It is seen from calculated single-crystal elastic constants that ThC with NaCl-type structure is mechanically stable. And from calculated density of states and band structure, it is observed that ThC is metallic. After the properties at 0 GPa are clarified, pressure dependency of the structural parameters, the elastic properties and related mechanical properties, density of states (DOS) and hardness are studied. Furthermore, the thermodynamic properties of ThC are obtained from the quasi-harmonic Debye model (QHM) over high pressure and temperature ranges for three functionals. The results are compared to each other, and the available experimental and theoretical data.

  16. A theoretical study for thorium monocarbide (ThC)

    Energy Technology Data Exchange (ETDEWEB)

    Aydin, S.; Tatar, A. [Gazi University, Department of Physics, Teknikokullar 06500, Ankara (Turkey); Ciftci, Y.O., E-mail: yasemin@gazi.edu.tr [Gazi University, Department of Physics, Teknikokullar 06500, Ankara (Turkey)

    2012-10-15

    Highlights: Black-Right-Pointing-Pointer We focused on high pressure behavior of ThC. Black-Right-Pointing-Pointer ThC is metallic, and mechanically stable. Black-Right-Pointing-Pointer The obtained results agree with the other available values. Black-Right-Pointing-Pointer ThC is hard material, and hardness increases properly with pressure. - Abstract: The structural, mechanical, electronic and thermodynamic properties of thorium monocarbide (ThC) with NaCl-type structure have been investigated by using first-principles plane wave density functional calculations with GGA, LDA and LDA + U functionals. It is shown that calculated equilibrium structural parameters of ThC are in agreement with the experimental results. It is seen from calculated single-crystal elastic constants that ThC with NaCl-type structure is mechanically stable. And from calculated density of states and band structure, it is observed that ThC is metallic. After the properties at 0 GPa are clarified, pressure dependency of the structural parameters, the elastic properties and related mechanical properties, density of states (DOS) and hardness are studied. Furthermore, the thermodynamic properties of ThC are obtained from the quasi-harmonic Debye model (QHM) over high pressure and temperature ranges for three functionals. The results are compared to each other, and the available experimental and theoretical data.

  17. Theoretical Study of Triatomic Systems Involving Helium Atoms

    International Nuclear Information System (INIS)

    Suno, H.; Hiyama, E.; Kamimura, M.

    2013-01-01

    The triatomic 4 He system and its isotopic species 4 He 2 3 He are theoretically investigated. By adopting the best empirical helium interaction potentials, we calculate the bound state energy levels as well as the rates for the three-body recombination processes: 4 He + 4 He + 4 He → 4 He 2 + 4 He and 4 He + 4 He + 3 He → 4 He 2 + 3 He. We consider not only zero total angular momentum J = 0 states, but also J > 0 states. We also extend our study to mixed helium-alkali triatomic systems, that is 4 He 2 X with X = 7 Li, 23 Na, 39 K, 85 Rb, and 133 Cs. The energy levels of all the J ≥ 0 bound states for these species are calculated as well as the rates for three-body recombination processes such as 4 He + 4 He + 7 Li → 4 He 2 + 7 Li and 4 He + 4 He + 7 Li → 4 He 7 Li + 4 He. In our calculations, the adiabatic hyperspherical representation is employed but we also obtain preliminary results using the Gaussian expansion method. (author)

  18. A theoretical and spectroscopic study of conformational structures of piroxicam

    Science.gov (United States)

    Souza, Kely Ferreira de; Martins, José A.; Pessine, Francisco B. T.; Custodio, Rogério

    2010-02-01

    Piroxicam (PRX) has been widely studied in an attempt to elucidate the causes and mechanisms of its side effects, mainly the photo-toxicity. In this paper fluorescence spectra in non-protic solvents and different polarities were carried out along with theoretical calculations. Preliminary potential surfaces of the keto and enol forms were obtained at AM1 level of theory providing the most stable conformers, which had their structure re-optimized through the B3LYP/CEP-31G(d,p) method. From the optimized structures, the electronic spectra were calculated using the TD-DFT method in vacuum and including the solvent effect through the PCM method and a single water molecule near PRX. A new potential surface was constructed to the enol tautomer at DFT level and the most stable conformers were submitted to the QST2 calculations. The experimental data showed that in apolar media, the solution fluorescence is raised. Based on conformational analysis for the two tautomers, keto and enol, the results indicated that the PRX-enol is the main tautomer related to the drug fluorescence, which is reinforced by the spectra results, as well as the interconvertion barrier obtained from the QST2 calculations. The results suggest that the PRX one of the enol conformers presents great possibility of involvement in the photo-toxicity mechanisms.

  19. Experimental and theoretical study of Co sorption in clay montmorillonites

    Science.gov (United States)

    Gil Rebaza, A. V.; Montes, M. L.; Taylor, M. A.; Errico, L. A.; Alonso, R. E.

    2018-03-01

    Montmorillonite (MMT) clays are 2:1 layered structures which in natural state may allocate different hydrated cations such as M-nH2O (M = Na, Ca, Fe, etc) in its interlayer space. Depending on the capability for ion sorption, these materials are interesting for environmental remediation. In this work we experimentally study the Co sorption in a natural Na-MMT using UV-visible spectrometry and XRD on semi-oriented samples, and then analyze the sorption ability of this clay by means of ab initio calculation performed on pristine MMT. The structural properties of Na-MMT and Co-adsorbed MMT, and the hyperfine parameters at different atomic sites were analyzed and compared with the experimental ones for the first, and for the case of the hyperfine parameters, presented for the first time for the last. The theoretical predictions based on total energy considerations confirm that Co incorporation replacing Na is energetically favorable. Also, the basal spacing d001 experimentally obtained is well reproduced.

  20. 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

  1. 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.

  2. Optical activity in planar chiral metamaterials: Theoretical study

    International Nuclear Information System (INIS)

    Bai, Benfeng; Svirko, Yuri; Turunen, Jari; Vallius, Tuomas

    2007-01-01

    A thorough theoretical study of the optical activity in planar chiral metamaterial (PCM) structures, made of both dielectric and metallic media, is conducted by the analysis of gammadion-shaped nanoparticle arrays. The general polarization properties are first analyzed from an effective-medium perspective, by analogy with natural optical activity, and then verified by rigorous numerical simulation, some of which are corroborated by previous experimental results. The numerical analysis suggests that giant polarization rotation (tens of degrees) may be achieved in the PCM structures with a thickness of only hundreds of nanometers. The artificial optical activity arises from circular birefringence induced by the structural chirality and is enhanced by the guided-mode or surface-plasmon resonances taking place in the structures. There are two polarization conversion types in the dielectric PCMs, whereas only one type in the metallic ones. Many intriguing features of the polarization property of PCMs are also revealed and explained: the polarization effect is reciprocal and vanishes in the symmetrically layered structures; the effect occurs only in the transmitted field, but not in the reflected field; and the polarization spectra of two enantiomeric PCM structures are mirror symmetric to each other. These remarkable properties pave the way for the PCMs to be used as polarization elements in new-generation integrated optical systems

  3. Theoretical studies of the reactions of HCN with atomic hydrogen

    International Nuclear Information System (INIS)

    Bair, R.A.; Dunning, T.H. Jr.

    1985-01-01

    A comprehensive theoretical study has been made of the energetics of the important pathways involved in the reaction of hydrogen atoms with hydrogen cyanide. For each reaction ab initio GVB-CI calculations were carried out to determine the structures and vibrational frequencies of the reactants, transition states, and products; then POL-CI calculations were carried out to more accurately estimate the electronic contribution to the energetics of the reactions. The hydrogen abstraction reaction is calculated to be endoergic by 24 kcal/mol [expt. ΔH (0 K) = 16--19 kcal/mol] with a barrier of 31 kcal/mol in the forward direction and 6 kcal/mol in the reverse direction. For the hydrogen addition reactions, addition to the carbon atom is calculated to be exoergic by 19 kcal/mol with a barrier of 11 kcal/mol, while addition to the nitrogen center is essentially thermoneutral with a barrier of 17 kcal/mol. Calculations were also carried out on the isomerization reactions of the addition products. The cis→trans isomerization of HCNH has a barrier of only 10 kcal/mol with the trans isomer being more stable by 5 kcal/mol. The (1,2)-hydrogen migration reaction, converting H 2 CN to trans-HCNH, is endoergic by only 14 kcal/mol, but the calculated barrier for the transfer is 52 kcal/mol. The energy of the migration pathway thus lies above that of the dissociation--recombination pathway

  4. Experimental, theoretical, and numerical studies of small scale combustion

    Science.gov (United States)

    Xu, Bo

    Recently, the demand increased for the development of microdevices such as microsatellites, microaerial vehicles, micro reactors, and micro power generators. To meet those demands the biggest challenge is obtaining stable and complete combustion at relatively small scale. To gain a fundamental understanding of small scale combustion in this thesis, thermal and kinetic coupling between the gas phase and the structure at meso and micro scales were theoretically, experimentally, and numerically studied; new stabilization and instability phenomena were identified; and new theories for the dynamic mechanisms of small scale combustion were developed. The reduction of thermal inertia at small scale significantly reduces the response time of the wall and leads to a strong flame-wall coupling and extension of burning limits. Mesoscale flame propagation and extinction in small quartz tubes were theoretically, experimentally and numerically studied. It was found that wall-flame interaction in mesoscale combustion led to two different flame regimes, a heat-loss dominant fast flame regime and a wall-flame coupling slow flame regime. The nonlinear transition between the two flame regimes was strongly dependent on the channel width and flow velocity. It is concluded that the existence of multiple flame regimes is an inherent phenomenon in mesoscale combustion. In addition, all practical combustors have variable channel width in the direction of flame propagation. Quasi-steady and unsteady propagations of methane and propane-air premixed flames in a mesoscale divergent channel were investigated experimentally and theoretically. The emphasis was the impact of variable cross-section area and the flame-wall coupling on the flame transition between different regimes and the onset of flame instability. For the first time, spinning flames were experimentally observed for both lean and rich methane and propane-air mixtures in a broad range of equivalence ratios. An effective Lewis number

  5. Theoretical study of incoherent φ photoproduction on a deuteron target

    International Nuclear Information System (INIS)

    Sekihara, T.; Martinez Torres, A.; Jido, D.; Oset, E.

    2012-01-01

    We study the photoproduction of φ 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 φ to account for φ 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 φ is much smaller than the typical cross-section of γp→φp in free space, which implies a very small screening of the φ 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 γp→φp in free space, and leads to a moderate reduction of the φ 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 dσ/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 φ 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.)

  6. Theoretical Studies Of Nucleation Kinetics And Nanodroplet Microstructure

    International Nuclear Information System (INIS)

    Wilemski, Gerald

    2009-01-01

    The goals of this project were to (1) explore ways of bridging the gap between fundamental molecular nucleation theories and phenomenological approaches based on thermodynamic reasoning, (2) test and improve binary nucleation theory, and (3) provide the theoretical underpinning for a powerful new experimental technique, small angle neutron scattering (SANS) from nanodroplet aerosols, that can probe the compositional structure of nanodroplets. This report summarizes the accomplishments of this project in realizing these goals. Publications supported by this project fall into three general categories: (1) theoretical work on nucleation theory (2) experiments and modeling of nucleation and condensation in supersonic nozzles, and (3) experimental and theoretical work on nanodroplet structure and neutron scattering. These publications are listed and briefly summarized in this report.

  7. 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.

  8. Theoretical study on device efficiency of pulsed liquid jet pump

    International Nuclear Information System (INIS)

    Gao Chuanchang; Lu Hongqi; Wang Shicheng; Cheng Mingchuan

    2001-01-01

    The influence of the main factors on device efficiency of pulsed liquid jet pump with gas-liquid piston is analysed, the theoretical equation and its time-averaged solution of pulsed liquid jet pump device efficiency are derived. The theoretical and experimental results show that the efficiency of transmission of energy and mass to use pulsed jet is greatly raised, compared with steady jet, in the same device of liquid jet pump. The calculating results of time-averaged efficiency of pulsed liquid jet pump are approximately in agreement with the experimental results in our and foreign countries

  9. Experimental and theoretical studies of cylindrical Hall thrusters

    International Nuclear Information System (INIS)

    Smirnov, Artem; Raitses, Yegeny; Fisch, Nathaniel J.

    2007-01-01

    The Hall thruster is a mature electric propulsion device that holds considerable promise in terms of the propellant saving potential. The annular design of the conventional Hall thruster, however, does not naturally scale to low power. The efficiency tends to be lower and the lifetime issues are more aggravated. Cylindrical geometry Hall thrusters have lower surface-to-volume ratio than conventional thrusters and, thus, seem to be more promising for scaling down. The cylindrical Hall thruster (CHT) is fundamentally different from the conventional design in the way the electrons are confined and the ion space charge is neutralized. The performances of both the large (9-cm channel diameter, 600-1000 W) and miniaturized (2.6-cm channel diameter, 50-300 W) CHTs are comparable with those of the state-of-the-art conventional (annular) design Hall thrusters of similar sizes. A comprehensive experimental and theoretical study of the CHT physics has been conducted, addressing the questions of electron cross-field transport, propellant ionization, plasma-wall interaction, and formation of the electron distribution function. Probe measurements in the harsh plasma environment of the microthruster were performed. Several interesting effects, such as the unusually high ionization efficiency and enhanced electron transport, were observed. Kinetic simulations suggest the existence of the strong fluctuation-enhanced electron diffusion and predict the non-Maxwellian shape of the electron distribution function. Through the acquired understanding of the new physics, ways for further optimization of this means for low-power space propulsion are suggested. Substantial flexibility in the magnetic field configuration of the CHT is the key tool in achieving the high-efficiency operation

  10. a Theoretical Study of Coherent Structures in Nonneutral Plasma Columns

    Science.gov (United States)

    Lund, Steven M.

    A ubiquitous feature of experimental and computer simulation studies of magnetically confined pure electron plasmas in cylindrical confinement devices is the formation of nonaxisymmetric (partial/partial theta ne 0) rotating equilibria. In this dissertation, nonaxisymmetric rotating equilibria are investigated theoretically for strongly magnetized, low-density (omega_sp{pe} {2}/omega_sp{ce}{2 } guiding-center model in the cold-fluid limit (the continuity and Poisson equations) that treats the electrons as a massless fluid (m_{e} to 0) with E times B flow velocity V _{e} = -(c/B_0)nablaphi times {bf e}_{z}. Within this model, general rotating equilibria with electron density (n_{e} equiv n_{R}(r,theta-omega _{r}t) and electrostatic potential phi equiv phi_{R }(r,theta-omega_{r}t) have the property that the electron density is functionally related to the streamfunction psi _{R} = -ephi_{R} + omega_{r}(eB_0/2c)r^2 by n_{R} = n_{R }(psi_{R}). The streamfunction psi_{R} satisfies the nonlinear equilibrium equation nabla ^2psi_{R} = -4pi e^2n _{R}(psi_{R}) + 2omega_{r}eB_0/c with psi_{R} = omega _{r}(eB_0/2c)r_sp{w }{2} equiv psi_{w } = const. on the cylindrical wall at r = r_{w}. A general methodology for the solution of this equilibrium system is presented and several properties of rotating equilibria are analyzed. Following this analysis, two classes of nonaxisymmetric equilibria are investigated. These two classes of equilibria can have large amplitude (strongly nonaxisymmetric). First, a class of vortex-like rotating equilibria is analyzed that is characterized by a structured density profile that fills a confinement geometry with an inner conducting cylinder at radius r = r_{I} Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253 -1690.).

  11. Theoretical and spectroscopic studies of a tricyclic antidepressant, imipramine hydrochloride

    Science.gov (United States)

    Sagdinc, S. G.; Azkeskin, Caner; Eşme, A.

    2018-06-01

    Imipramine hydrochloride ([H-IMI]Cl), C19H24N2.HCl, is the prototypic tricyclic antidepressant (TCA) inhibitor of norepinephrine and serotonin neuronal reuptake. The molecular structure, molecular electrostatic potential (MEP), natural bond orbital (NBO) analysis, linear and non-linear optical (NLO) properties of [H-IMI]Cl have been investigated using the density functional theory (DFT) calculations with the B3LYP level at the 6‒311++G(d,p) basis set. The UV-Vis spectra for [H-IMI]Cl were experimentally studied in water and methanol. TD‒DFT calculations in water and methanol were employed to investigate the absorption wavelengths (λ), excitation energies (E), and oscillator strengths (f) for the UV-Vis analysis and the major contributions to the electronic transitions. From NBO analysis, the orbitals with the stabilization energy E(2) of 192.15 kcal/mol are π*(C5sbnd C18) as donor NBO and π*(C19sbnd C20) as acceptor NBO. The FT‒IR (4000‒400 cm-1) and FT‒Raman (3500-50 cm-1) spectra have been measured and analyzed. The assignment of bands observed vibrational spectra have been made by comparison of its calculated theoretical vibrational frequencies obtained using the DFT/B3LYP/6‒311++G(d,p) method. The detailed vibrational assignments were performed with the DFT calculation, and the potential energy distribution (PED) of [H-IMI]Cl was obtained by the Vibrational Energy Distribution Analysis 4 (VEDA4) program. The scaled frequencies resulted in good agreement with the observed spectral patterns.

  12. A Theoretical Framework for Studying Adolescent Contraceptive Use.

    Science.gov (United States)

    Urberg, Kathryn A.

    1982-01-01

    Presents a theoretical framework for viewing adolescent contraceptive usage. The problem-solving process is used for developmentally examining the competencies that must be present for effective contraceptive use, including: problem recognition, motivation, generation of alternatives, decision making and implementation. Each aspect is discussed…

  13. 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.

  14. 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.

  15. Coordination to transition metal surfaces : a theoretical study

    NARCIS (Netherlands)

    Santen, van R.A.

    1985-01-01

    A theoretical framework is developed that describes the chemisorption of CO to transition metal surfaces analogous to the HOMO-LUMO concept of MO theory. An explanation is given for the exptl. observation that CO adsorbs on top at the (111), face of Pt, but bridge at the (111) face of Ni. One is due

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

    Indian Academy of Sciences (India)

    MITESH CHAKRABORTY

    2017-11-28

    Nov 28, 2017 ... 2Laser and Spectroscopy Laboratory, Department of Applied Physics, Indian Institute of ... The aim of the present paper is to employ theoretical methods to investigate the zero field splitting .... using quantum chemistry computational models has ..... The authors are grateful to the Science and Engineer-.

  17. Preparation of theoretical scanning tunneling microscope images of adsorbed molecules: a theoretical study of benzene on the Cu(110) surface

    International Nuclear Information System (INIS)

    Shapter, J.G.; Rogers, B.L.; Ford, M.J.

    2003-01-01

    Full text: Since its development in 1982, the Scanning Tunneling Microscope (STM) has developed into a powerful tool for the study of surfaces and adsorbates. However, the utility of the technique can be further enhanced through the development of techniques for generating theoretical STM images. This is particularly true when studying molecules adsorbed on a substrate, as the results are often interpreted superficially due to an inadequate understanding of the orbital overlap probed in the experiment. A method of preparing theoretical scanning tunneling microscope (STM) images using comparatively inexpensive desktop computers and the commercially available CRYSTAL98 package is presented through a study of benzene adsorbed on the Cu(110) surface. Density Functional Theory (DFT) and Hartree-Fock (HF) methods are used to model clean Cu(110) slabs of various thicknesses and to simulate the adsorption of benzene onto these slabs. Eight possible orientations of benzene on the Cu(110) surface are proposed, and the optimum orientation according to the calculations is presented. Theoretical STM images of the Cu(110) surface and benzene adsorbed on the Cu(110) surface are compared with experimental STM images of the system from a published study. Significant differences are observed and are examined in detail

  18. 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.

  19. Theoretical study of reaction dynamics in radiation chemistry

    International Nuclear Information System (INIS)

    Tachiya, Masanori

    2008-01-01

    The period from late 1950's to early 1970's was golden age of radiation chemistry. During this period the hydrated electron was discovered, various new phenomena were found in ionic processes in liquid hydrocarbons, and the trapped electron and electron tunneling were discovered in organic glasses. In those days radiation chemistry was a vast treasure-house of theoretical problems. We could find not only problems special to radiation chemistry but also many problems interesting as general physical chemistry. In this review I explain how some theoretical problems discovered in the field of radiation chemistry have evolved into those of general physical chemistry, with special emphasis on my own work. (author)

  20. An Experimental and Theoretical Study on Cavitating Propellers.

    Science.gov (United States)

    1982-10-01

    34 And Identfyp eV &to" nMeeJ cascade flow theoretical supercavitating flow performance prediction method partially cavitating flow supercavitating ...the present work was to develop an analytical tool for predicting the off-design performance of supercavitating propellers over a wide range of...operating conditions. Due to the complex nature of the flow phenomena, a lifting line theory sirply combined with the two-dimensional supercavitating

  1. Theoretical studies on sRNA-mediated regulation in bacteria

    Science.gov (United States)

    Chang, Xiao-Xue; Xu, Liu-Fang; Shi, Hua-Lin

    2015-12-01

    Small RNA(sRNA)-mediated post-transcriptional regulation differs from protein-mediated regulation. Through base-pairing, sRNA can regulate the target mRNA in a catalytic or stoichiometric manner. Some theoretical models were built for comparison of the protein-mediated and sRNA-mediated modes in the steady-state behaviors and noise properties. Many experiments demonstrated that a single sRNA can regulate several mRNAs, which causes crosstalk between the targets. Here, we focus on some models in which two target mRNAs are silenced by the same sRNA to discuss their crosstalk features. Additionally, the sequence-function relationship of sRNA and its role in the kinetic process of base-pairing have been highlighted in model building. Project supported by the National Basic Research Program of China (Grant No. 2013CB834100), the National Natural Science Foundation of China (Grant Nos. 11121403 and 11274320), the Open Project Program of State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, China (Grant No. Y4KF171CJ1), the National Natural Science Foundation for Young Scholar of China (Grant No. 11304115), and the China Postdoctoral Science Foundation (Grant No. 2013M541282).

  2. Theoretical study of a melting curve for tin

    International Nuclear Information System (INIS)

    Feng, Xi; Ling-Cang, Cai

    2009-01-01

    The melting curve of Sn has been calculated using the dislocation-mediated melting model with the 'zone-linking method'. The results are in good agreement with the experimental data. According to our calculation, the melting temperature of γ-Sn at zero pressure is about 436 K obtained by the extrapolation of the method from the triple point of Sn. The results show that this calculation method is better than other theoretical methods for predicting the melting curve of polymorphic material Sn. (condensed matter: structure, thermal and mechanical properties)

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

    Science.gov (United States)

    Phatak, C.; Petford-Long, A. K.; Beleggia, M.; De Graef, M.

    2014-06-01

    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 computation for a uniformly polarized prolate ellipsoid with varying aspect ratio in the absence of screening charges.

  4. Theoretical and experimental study on broadband terahertz atmospheric transmission characteristics

    International Nuclear Information System (INIS)

    Guo Shi-Bei; Zhong Kai; Wang Mao-Rong; Liu Chu; Xu De-Gang; Yao Jian-Quan; Xiao Yong; Wang Wen-Peng

    2017-01-01

    Broadband terahertz (THz) atmospheric transmission characteristics from 0 to 8 THz are theoretically simulated based on a standard Van Vleck–Weisskopf line shape, considering 1696 water absorption lines and 298 oxygen absorption lines. The influences of humidity, temperature, and pressure on the THz atmospheric absorption are analyzed and experimentally verified with a Fourier transform infrared spectrometer (FTIR) system, showing good consistency. The investigation and evaluation on high-frequency atmospheric windows are good supplements to existing data in the low-frequency range and lay the foundation for aircraft-based high-altitude applications of THz communication and radar. (paper)

  5. Theoretical study of Cherenkov radiation emission in anisotropic uniaxial crystals

    Energy Technology Data Exchange (ETDEWEB)

    Delbart, A; Derre, J

    1996-04-01

    A theoretical review of the Cherenkov radiation emission in uniaxial crystals is presented. The formalism of C. Muzicar in terms of energetic properties of the emitted waves are corrected. This formalism is used to simulate the Cherenkov radiation emission in a strongly birefringent sodium nitrate crystal (NaNO{sub 3}) and to investigate the consequences of the slight anisotropy of sapphire (Al{sub 2}O{sub 3}) on the design of the Optical Trigger. (author). 12 refs. Submitted to Physical Review, D (US).

  6. 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.

  7. Protonation of caffeine: A theoretical and experimental study

    International Nuclear Information System (INIS)

    Bahrami, Hamed; Tabrizchi, Mahmoud; Farrokhpour, Hossein

    2013-01-01

    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 + 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

  8. Crystal growth, characterization and theoretical studies of 4-aminopyridinium picrate

    Science.gov (United States)

    Aditya Prasad, A.; Muthu, K.; Rajasekar, M.; Meenatchi, V.; Meenakshisundaram, S. P.

    2015-01-01

    Single crystals of 4-aminopyridinium picrate (APP) were grown by slow evaporation of a mixed solvent system methanol-acetone (1:1, v/v) containing equimolar quantities of 4-aminopyridine and picric acid. Structure is elucidated by single crystal XRD analysis and the crystal belongs to monoclinic system with four molecules in the unit cell (space group P21/c) and the cell parameter values are, a = 8.513 Å (±0.015), b = 11.33 Å (±0.02), c = 14.33 Å (±0.03) and β = 104.15° (±0.019), V = 1340 A3 (±6) with refined R factors R1 = 0.0053 and wR2 = 0.0126. The electron density mapping is interpreted to find coordinates for each atom in the crystallized molecules. The various functional groups present in the molecule are confirmed by FT-IR analysis. UV-visible spectral analysis was used to determine the band gap energy of 4-aminopyridinium picrate. Powder X-ray diffraction pattern reveals the crystallinity of the as-grown crystal and it closely resembles the simulated XRD from the single crystal XRD analysis. Scanning electron microscopy reveals the surface morphology of the grown crystal. Optimized geometry is derived by Hartree-Fock theory calculations and the first-order molecular hyperpolarizability (β), theoretically calculated bond length, bond angles and excited state energy from theoretical UV-vis spectrum were estimated.

  9. 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.

  10. Supplement to final report for ''Theoretical studies in tokamaks''

    International Nuclear Information System (INIS)

    McBride, J.B.

    1992-07-01

    In a previous report we summarized the results obtained for Task I of Contract Number AC03-88ER53270 for the two-year period of performance of the work supported by the contract. That report constituted the final report for Task 1. Since then, the contract was extended and the funding for Task I was incremented with $35K of new funds. The purpose for incrementing the contract was to begin a collaboration with the PBX-M group at Princeton Plasma Physics Laboratory (PPPL) in the area of ion Bernstein wave (IBW) effects in the PBX-M experiment. This report summarizes the initial results of that collaboration obtained under the incremental continuation funding. In the intervening period, experimental and theoretical program directions changed so that no further funds were committed to Task 1

  11. Excitons in van der Waals Heterostructures: A theoretical study

    DEFF Research Database (Denmark)

    Latini, Simone

    )electronics devices, e.g. light emitting diodes, solar cells, ultra-fast photodetectors, transistors etc., have been successfully fabricated. It is well established that for isolated 2D semiconductors and vdWHs the optical response is governed by excitonic effects. While it is understood that the reduced amount...... of electronic screening in freestanding 2D materials is the main origin of extraordinarily strongly bound excitons, a theoretical understanding of excitonic effects and of how the electronic screening is affected for the more complex case of multi-layer structures is still lacking due to the computational...... in a generalized hydrogenic model to compute exciton binding energies in isolated, supported, or encapsulated 2D semiconductors. The non-locality of the dielectric screening is inherently included in our method and we can successfully describe the non-hydrogenic Rydberg series of low-dimensional systems...

  12. A theoretical study on a convergence problem of nodal methods

    Energy Technology Data Exchange (ETDEWEB)

    Shaohong, Z.; Ziyong, L. [Shanghai Jiao Tong Univ., 1954 Hua Shan Road, Shanghai, 200030 (China); Chao, Y. A. [Westinghouse Electric Company, P. O. Box 355, Pittsburgh, PA 15230-0355 (United States)

    2006-07-01

    The effectiveness of modern nodal methods is largely due to its use of the information from the analytical flux solution inside a homogeneous node. As a result, the nodal coupling coefficients depend explicitly or implicitly on the evolving Eigen-value of a problem during its solution iteration process. This poses an inherently non-linear matrix Eigen-value iteration problem. This paper points out analytically that, whenever the half wave length of an evolving node interior analytic solution becomes smaller than the size of that node, this non-linear iteration problem can become inherently unstable and theoretically can always be non-convergent or converge to higher order harmonics. This phenomenon is confirmed, demonstrated and analyzed via the simplest 1-D problem solved by the simplest analytic nodal method, the Analytic Coarse Mesh Finite Difference (ACMFD, [1]) method. (authors)

  13. Road Surfaces And Earthquake Engineering: A Theoretical And Experimental Study

    International Nuclear Information System (INIS)

    Pratico, Filippo Giammaria

    2008-01-01

    As is well known, road surfaces greatly affect vehicle-road interaction. As a consequence, road surfaces have a paramount influence on road safety and pavement management systems. On the other hand, earthquakes produce deformations able to modify road surface structure, properties and performance. In the light of these facts, the main goal of this paper has been confined into the modelling of road surface before, during and after the seismic event. The fundamentals of road surface texture theory have been stated in a general formulation. Models in the field of road profile generation and theoretical properties, before, during and after the earthquake, have been formulated and discussed. Practical applications can be hypothesised in the field of vehicle-road interaction as a result of road surface texture derived from deformations and accelerations caused by seismic or similar events

  14. Correction: Experimental and theoretical studies of nanofluid thermal conductivity enhancement: a review

    Directory of Open Access Journals (Sweden)

    Kleinstreuer Clement

    2011-01-01

    Full Text Available Abstract Correction to Kleinstreuer C, Feng Y: Experimental and theoretical studies of nanofluid thermal conductivity enhancement: a review. Nanoscale Research Letters 2011, 6:229.

  15. 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

  16. A unified theoretical and experimental study of anisotropic hardening

    International Nuclear Information System (INIS)

    Boehler, J.P.; Raclin, J.

    1981-01-01

    The purpose of this work is to develop a consistent formulation of the constitutive relations regarding anisotropic hardening materials. Attention is focused on the appearance and the evolution of mechanical anisotropies during irreversible processes, such as plastic forming and inelastic deformation of structures. The representation theorems for anisotropic tensor functions constitute a theoretical basis, allowing to reduce arbitrariness and to obtain a unified formulation of anisotropic hardening. In this approach, a general three-dimensional constitutive law is developed for prestrained initially orthotropic materials. Introduction of the plastic behavior results in the general forms of both the flow-law and the yield criterion. The developed theory is then specialized for the case of plane stress and different modes of anisotropic hardening are analyzed. A new generalization of the Von Mises criterion is proposed, in considering a homogeneous form of order two in stress and employing the simplest combinations of the basic invariants entering the general form of the yield condition. The proposed criterion involves specific terms accounting for the initial anisotropy, the deformation induced anisotropy and correlative terms between initial and induced anisotropy. The effects of prestrainings result in both isotropic and anisotropic hardening. An adequate experimental program, consisting of uniaxial tensile tests on oriented specimens of prestrained sheet-metal, was performed, in order to determine the specific form and the evolution of the anisotropic failure criterion for soft-steel subjected to different irreversible prestrainings. (orig.)

  17. Theoretical studies in medium-energy nuclear and hadronic physics

    International Nuclear Information System (INIS)

    Horowitz, C.J.; Macfarlane, M.H.; Matsui, T.; Serot, B.D.

    1993-01-01

    A proposal for theoretical nuclear physics research is made for the period April 1, 1993 through March 31, 1996. Research is proposed in the following areas: relativistic many-body theory of nuclei and nuclear matter, quasifree electroweak scattering and strange quarks in nuclei, dynamical effects in (e,e'p) scattering at large momentum transfer, investigating the nucleon's parton sea with polarized leptoproduction, physics of ultrarelativistic nucleus endash nucleus collisions, QCD sum rules and hadronic properties, non-relativistic models of nuclear reactions, and spin and color correlations in a quark-exchange model of nuclear matter. Highlights of recent research, vitae of principal investigators, and lists of publications and invited talks are also given. Recent research dealt primarily with medium-energy nuclear physics, relativistic theories of nuclei and the nuclear response, the nuclear equation of state under extreme conditions, the dynamics of the quark endash gluon plasma in relativistic heavy-ion collisions, and theories of the nucleon endash nucleon force

  18. 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.

  19. Experimental and theoretical studies of 3-benzyloxy-2-nitropyridine

    Science.gov (United States)

    Sun, Wenting; Cui, Yu; Liu, Huimin; Zhao, Haitao; Zhang, Wenqin

    2012-10-01

    The structure of 3-benzyloxy-2-nitropyridine has been investigated both experimentally and theoretically. The X-ray crystallography results show that the nitro group is tilted out of the pyridine ring plane by 66.4(4)°, which is mainly attributed to the electron-electron repulsions of the lone pairs in O atom of the 3-benzyloxy moiety with O atom in nitro group. An interesting centrosymmetric π-stacking molecular pair has been found in the crystalline state, which results in the approximate coplanarity of the pyridine ring with the benzene ring. The calculated results show that the dihedral angle between the nitro group and pyridine ring from the X3LYP method is much closer to the experimental data than that from the M06-2X one. The existing two conformational isomers of 3-benzyloxy-2-nitropyridine with equal energy explain well the disorder of the nitro group at room temperature. In addition, the vibrational frequencies are also calculated by the X3LYP and M06-2X methods and compared with the experimental results. The prediction from the X3LYP method coincides with the locations of the experimental frequencies well.

  20. Dissociation of the Phenylarsane Molecular Ion: A Theoretical Study

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sun Young; Choe, Joong Chul [Dongguk University, Seoul (Korea, Republic of)

    2010-09-15

    The potential energy surfaces (PESs) for the primary and secondary dissociations of the phenylarsane molecular ion (1a) were determined from the quantum chemical calculations using the G3(MP2)//B3LYP method. Several pathways for the loss of H· were determined and occurred though rearrangements as well as through direct bond cleavages. The kinetic analysis based on the PES for the primary dissociation showed that the loss of H{sub 2} was more favored than the loss of H·, but the H· loss competed with the H{sub 2} loss at high energies. The bicyclic isomer, 7-arsa-norcaradiene radical cation, was formed through the 1,2 shift of an α-H of 1a and played an important role as an intermediate for the further rearrangements in the loss of H· and the losses of As· and AsH. The reaction pathways for the formation of the major products in the secondary dissociations of [M-H]{sup +} and [M-H{sub 2}]{sup +·} were examined. The theoretical prediction explained the previous experimental results for the dissociation at high energies but not the dissociation at low energies.

  1. Heat conduction in graphene: experimental study and theoretical interpretation

    International Nuclear Information System (INIS)

    Ghosh, S; Nika, D L; Pokatilov, E P; Balandin, A A

    2009-01-01

    We review the results of our experimental investigation of heat conduction in suspended graphene and offer a theoretical interpretation of its extremely high thermal conductivity. The direct measurements of the thermal conductivity of graphene were performed using a non-contact optical technique and special calibration procedure with bulk graphite. The measured values were in the range of ∼3000-5300 W mK -1 near room temperature and depended on the lateral dimensions of graphene flakes. We explain the enhanced thermal conductivity of graphene as compared to that of bulk graphite basal planes by the two-dimensional nature of heat conduction in graphene over the whole range of phonon frequencies. Our calculations show that the intrinsic Umklapp-limited thermal conductivity of graphene grows with the increasing dimensions of graphene flakes and can exceed that of bulk graphite when the flake size is on the order of a few micrometers. The detailed theory, which includes the phonon-mode-dependent Gruneisen parameter and takes into account phonon scattering on graphene edges and point defects, gives numerical results that are in excellent agreement with the measurements for suspended graphene. Superior thermal properties of graphene are beneficial for all proposed graphene device applications.

  2. Optical gain coefficients of silicon: a theoretical study

    Science.gov (United States)

    Tsai, Chin-Yi

    2018-05-01

    A theoretical model is presented and an explicit formula is derived for calculating the optical gain coefficients of indirect band-gap semiconductors. This model is based on the second-order time-dependent perturbation theory of quantum mechanics by incorporating all the eight processes of photon/phonon emission and absorption between the band edges of the conduction and valence bands. Numerical calculation results are given for Si. The calculated absorption coefficients agree well with the existing fitting formula of experiment data with two modes of phonons: optical phonons with energy of 57.73 meV and acoustic phonons with energy of 18.27 meV near (but not exactly at) the zone edge of the X-point in the dispersion relation of phonons. These closely match with existing data of 57.5 meV transverse optical (TO) phonons at the X4-point and 18.6 meV transverse acoustic (TA) phonons at the X3-point of the zone edge. The calculated results show that the material optical gain of Si will overcome free-carrier absorption if the energy separation of quasi-Fermi levels between electrons and holes exceeds 1.15 eV.

  3. 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

  4. Theoretical and computational studies of excitons in conjugated polymers

    Science.gov (United States)

    Barford, William; Bursill, Robert J.; Smith, Richard W.

    2002-09-01

    We present a theoretical and computational analysis of excitons in conjugated polymers. We use a tight-binding model of π-conjugated electrons, with 1/r interactions for large r. In both the weak-coupling limit (defined by W>>U) and the strong-coupling limit (defined by Wparticle models. We compare these to density matrix renormalization group (DMRG) calculations, and find good agreement in the extreme limits. We use these analytical results to interpret the DMRG calculations in the intermediate-coupling regime (defined by W~U), most applicable to conjugated polymers. We make the following conclusions. (1) In the weak-coupling limit the bound states are Mott-Wannier excitons, i.e., conduction-band electrons bound to valence-band holes. Singlet and triplet excitons whose relative wave functions are odd under a reflection of the relative coordinate are degenerate. Thus, the 2 1A+g and 1 3A-g states are degenerate in this limit. (2) In the strong-coupling limit the bound states are Mott-Hubbard excitons, i.e., particles in the upper Hubbard band bound to holes in the lower Hubbard band. These bound states occur in doublets of even and odd parity excitons. Triplet excitons are magnons bound to the singlet excitons, and hence are degenerate with their singlet counterparts. (3) In the intermediate-coupling regime Mott-Wannier excitons are the more appropriate description for large dimerization, while for the undimerized chain Mott-Hubbard excitons are the correct description. For dimerizations relevant to polyacetylene and polydiacetylene both Mott-Hubbard and Mott-Wannier excitons are present. (4) For all coupling strengths an infinite number of bound states exist for 1/r interactions for an infinite polymer. As a result of the discreteness of the lattice and the restrictions on the exciton wave functions in one dimension, the progression of states does not follow the Rydberg series. In practice, excitons whose particle-hole separation exceeds the length of the polymer

  5. A Correlational Study of Students' Theoretical and Practical

    African Journals Online (AJOL)

    Galadanci & Mukhtar

    Science World Journal Vol 12(No 2) 2017 ... Scores in Computer Applications Courses in Bayero University Kano. A CORRELATIONAL STUDY OF STUDENTS ... Physics, Chemistry and Biology, where the course of study has a substantial ...

  6. Heavy leptons: theoretical study of the implications of their existence

    International Nuclear Information System (INIS)

    Ragiadakos, C.

    1978-01-01

    The following points are studied: the possibility of an internal structure of heavy leptons and its manifestation; a study of the production of neutral heavy leptons in e + -e - collisions; consequences of the lumaton (heavy lepton having strong interactions) hypothesis; the introduction of a muon number violating mechanism in gauge theories. A gauge model characterized by the symmetries: left-right and quarks-leptons is also studied. A general review of the heavy leptons is given [fr

  7. Theoretical studies of Elmo Bumpy Torus. Annual report

    International Nuclear Information System (INIS)

    1984-01-01

    The work was divided into four basic areas. Studies of the effect of waves on stability and transport considered the possibility of using radio frequency waves to stabilize interchange modes, as well as the general problem of influencing plasma transport by wave absorption. Studies related to wave heating of plasmas considered nonlinear effects such as mode conversion and parametric absorption, along with studies of the structure of ion cyclotron waves in a strongly bumpy geometry. Ring physics studies added nonadiabaticity and whistler instabilities to the model, producing a fairly realistic picture of energy balance, power requirements, and scaling for hot electron rings. Finally, studies analyzing EBT transport data were performed, with emphasis on testing various hypotheses for apparent anomalies in the EBT

  8. Freezing of bentonite. Experimental studies and theoretical considerations

    Energy Technology Data Exchange (ETDEWEB)

    Birgersson, Martin; Karnland, Ola; Nilsson, Ulf (Clay Technology AB, Lund (Sweden))

    2010-01-15

    During its lifetime, a KBS-3 repository will be subject to various ambient temperatures. Backfilled tunnels, shafts and investigation bore holes closest to ground level will experience periods of temperature below 0 deg C. From a safety assessment perspective, it is therefore essential to understand the behavior of compacted bentonite below 0 deg C. A theoretical framework for predicting the pressure response in compacted water saturated bentonite due to temperature changes has been developed based on thermodynamics and a single pore-type. This model predicts an approximately linear temperature dependence of swelling pressure P{sub s}(w,DELTAT) = P{sub s}(w,0 deg C) + DELTAs(w)DELTAT/nu{sub clay}(w) where DELTAT denotes a temperature difference from 0 deg C, DELTAs(w) is the difference in partial molar entropy between clay water and bulk water, nu{sub clay} (w) is the partial molar volume of the clay water and w denotes the water/solid mass ratio of the clay. As bulk water changes phase at 0 deg C, DELTAs(w) has a different value dependent on whether DELTAT is negative or positive. Above 0 deg C DELTAs(w) is a small value for all relevant densities which means that the pressure response due to temperature changes is small. A further consequence of this fact is that DELTAs(w) is a large positive number below 0 deg C when the external water phase is transformed to ice. Consequently, the model predicts a large drop of swelling pressure with temperature below 0 deg C, in the order of 1.2 MPa/deg C. Specifically, the swelling pressure is zero at a certain (negative) temperature T{sub C}. T{sub C} also quantifies the freezing point of the bentonite sample under consideration, as ice formation in the bentonite does not occur until swelling pressure is lost. A large set of laboratory tests have been performed where fully water saturated samples of bentonites have been exposed to temperatures in the range -10 deg C to +25 deg C. The swelling pressure response has been

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

    International Nuclear Information System (INIS)

    Lau, Yue Ying; Gilgenbach, Ronald

    2013-01-01

    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

  10. 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.

  11. Theoretical and numerical study of highly anisotropic turbulent flows

    NARCIS (Netherlands)

    Biferale, L.; Daumont, I.; Lanotte, A.; Toschi, F.

    2004-01-01

    We present a detailed numerical study of anisotropic statistical fluctuations in stationary, homogeneous turbulent flows. We address both problems of intermittency in anisotropic sectors, and the relative importance of isotropic and anisotropic fluctuations at different scales on a direct numerical

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

    Indian Academy of Sciences (India)

    Semiempirical SCF-MO studies of tautomerism in alloxan preclude the ... However, in aqueous solution, the activation barrier reduces appreciably, not ... which stabilize the transition state to a greater extent due to its higher dipole moment.

  13. A combined electrochemical and theoretical study of pyridine-based ...

    Indian Academy of Sciences (India)

    PARUL DOHARE

    2018-02-01

    Feb 1, 2018 ... diamine (DAP-3) were synthesized, characterized, and their corrosion inhibition performance was studied on ... inhibition efficiencies of various organic compounds on ...... 5 alkyl 1,3,4 thiadiazole compounds on the corrosion ...

  14. Joint Experimental and Theoretical Study on Vibrational Excitation Cross Sections for Electron Collisions with Diacetylene

    Czech Academy of Sciences Publication Activity Database

    Čurík, Roman; Paidarová, Ivana; Allan, M.; Čársky, Petr

    2014-01-01

    Roč. 118, č. 41 (2014), s. 9734-9744 ISSN 1089-5639 R&D Projects: GA ČR GAP208/11/0452; GA MŠk LD14088 Institutional support: RVO:61388955 Keywords : diacetylenes * electron collision * theoretical study Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.693, year: 2014

  15. Experimental and theoretical study of heterogeneous iron precipitation in silicon

    OpenAIRE

    Haarahiltunen, Antti; Väinölä, Hele; Anttila, O.; Yli-Koski, Marko

    2007-01-01

    Heterogeneous iron precipitation in silicon was studied experimentally by measuring the gettering efficiency of oxide precipitate density of 1×10exp10cm−3. The wafers were contaminated with varying iron concentrations, and the gettering efficiency was studied using isothermal annealing in the temperature range from 300 to 780°C. It was found that iron precipitation obeys the so called s-curve behavior: if iron precipitation occurs, nearly all iron is gettered. For example, after 30 min anneal...

  16. 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.

  17. Theoretical provisions for the discharge at TJ-1 (Preliminary study)

    International Nuclear Information System (INIS)

    Guasp, J.

    1981-01-01

    Using the transport code PLASMATOR a numerical study about the TJ-1 discharge (a Tokamak close to be installed at JEN) has been made, observing the behaviour under huge variations on the transport coefficients as well as on density and current. Noteworthy a scaling law of the kind τ E ∼n θ has been contested at not too high density, The model insensibility upon the initial values has been confirmed and the effects of variations on the recycling coefficient and the rate rise of current studied too. Finally comparisons with alternative models have been accomplished. (Author) 29 refs

  18. Theoretical and experimental study of mixed solvent electrolytes

    International Nuclear Information System (INIS)

    Cummings, P.T.; O'Connell, J.P.

    1990-01-01

    In the original proposal to study mixed solvent electrolyte solutions, four major goals were formulated: fundamental modeling of mixed solvent electrolytes using numerically solved integral equation approximation theories; evaluation of intermolecular pair potential models by computer simulation of selected systems for comparison with experiment and the numerical integral equation studies; development of fundamentally based correlations for the thermodynamic properties of mixed solvent electrolyte solutions using analytically solvable statistical mechanical models; and extension of experimental database on mixed solvent electrolytes by performing vapor-liquid equilibrium measurements on selected systems. This paper discusses the progress on these goals

  19. 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 ...

  20. 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.

  1. 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

  2. Connecting theoretical and empirical studies of trait-mediated interactions

    Czech Academy of Sciences Publication Activity Database

    Bolker, B.; Holyoak, M.; Křivan, Vlastimil; Rowe, L.; Schmitz, O.

    2003-01-01

    Roč. 84, č. 5 (2003), s. 1101-1114 ISSN 0012-9658 Institutional research plan: CEZ:AV0Z5007907 Keywords : community models * competition * empirical study Subject RIV: EH - Ecology, Behaviour Impact factor: 3.701, year: 2003

  3. Theoretical study of bone sialoprotein in bone biomineralization

    CSIR Research Space (South Africa)

    Yang, Y

    2011-05-01

    Full Text Available , highly conserved across several vertebrates, are the proposed active sites. We selected one of these sites, i.e. (Sp) 2 E 8 , where Sp represents a phosphoserine as a model peptide to study the role of BSP. We used molecular dynamics simulations...

  4. 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...

  5. 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 ...

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

    African Journals Online (AJOL)

    ng reaction mechanisms that involve hydrogen atom transfer/proton-coupled. 5]. For these ... f theory have been extensively employed to the study of acidities and the compared with the .... evidence for the second deprotonation of XO. Also, as ...

  7. Theoretical studies on rapid fluctuations in solar flares

    International Nuclear Information System (INIS)

    Vlahos, L.

    1986-01-01

    Rapid fluctuations in the emission of solar bursts may have many different origins, e.g., the acceleration process can have a pulsating structure, the propagation of energetic electrons and ions can be interrupted from plasma instabilities and finally the electromagnetic radiation produced by the interaction of electrostatic and electromagnetic waves may have a pulsating behavior in time. In two separate studies the conditions for rapid fluctuations in solar flare driven emission were analyzed

  8. Theoretical studies on rapid fluctuations in solar flares

    Science.gov (United States)

    Vlahos, Loukas

    1986-01-01

    Rapid fluctuations in the emission of solar bursts may have many different origins e.g., the acceleration process can have a pulsating structure, the propagation of energetic electrons and ions can be interrupted from plasma instabilities and finally the electromagnetic radiation produced by the interaction of electrostatic and electromagnetic waves may have a pulsating behavior in time. In two separate studies the conditions for rapid fluctuations in solar flare driven emission were analyzed.

  9. Theoretical study of adsorption of lithium atom on carbon nanotube

    OpenAIRE

    Senami, Masato; Ikeda, Yuji; Fukushima, Akinori; Tachibana, Akitomo

    2011-01-01

    We investigate the adsorption of lithium atoms on the surface of the (12, 0) single wall carbon nanotube (SWCNT) by using ab initio quantum chemical calculations. The adsorption of one lithium atom on the inside of this SWCNT is favored compared to the outside. We check this feature by charge transfer and regional chemical potential density. The adsorption of multiple lithium atoms on the interior of the SWCNT is studied in terms of adsorption energy and charge transfer. We show that repulsiv...

  10. 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...mancte suditioned inhibition of the rabbit’s nictitating membrane response, CI tasks require the active suppression of CRs in the Bull . Psychon. Soc., 20... Bull ., 84 (1977) encephalon and mesencephalon26. 690-711. Several lines of evidence suggest that the septal and 8 Evans,J.A.C. and Thornton, E.W

  11. Dynamic behavior of hybrid sodium bearings. Theoretical and experimental studies

    International Nuclear Information System (INIS)

    Guidez, J.; Juignet, N.; Queval, M.

    1981-08-01

    The primary sodium pump shaft lower section of a fast breeder reactor is guided by a hydrostatic sodium bearing. This recess type bearing is supplied via orifices restrictors. Sodium is sampled at hight pressure at the diffuser outlet and is then centrifuged towards the orifices restrictors. Bearing stiffness and damping data is essential for the study of rotor dynamic behavior. Two points in particular may then be studied: - calculation of rotor instability ranges and critical speeds, - dynamic behavior of the rotor in the event of an earthquake. As regards the bearing design, the problem is to obtain the pressure fields in the liquid film. The integration of these pressure fields will then give the stiffness coefficients. The damping coefficients can then be obtained by the same calculation after slight displacement. The Reynolds equation can be used to study the liquid film (under any conditions for the turbulent and inertia effects). Then the computer code DELPAL is explained that solves the modified Reynolds equation using a finite element method. The presentation of tests conducted in 1981 on the Super-Phenix 1 full scall bearing (diameter 850 mm) in water is made. In conclusion this paper describes a method for calculating the stiffness and damping matrices of a hydrostatic bearing using the DELPAL calculation code and shows the loop of behavior tests on a bearing with sinusoidal excitation. The results, obtained by calculation and by testing, are indispensable when calculating the dynamic behavior of the shaft line

  12. Theoretical study of adsorption of lithium atom on carbon nanotube

    Directory of Open Access Journals (Sweden)

    Masato Senami

    2011-12-01

    Full Text Available We investigate the adsorption of lithium atoms on the surface of the (12,0 single wall carbon nanotube (SWCNT by using ab initio quantum chemical calculations. The adsorption of one lithium atom on the inside of this SWCNT is favored compared to the outside. We check this feature by charge transfer and regional chemical potential density. The adsorption of multiple lithium atoms on the interior of the SWCNT is studied in terms of adsorption energy and charge transfer. We show that repulsive force between lithium atoms destabilizes a system for the large number of lithium atoms.

  13. Theoretical Studies of Optical Properties of Silver Nanoparticles

    International Nuclear Information System (INIS)

    Ye-Wan, Ma; Zhao-Wang, Wu; Li-Hua, Zhang; Jie, Zhang

    2010-01-01

    Optical properties of silver nanoparticles such as extinction, absorption and scattering efficiencies are studied based on Green's function theory. The numerical simulation results show that optical properties of silver nanoparticles are mainly dependent on their sizes and geometries; the localized plasmon resonance peak is red shifted when the dielectric constant of the particle's surrounding medium increases or when a substrate is presented. The influences of wave polarizations, the incident angles of light, the composite silver and multiply-layers on the plasmon resonance are also reported. The numerical simulation of optical spectra is a very useful tool for nanoparticle growth and characterization. (fundamental areas of phenomenology(including applications))

  14. A theoretical study on free monopolar spacial change

    International Nuclear Information System (INIS)

    Camargo, P.C. de.

    1975-01-01

    Assuming planar symmetry and an arbitrary charge distribution that spreads through the sample, the one-carrier free-space-charge motion is studied in insulators solids. Using the method of characteristics we can reduce the problem to the resolution of a system of two ordinary first order differential equations. Results are applied to linear, exponential and S.C.L. current charge distributions, under short-circuit conditions. The charge distribution for several times and the discharge currents are presented. The results are compared with those from an approximated method, based on variational principles. (author) [pt

  15. 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)

  16. Experimental and theoretical study of cascade solar stills in Iran

    International Nuclear Information System (INIS)

    Tabrizi, F.F.; Sharak, A.Z.

    2009-01-01

    Due to low annual rainfall, most of Iran is dominated by arid and semi-arid areas. The solar radiation intensity is extremely high in most of the country. The need to produce fresh water from brackish water is considerably high, especially in dry regions. Desalination of brackish water may become a competitive potential water resource to meet potable water demand, and as the price of oil goes higher, using solar energy for water desalinisation becomes more economical. This paper presented a study that involved mathematical modeling of the first solar still in Iran. The cumulative fresh water production and water temperature were calculated as a function of time. The obtained results were verified by one month daily-based experimental data. The paper also provided background information on the Koshk village, situated in the south part of Iran near Badar Abbas city. Various investigations regarding meteorological conditions, economical considerations, and technical and operational appropriateness demonstrated that the cascade solar still is suitable for desalination of brackish water. 100 solar stills were installed at the site to provide potable water for a nearby village. It was concluded that the model could be used to simulate and optimize the effective design parameters in future studies. 6 refs., 7 figs

  17. Hydroxyl radical induced transformation of phenylurea herbicides: A theoretical study

    International Nuclear Information System (INIS)

    Mile, Viktória; Harsányi, Ildikó; Kovács, Krisztina; Földes, Tamás; Takács, Erzsébet; Wojnárovits, László

    2017-01-01

    Aromatic ring hydroxylation reactions occurring during radiolysis of aqueous solutions are studied on the example of phenylurea herbicides by Density Functional Theory calculations. The effect of the aqueous media is taken into account by using the Solvation Model Based on Density model. Hydroxyl radical adds to the ring because the activation free energies (0.4–47.2 kJ mol −1 ) are low and also the Gibbs free energies have high negative values ((−27.4) to (−5.9) kJ mol −1 ). According to the calculations in most of cases the ortho- and para-addition is preferred in agreement with the experimental results. In these reactions hydroxycyclohexadienyl type radicals form. In a second type reaction, when loss of chlorine atom takes place, OH/Cl substitution occurs without cyclohexadienyl type intermediate. - Highlights: • Attack of • OH to aniline, phenol, fenuron, monuron, diuron was studied by DFT. • Ortho-para directing is suggested with –NH 2 , –OH and –NHCON(CH 3 ) 2 groups. • • OH addition to the ring gives hydroxycyclohexadienyl radical. • Attack at C-Cl leads to • OH/Cl substitution without cyclohexadienyl intermediate.

  18. Theoretical study of reactions at the electrode-electrolyte interface

    International Nuclear Information System (INIS)

    Halley, J.W.

    1994-01-01

    Electron transfer rates are predicted by numerical methods, in collaboration with ANL. Emphasis is on electron transfer involving ions known to be important in enhancing stress corrosion cracking in light water reactors and on electron transfer at oxide surfaces. We have completed studies of the ferrous-ferric electron transfer rate in which effects of electric field, entropic effects in the free energy and quantum effects are included for the first time in the calculation of the rate of an electrochemical (heterogeneous) reaction rate. These new results confirm assumptions made in earlier calculations. The ferric ion has been modelled in a dissociable polarizable model showing the six-fold coordination of this ion in aqueous solution is stabilized by the three body interactions arising from the polarizability of water. In our studies of oxides, we have completed a Hartree self consistent calculation of the electronic structure of fayalite. The calculation utilizes a new method which takes phenomenological account of local electron correlations which have plagued electronic structure calculations of oxides for a long time. No electronic structure calculation of fayalite has been previously reported to our knowledge. Similar methods have been used to calculate the electronic structure of a vacancy in rutile (TiO 2 ). Results show that the screening donor electrons are anisotropically distributed around the vacancy

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

    Science.gov (United States)

    Morales, Javier; Günther, Germán; Zanocco, Antonio L; Lemp, Else

    2012-01-01

    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.

  20. Singlet Oxygen Reactions with Flavonoids. A Theoretical – Experimental Study

    Science.gov (United States)

    Morales, Javier; Günther, Germán; Zanocco, Antonio L.; Lemp, Else

    2012-01-01

    Detection of singlet oxygen emission, λmax = 1270 nm, following laser excitation and steady-state methods were employed to measure the total reaction rate constant, kT, and the reactive reaction rate constant, kr, for the reaction between singlet oxygen and several flavonoids. Values of kT determined in deuterated water, ranging from 2.4×107 M−1s−1 to 13.4×107 M−1s−1, for rutin and morin, respectively, and the values measured for kr, ranging from 2.8×105 M−1s−1 to 65.7×105 M−1s−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. PMID:22802966

  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. A Initio Theoretical Studies of Surfaces of Semiconductors

    Science.gov (United States)

    Wang, Jing

    1993-01-01

    The first semiconductor which we study with these techniques is the archetypal elemental semiconductor, silicon. We present the first extensive study of point defects on Si(100). We identify the principal defects and two primary mechanisms responsible for their dominance: the need to eliminate dangling bonds on the surface and the need to compensate the strain induced by topological effects. Furthermore, we present evidence that the presence of point defects on the Si(100) surface is not intrinsic to the ground state of the surface as a stress relieving mechanism but rather is due merely to thermal fluctuations. We address materials issues associated with the identification of the lowest energy surfaces of GaAs and the determination of the geometric structure of a GaAs crystallite growing freely in three dimensions. The fracture energies associated with (110), (100) and (111) interface planes are calculated and a Wulff construction indicates that an ideal stoichiometric GaAs crystal should be terminated with (110) surfaces. We investigate the more complex issues that arise on surfaces when aspects of these two semiconductors are mixed. We investigate the problem of growing GaAs on the Si(100) surface and demonstrate how and why the most fundamental properties of the resulting bulk GaAs material, such as its crystalline orientation, may depend sensitively on the interplay between growth conditions such as temperature and the properties of the Si surface. For stepped Si(100) -As, we show that the growth of As directly on top of the Si surface produces a metastable state, while the replacement of the original top Si layer leads to a lower energy configuration, with the rearrangement of the surface driven by the relaxation of stress by surface steps. Finally, we study delta -doping, where one attempts to grow a single layer of Si on a GaAs surface before continuing with the growth of bulk GaAs. We shall employ a slightly different modality of the ab initio approach. We

  3. Theoretical study about L-arginine complexes formation with thiotriazolin

    Directory of Open Access Journals (Sweden)

    L. I. Kucherenko

    2017-02-01

    Full Text Available Brain vascular diseases are one of the leading causes of morbidity, mortality and disability of population in the industrialized countries of the world. An important element of this problem’s solution is the creation of new highly effective and safe drugs, which would lead to mortality reduction, to increase in life expectancy and quality of life. Therefore it is interesting to create a new combined drug based on L-arginine and thiotriazolin. Purpose of the study: to consider the possible structure and energy characteristics of complexes formed by L-arginine, 3-methyl-1,2,4-triazolyl-5-thioacetate (MTTA and morpholine. Calculation method. The initial approximation to the complex geometry was obtained using molecular docking with the help of AutoDock Vina program. The obtained ternary complexes were pre-optimized by semi-empirical PM7 method with modeling the impact of the environment by COSMO method. The calculations were carried out using MOPAC2012 program. Then they were optimized by B97-D3/SVP + COSMO (Water dispersion-corrected DFT-D with geometrical spreading correction on insufficiency of gCP basis set. A more accurate calculation of the solvation energy was conducted by SMD. The calculations by density functional method were carried out using the ORCA 3.0.3 software. Energy complex formation in solution was calculated as the difference of the Gibbs free energy of the solvated complex and its individual components. Results. Quantum chemical calculations show, that thiotriazolin and L-arginine are able to form ternary complexes, where molecules are linked by multiple hydrogen bonds. The calculation data suggest, that studied complexes are thermodynamically unstable in solution. The energies of them are positive, but rather low despite charge gain of a number of intermolecular hydrogen bonds. Finding. Based on the results of the conducted quantum-chemical study of a three components system (MTTA, morpholine, and L-arginine it is possible

  4. Theoretical Study of Watershed Eco-Compensation Standards

    Science.gov (United States)

    Yan, Dandan; Fu, Yicheng; Liu, Biu; Sha, Jinxia

    2018-01-01

    Watershed eco-compensation is an effective way to solve conflicts over water allocation and ecological destruction problems in the exploitation of water resources. Despite an increasing interest in the topic, the researches has neglected the effect of water quality and lacked systematic calculation method. In this study we reviewed and analyzed the current literature and proposedatheoretical framework to improve the calculation of co-compensation standard.Considering the perspectives of the river ecosystems, forest ecosystems and wetland ecosystems, the benefit compensation standard was determined by the input-output corresponding relationship. Based on the opportunity costs related to limiting development and water conservation loss, the eco-compensation standard was calculated.In order to eliminate the defects of eco-compensation implementation, the improvement suggestions were proposed for the compensation standard calculation and implementation.

  5. 1,2-Propanediol. Comprehensive experimental and theoretical study

    International Nuclear Information System (INIS)

    Verevkin, Sergey P.; Emel'yanenko, Vladimir N.; Nell, Gernot

    2009-01-01

    The standard (p 0 =0.1MPa) molar enthalpy of formation at the temperature 298.15 K of the liquid 1,2-propanediol was measured using combustion calorimetry. Molar enthalpies of vaporization of isomeric 1,2-propanediols were obtained from the temperature dependence of the vapor pressure measured by the transpiration method. Thermochemical investigations of 1,2-ethanediol and 1,2-propanediol available in the literature were collected and combined with own experimental results. This collection together with the new experimental results reported here has helped to resolve contradictions in the available sublimation enthalpies data and to recommend consistent and reliable set of vaporization and formation enthalpies for both diols under study. Ab initio calculations of gaseous molar enthalpy of formation of 1,2-ethanediol and 1,2-propanediol have been performed using the G3MP2 method and results are in excellent agreement with the selected experimental data.

  6. Theoretical study of the elastic properties of titanium nitride

    Institute of Scientific and Technical Information of China (English)

    Jingdong CHEN; Yinglu ZHAO; Benhai YU; Chunlei WANG; Deheng SHI

    2009-01-01

    The equilibrium lattice parameter, relative volume V/Vo, elastic constants Cij, and bulk modulus of titanium nitride are successfully obtained using the ab initio plane-wave pseudopotential (PW-PP) method within the framework of density functional theory. The quasi-harmonic Debye model, using a set of total energy vs molar volume obtained with the PW-PP method, is applied to the study of the elastic properties and vibrational effects. We analyze the relationship between the bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure and decreases with increasing temperature. Moreover, the Debye temperature is determined from the non-equilibrium Gibbs func-tions.

  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 and computational studies in intermediate energy nuclear physics

    International Nuclear Information System (INIS)

    Elster, C.

    1993-08-01

    The research includes applications of many-body scattering theory to nuclear systems and studies of few-body systems described by effective hadronic field theories. Progress was made in bringing all first-order effects into the nonrelativistic elastic nucleon-nucleus scattering in a consistent fashion. This work is directed towards completely and reliably calculating the first-order term in a Watson expansion including a modification through the nulear medium. The research effort in few-body physics was concentrated on nucleon-nucleon (NN) scattering below pion production threshold, where recent measurements indicated that the backward-angle neutron-proton (np) differential cross section may show sensitivity to the size of the pion-nucleon coupling constant

  9. Theoretical study of lithium clusters by electronic stress tensor

    International Nuclear Information System (INIS)

    Ichikawa, Kazuhide; Nozaki, Hiroo; Komazawa, Naoya; Tachibana, Akitomo

    2012-01-01

    We study the electronic structure of small lithium clusters Li_n (n = 2 ∼ 8) using the electronic stress tensor. We find that the three eigenvalues of the electronic stress tensor of the Li clusters are negative and degenerate, just like the stress tensor of liquid. This leads us to propose that we may characterize a metallic bond in terms of the electronic stress tensor. Our proposal is that in addition to the negativity of the three eigenvalues of the electronic stress tensor, their degeneracy characterizes some aspects of the metallic nature of chemical bonding. To quantify the degree of degeneracy, we use the differential eigenvalues of the electronic stress tensor. By comparing the Li clusters and hydrocarbon molecules, we show that the sign of the largest eigenvalue and the differential eigenvalues could be useful indices to evaluate the metallicity or covalency of a chemical bond.

  10. On flaw tolerance of nacre: a theoretical study

    Science.gov (United States)

    Shao, Yue; Zhao, Hong-Ping; Feng, Xi-Qiao

    2014-01-01

    As a natural composite, nacre has an elegant staggered ‘brick-and-mortar’ microstructure consisting of mineral platelets glued by organic macromolecules, which endows the material with superior mechanical properties to achieve its biological functions. In this paper, a microstructure-based crack-bridging model is employed to investigate how the strength of nacre is affected by pre-existing structural defects. Our analysis demonstrates that owing to its special microstructure and the toughening effect of platelets, nacre has a superior flaw-tolerance feature. The maximal crack size that does not evidently reduce the tensile strength of nacre is up to tens of micrometres, about three orders higher than that of pure aragonite. Through dimensional analysis, a non-dimensional parameter is proposed to quantify the flaw-tolerance ability of nacreous materials in a wide range of structural parameters. This study provides us some inspirations for optimal design of advanced biomimetic composites. PMID:24402917

  11. 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......Three space heating systems (floor heating with different floor covering resistances, radiator heating with different working temperatures, warm-air heating with and without heat recovery) were compared using a natural gas fired condensing boiler as the heat source. For the floor heating systems...... 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...

  12. Theoretical nuclear reaction and structure studies using hyperons and photons

    International Nuclear Information System (INIS)

    Cotanch, S.R.

    1992-01-01

    Research in three principal areas is summarized: (1) Work in elementary hadron structure seeks to further the understanding of hadron structure within the framework of quantum chromodynamics (QCD) and QCD-based models. A comparative study of meson properties employed three relativistic models: an extended Dziembowski model, a generalized light-front approach, and a completely covariant null plane approach. (2) Work on the electromagnetic production of strangeness addressed systems involving the strange quark (hyperons) and hyperon electromagnetic production and radiative capture processes. (3) In the work on medium-energy photonuclear reactions, a large-scale continuum shell-model calculation was performed for (γ,N) and (N,γ) reactions at low and medium energies spanning the Δ isobar region

  13. Theoretical Study of Sodium-Water Surface Reaction Mechanism

    Science.gov (United States)

    Kikuchi, Shin; Kurihara, Akikazu; Ohshima, Hiroyuki; Hashimoto, Kenro

    Computational study of the sodium-water reaction at the gas (water) - liquid (sodium) interface has been carried out using the ab initio (first-principle) method. A possible reaction channel has been identified for the stepwise OH bond dissociations of a single water molecule. The energetics including the binding energy of a water molecule on the sodium surface, the activation energies of the bond cleavages, and the reaction energies, have been evaluated, and the rate constants of the first and second OH bond-breakings have been compared. It was found that the estimated rate constant of the former was much larger than the latter. The results are the basis for constructing the chemical reaction model used in a multi-dimensional sodium-water reaction code, SERAPHIM, being developed by Japan Atomic Energy Agency (JAEA) toward the safety assessment of the steam generator (SG) in a sodium-cooled fast reactor (SFR).

  14. Theoretical study of sodium-water surface reaction mechanism

    International Nuclear Information System (INIS)

    Kikuchi, Shin; Kurihara, Akikazu; Ohshima, Hiroyuki; Hashimoto, Kenro

    2012-01-01

    Computational study of the sodium-water reaction at the gas (water) - liquid (sodium) interface has been carried out using the ab initio (first-principle) method. A possible reaction channel has been identified for the stepwise OH bond dissociations of a single water molecule. The energetics including the binding energy of a water molecule on the sodium surface, the activation energies of the bond cleavages, and the reaction energies, have been evaluated, and the rate constants of the first and second OH bond-breakings have been compared. It was found that the estimated rate constant of the former was much larger than the latter. The results are the basis for constructing the chemical reaction model used in a multi-dimensional sodium-water reaction code, SERAPHIM, being developed by Japan Atomic Energy Agency (JAEA) toward the safety assessment of the steam generator (SG) in a sodium-cooled fast reactor (SFR). (author)

  15. Theoretical and experimental studies for optimization of PCRV top closures

    International Nuclear Information System (INIS)

    Ottosen, N.S.; Andersen, S.I.

    1975-01-01

    The results from the remaining part of the parameter study and the preparations for the verification of an optimized design are presented. Three models have been made in the same scale and with the same depth to span ratio α as the low LM-3 model from the first investigation, i.e. α=0.35. The model LM-5 was provided with reinforcement in the tensile zone, the upper part of the closure. This reinforcement did not influence the stresses and strains in the load carrying concrete, and the dome failed at the same pressure as in the unreinforced model LM-3. However, the closure did not disintegrate, but failed due to large overall deformations causing seal leakage. In the model LM-6, the inverted dome, which is formed at higher loads as demonstrated in LM-3, was reinforced perpendicular to the supposed middle surface. This reinforcement proved to be effective, giving the dome a higher ultimate load capacity. The LM-6 test stopped due to a circumferential crack in the flange. Finally, the unreinforced LM-7 closure was tested to failure. Apart from minor changes in the flange, LM-7 was identical to LM-3 except for the excavated upper part of the concrete, which in LM-3 formed the heavily cracked tensile zone. The ultimate load and the failure mode observed for this closure were the same as for the LM-3. The experimental results are compared to finite element calculations, in which plasticity and cracking of the concrete are taken into account, and the influence of different material models for the concrete is investigated. A unique failure criterion, which includes failure of the concrete for both tensile and compressive stresses in the same mathematical expression, is proposed. Based on the results obtained from the parameter study, a new closure design is proposed, which is optimized with respect to the requirements at service conditions and ultimate load

  16. A theoretical study of cylindrical ultrasound transducers for intracavitary hyperthermia

    International Nuclear Information System (INIS)

    Lin, W.-L.; Fan, W.-C.; Yen, J.-Y.; Chen, Y.-Y.; Shieh, M.-J.

    2000-01-01

    Purpose: The purpose of this paper was to examine the heating patterns and penetration depth when a cylindrical ultrasound transducer is employed for intracavitary hyperthermia treatments. Methods and Materials: The present study employs a simulation program based on a simplified power deposition model for infinitely long cylindrical ultrasound transducers. The ultrasound power in the tissue is assumed to be exponentially attenuated according to the penetration depth of the ultrasound beam, and a uniform attenuation for the entire treatment region is also assumed. The distribution of specific absorption rate (SAR) ratio (the ratio of SAR for a point within the tissue to that for a specific point on the cavity surface) is used to determine the heating pattern for a set of given parameters. The parameters considered are the ultrasound attenuation in the tissue, the cavity size, and the transducer eccentricity. Results: Simulation results show that the ultrasound attenuation in the tissue, the cavity size, and the transducer eccentricity are the most influential parameters for the distribution of SAR ratio. A low frequency transducer located in a large cavity can produce a much better penetration. The cavity size is the major parameter affecting the penetration depth for a small cavity size, such as interstitial hyperthermia. The heating pattern can also be dramatically changed by the transducer eccentricity and radiating sector. In addition, for a finite length of cylindrical transducer, lower SAR ratio appears in the regions near the applicator's edges. Conclusion: The distribution of SAR ratio indicates the relationship between the treatable region and the parameters if an appropriate threshold of SAR ratio is taken. The findings of the present study comprehend whether or not a tumor is treatable, as well as select the optimal driving frequency, the appropriate cavity size, and the eccentricity of a cylindrical transducer for a specific treatment

  17. Theoretical study of hydrogen-bridged beryllium compounds

    International Nuclear Information System (INIS)

    Hashimoto, Kenro; Osamura, Yoshihiro; Iwata, Suehiro

    1986-01-01

    Ab initio closed-shell SCF method, combined with the energy gradient technique, was applied to study the molecular structures and the stability of (i) beryllium dihydride and its polymers (BeH 2 ) n (n = 1 to 5), and of (ii) monosubstituted beryllium hydrides HBeX (X = BH 2 , CH 3 , NH 2 , OH, F and Cl). Basis set dependence on the geometries and the force constants of BeH 2 and (BeH 2 ) 2 was carefully examined. The minimal basis set gives us a qualitative picture for chemical bonding of beryllium, though at least the split-valence type basis set is needed to obtain quantitative results. The effect of the electron correlation on the dimerization energy of BeH 2 was studied with SDCI and MP3 methods and was not so important as on the dimerization energy of Be atom. The dimer formation of BeH 2 results from the strong orbital interaction between a σ orbital (HOMO) of one of BeH 2 and a vacant 2p π orbital (LUMO) of the other. The energy gain from (BeH 2 ) n to (BeH 2 ) n+1 was almost constant for n = 2, 3, and 4 (about 120 kJ/mol) and it is larger than that from BeH 2 to (BeH 2 ) 2 (about 80 kJ/mol). This result means that in the chemical bonding of Be atom the sp 3 hybridization is more favorable than the sp 2 hybridization, and the sp 2 is more than the sp hybridization. With STO-3G and 3 - 21G basis sets the molecular structures of a series of monosubstituted beryllium hydrides and their dimers were determined, and the vibrational frequencies were evaluated for them. Bond lengths between a Be atom and a neighboring atom become shorter as the electronegativity of the neighboring atom increases. In particular, the bonding with oxygen is found to be very strong. These hydrides tends to dimerize, and the dimerization energy is about 60 ∼ 100 kJ/mol, when the bridged atoms are hydrogen atoms, irrespective of the terminal substituents. (author)

  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 on onset of cubic distortion product otoacoustic emissions

    Science.gov (United States)

    Vencovský, Václav; Vetešník, Aleš

    2018-05-01

    The distortion product otoacoustic emissions (DPOAEs) are generated when the cochlea is stimulated by two pure tones with different frequencies f1 and f2. Onset of the DPOAE amplitude may have a nonmonotonic complex shape when the f2 is pulsed during a stationary f1 input. Observed complexities have been explained as (1) due to the secondary source of the DPOAE at the distortion product (DP) characteristic site, and (2) due to the spatial distribution of DP sources with different phases. There is also a third possibility that the complexities are due to the suppression of the f1 basilar membrane (BM) response during the f2 onset. In this study, a hydrodynamic cochlea model is used to examine influence of f1 suppression on the time course of DPOAE onset. In particular, a set of simulations was performed for frequency ratio f2/f1 = 1.26 and various levels of the primary tones (L1 and L2=30-70 dB SPL) to determine the relationship between time dependencies of the DPOAE onset and the suppression of the f1 BM response. The model predicts that suppression of the f1 BM response can cause suppression of DPOAE amplitude during the onset period.

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

    International Nuclear Information System (INIS)

    Aucar, I. Agustín; Gomez, Sergio S.; Giribet, Claudia G.; Ruiz de Azúa, Martín C.

    2014-01-01

    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 + (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 + systems. Only for the sixth-row Rn atom a significant deviation of this relation is found

  1. Theoretical studies of superconductivity in doped BaCoSO

    Science.gov (United States)

    Qin, Shengshan; Li, Yinxiang; Zhang, Qiang; Le, Congcong; Hu, Jiangping

    2018-06-01

    We investigate superconductivity that may exist in the doped BaCoSO, a multi-orbital Mott insulator with a strong antiferromagnetic ground state. The superconductivity is studied in both t-J type and Hubbard type multi-orbital models by mean field approach and random phase approximation (RPA) analysis. Even if there is no C 4 rotational symmetry, it is found that the system still carries a d-wave like pairing symmetry state with gapless nodes and sign changed superconducting order parameters on Fermi surfaces. The results are largely doping insensitive. In this superconducting state, the three {t_{{2_g}}} orbitals have very different superconducting form factors in momentum space. In particular, the intra-orbital pairing of the {d_{{x^2} - {y^2}}} orbital has an s-wave like pairing form factor. The two methods also predict very different pairing strength on different parts of Fermi surfaces. These results suggest that BaCoSO and related materials can be a new ground to test and establish fundamental principles for unconventional high temperature superconductivity.

  2. Canister displacement in KBS-3V. A theoretical study

    International Nuclear Information System (INIS)

    Boergesson, Lennart; Hernelind, Jan

    2006-02-01

    The vertical displacement of the canister in the KBS-3V concept has been studied in a number of consolidation and creep calculations using the FE-program ABAQUS. The creep model used for the calculations is based on Singh-Mitchell's creep theory, which has been adapted to and verified for the buffer material MX-80 in earlier tests. A porous elastic model with Drucker-Prager plasticity has been used for the consolidation calculations. For simplicity the buffer has been assumed to be water saturated from start. In one set of calculations only the consolidation and creep in the buffer without considering the interaction with the backfill was studied. In the other set of calculations the interaction with the backfill was included for a backfill consisting of an in situ compacted mixture of 30% bentonite and 70% crushed rock. The motivation to also study the behaviour of the buffer alone was that the final choice of backfill material and backfilling technique is not made yet so that set of calculations simulates a backfill that has identical properties with the buffer. The two cases represent two extreme cases, one with a backfill that has a low stiffness and the lowest allowable swelling pressure and one that has the highest possible swelling pressure and stiffness. The base cases in the calculations correspond to the final average density at saturation of 2,000 kg/m 3 with the expected swelling pressure of 7 MPa in a buffer. In order to study the sensitivity of the system to loss in bentonite mass and swelling pressure seven additional calculations were done with reduced swelling pressure down to 80 kPa corresponding to a density at water saturation of about 1,500 kg/m 3 . The calculations included two stages, where the first stage models the swelling and consolidation that takes place in order for the buffer to reach force equilibrium. This stage takes place during the saturation phase and the subsequent consolidation/swelling phase. The second stage models the

  3. Canister displacement in KBS-3V. A theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Boergesson, Lennart [Clay Technology AB, Lund (Sweden); Hernelind, Jan [FEMTech AB, Vaesteraas (Sweden)

    2006-02-15

    The vertical displacement of the canister in the KBS-3V concept has been studied in a number of consolidation and creep calculations using the FE-program ABAQUS. The creep model used for the calculations is based on Singh-Mitchell's creep theory, which has been adapted to and verified for the buffer material MX-80 in earlier tests. A porous elastic model with Drucker-Prager plasticity has been used for the consolidation calculations. For simplicity the buffer has been assumed to be water saturated from start. In one set of calculations only the consolidation and creep in the buffer without considering the interaction with the backfill was studied. In the other set of calculations the interaction with the backfill was included for a backfill consisting of an in situ compacted mixture of 30% bentonite and 70% crushed rock. The motivation to also study the behaviour of the buffer alone was that the final choice of backfill material and backfilling technique is not made yet so that set of calculations simulates a backfill that has identical properties with the buffer. The two cases represent two extreme cases, one with a backfill that has a low stiffness and the lowest allowable swelling pressure and one that has the highest possible swelling pressure and stiffness. The base cases in the calculations correspond to the final average density at saturation of 2,000 kg/m{sup 3} with the expected swelling pressure of 7 MPa in a buffer. In order to study the sensitivity of the system to loss in bentonite mass and swelling pressure seven additional calculations were done with reduced swelling pressure down to 80 kPa corresponding to a density at water saturation of about 1,500 kg/m{sup 3}. The calculations included two stages, where the first stage models the swelling and consolidation that takes place in order for the buffer to reach force equilibrium. This stage takes place during the saturation phase and the subsequent consolidation/swelling phase. The second stage

  4. Thermochemical study of cyanopyrazines: Experimental and theoretical approaches

    International Nuclear Information System (INIS)

    Miranda, Margarida S.; Morais, Victor M.F.; Matos, M. Agostinha R.

    2006-01-01

    The standard (p - bar =0.1MPa) molar energy of combustion, at T=298.15K, of crystalline 2,3-dicyanopyrazine was measured by static bomb calorimetry, in oxygen atmosphere. The standard molar enthalpy of sublimation, at T=298.15K, was obtained by Calvet Microcalorimetry, allowing the calculation of the standard molar enthalpy of formation of the compound, in the gas phase, at T=298.15K: Δ f H m - bar (g)=(518.7+/-3.4)kJ.mol -1 . In addition, the geometries of all cyanopyrazines were obtained using density functional theory with the B3LYP functional and two basis sets: 6-31G* and 6-311G**. These calculations were then used for a better understanding of the relation between structure and energetics of the cyanopyrazine systems. These calculations also reproduce measured standard molar enthalpies of formation with some accuracy and do provide estimates of this thermochemical parameter for those compounds that could not be studied experimentally, namely the tri- and tetracyanopyrazines: the strong electron withdrawing cyano group on the pyrazine ring makes cyanopyrazines highly destabilized compounds

  5. Theoretical and experimental studies of a magnetically actuated valveless micropump

    International Nuclear Information System (INIS)

    Ashouri, Majid; Shafii, Mohammad Behshad; Moosavi, Ali

    2017-01-01

    This paper presents the prototype design, fabrication, and characterization of a magnetically actuated micropump. The pump body consists of three nozzle/diffuser elements and two pumping chambers connected to the ends of a flat-wall pumping cylinder. A cylindrical permanent magnet placed inside the pumping cylinder acts as a piston which reciprocates by using an external magnetic actuator driven by a motor. The magnetic piston is covered by a ferrofluid to provide self-sealing capability. A prototype composed of three bonded layers of polymethyl-methacrylate (PMMA) has been fabricated. Water has been successfully pumped at pressures of up to 750 Pa and flow rates of up to 700 µ l min −1 while working at the piston actuation frequency of 4 and 5 Hz, respectively. 3D numerical simulations are also carried out to study the performance of the pump. The best experimental and numerical volumetric efficiency of the pump are about 7 and 8%, respectively, at the piston speed of 0.03 m s −1 . The contactless external actuation feature of the design enables integration of the pump with other PMMA-based microfluidic systems with low cost and disposability. (paper)

  6. 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).

  7. Theoretical and numerical study of heat transfer deterioration in HPLWR

    International Nuclear Information System (INIS)

    Palko, D.; Anglart, H.

    2007-01-01

    A numerical investigation of the Heat Transfer Deterioration (HTD) phenomena is performed using the low-Re k - ω turbulence model. Steady state Reynolds-averaged Navier-Stokes equations are solved together with equations for the transport of enthalpy and turbulence. Equations are solved for the supercritical water flow at different pressures, using water properties from the standard IAPWS tables. All cases are extensively validated against experimental data. The influence of buoyancy on the HTD is demonstrated for different mass flow rates in the heated pipes. Numerical results prove that the RANS low-Re turbulence modeling approach is fully capable to simulate the heat transfer in pipes with the water flow at supercritical pressures. A study of buoyancy influence shows that for the low mass flow rates of coolant, the influence of buoyancy forces on the heat transfer in heated pipes is significant. For the high flow rates, buoyancy influence could be neglected and there are clearly other mechanisms causing the decrease in heat transfer at high coolant flow rates. (author)

  8. Theoretical study of the properties of BH3NH3

    International Nuclear Information System (INIS)

    Binkley, J.S.; Thorne, L.R.

    1983-01-01

    Borane monoammoniate (BH 3 NH 3 ) has been studied using several ab initio electronic structure methods and Gaussian basis sets. Equilibrium geometries have been computed at the Hartree--Fock level and, using the electron-correlated Moller--Plesset perturbation method, carried out to third order (MP3) with double-zeta polarized quality basis sets. The computed MP3 geometry is in close agreement with recent microwave data; electron correlation is found to be necessary for a proper description of the B--N distance. Hartree--Fock dipole moments and harmonic vibrational frequencies are presented and discussed. Moller--Plesset perturbation theory carried out to fourth order with triple-zeta plus polarization basis sets is used to compute a B--N dissociation energy of 34.7 kcal mol -1 and a (Hartree--Fock zero-point corrected) rotational barrier of 2.065 kcal mol -1 , which is in excellent agreement with the experimental value. Analysis of the dissociation energy as a function of perturbation order indicates that terms involving triple and quadruple substitutions are required in the dissociation energy

  9. Theoretical study for the interlamellar aminoalcohol functionalization of kaolinite

    International Nuclear Information System (INIS)

    Hou, Xin-Juan; Li, Huiquan; Liu, Qinfu; Cheng, Hongfei; He, Peng; Li, Shaopeng

    2015-01-01

    Graphical abstract: - Highlights: • The results indicated that aminoalcohols exist with a mixing of intercalation and grafting. • Aminoalcohols can form strong hydrogen bonds with Al octahedral sheet. • The interaction between aminoalcohols and Si tetrahedral sheet are mainly attributed by vdW force. • Aminoalcohols grafting or intercalating on kaolinite have strong reactivity as electron donors. - Abstract: Fundamental problems related to aminoalcohols intercalating on kaolinite were investigated by using density functional theory method. This study examines the adsorption modes of diethanolamine and triethanolamine on kaolinite, the role of hydrogen bonds and van der Waals (vdW) forces between aminoalcohols and interlayer of kaolinite, and the change of molecular orbital occupancies of functionalized kaolinite. Results show that functionalized kaolinite is physically intercalated and covalently grafted by aminoalcohols. Non-covalent interaction analysis provides a visualized description that intercalated aminoalcohols form strong hydrogen bonds with Al octahedral sheet, and the interaction between aminoalcohols and Si tetrahedral sheet is mainly attributed to weak vdW force. The analysis of molecular orbital occupancies for kaolinite complex showed that the functionalized kaolinite has strong chemical reactivity as electron donors on the sites of grafted or intercalated aminoalcohols for further chemical reaction with other materials

  10. Theoretical study of impurity effects in iron-based superconductors

    Science.gov (United States)

    Navarro Gastiasoro, Maria; Hirschfeld, Peter; Andersen, Brian

    2013-03-01

    Several open questions remain unanswered for the iron-based superconductors (FeSC), including the importance of electronic correlations and the symmetry of the superconducting order parameter. Motivated by recent STM experiments which show a fascinating variety of resonant defect states in FeSC, we adopt a realistic five-band model including electronic Coulomb correlations to study local effects of disorder in the FeSC. In order to minimize the number of free parameters, we use the pairing interactions obtained from spin-fluctuation exchange to determine the homogeneous superconducting state. The ability of local impurity potentials to induce resonant states depends on their scattering strength Vimp; in addition, for appropriate Vimp, such states are associated with local orbital- and magnetic order. We investigate the density of states near such impurities and show how tunneling experiments may be used to probe local induced order. In the SDW phase, we show how C2 symmetry-breaking dimers are naturally formed around impurities which also form cigar-like (pi,pi) structures embedded in the (pi,0) magnetic bulk phase. Such electronic dimers have been shown to be candidates for explaining the so-called nematogens observed previously by QPI in Co-doped CaFe2As2.

  11. Enhanced piezoelectricity of monolayer phosphorene oxides: a theoretical study.

    Science.gov (United States)

    Yin, Huabing; Zheng, Guang-Ping; Gao, Jingwei; Wang, Yuanxu; Ma, Yuchen

    2017-10-18

    Two-dimensional (2D) piezoelectric materials have potential applications in miniaturized sensors and energy conversion devices. In this work, using first-principles simulations at different scales, we systematically study the electronic structures and piezoelectricity of a series of 2D monolayer phosphorene oxides (POs). Our calculations show that the monolayer POs have tunable band gaps along with remarkable piezoelectric properties. The calculated piezoelectric coefficient d 11 of 54 pm V -1 in POs is much larger than those of 2D transition metal dichalcogenide monolayers and the widely used bulk α-quartz and AlN, and almost reaches the level of the piezoelectric effect in recently discovered 2D GeS. Furthermore, two other considerable piezoelectric coefficients, i.e., d 31 and d 26 with values of -10 pm V -1 and 21 pm V -1 , respectively, are predicted in some monolayer POs. We also examine the correlation between the piezoelectric coefficients and energy stability. The enhancement of piezoelectricity for monolayer phosphorene by oxidation will broaden the applications of phosphorene and phosphorene derivatives in nano-sized electronic and piezotronic devices.

  12. Benchmark thermodynamic properties of methylanisoles: Experimental and theoretical study

    International Nuclear Information System (INIS)

    Emel’yanenko, Vladimir N.; Zaitseva, Ksenia V.; Agapito, Filipe; Martinho Simões, José A.; Verevkin, Sergey P.

    2015-01-01

    Highlights: • Thermochemistry of 2-, 3-, and 4-methylanisoles was studied. • Liquid state enthalpies of formation were measured by calorimetry. • Vaporisation enthalpies were derived from by transpiration method. • Ab initio enthalpies of formation are in excellent agreement with experiment. • A new paradigm for obtaining thermochemistry of liquid compounds was suggested. - Abstract: Accurate standard molar enthalpy of formation values in the liquid phase can be obtained by combining high-level quantum chemistry values of gas-phase enthalpies of formation with experimentally determined enthalpies of vaporisation. The procedure is illustrated for 2-, 3-, and 4-methyl-anisoles. Using the W1-F12 and G4 quantum-chemical methods, the gas-phase enthalpies of formation of these compounds at T = 298.15 K were computed. Molar enthalpies of vaporisation for these isomers were measured by the transpiration method. Combining the experimental and the high-level ab initio values, the standard molar enthalpies of formation in the liquid phase for all three isomers were derived and compared with those determined for 2- and 4-methyl-anisoles by using combustion calorimetry

  13. Experimental and theoretical studies of metal vapor atoms

    International Nuclear Information System (INIS)

    Whitfield, S.B.; Wehlitz, Ralf; Martins, Michael

    2004-01-01

    Employing electron spectrometry in conjunction with tuneable synchrotron radiation, we will present a detailed examination of the photoionization dynamics of selected metal vapor atoms. In particular, this paper will focus on the relative partial cross sections of the atomic Li K-shell main and satellite (ionization with excitation) photoelectron lines in the region of the strong 1snln'l' autoionizing transitions, the atomic Sc 3d, 4s main and satellite photoelectron lines in the region of the 3p→3d giant resonance, and also the atomic Fe 3d, 4s main and satellite photoelectron lines in the same resonance region. Our experimental data for Sc and Fe will be compared to our state-of-the-art calculations based on the superposition of configuration method developed by Cowan (The Theory of Atomic Structure and Spectra. University of California Berkeley Press, Berkeley and Los Angeles, 1981). Our partial cross section measurements for Li and Sc will be complemented with measurements of the angular distribution parameter, β. In addition, our Li data will also be compared with recent R-matrix calculations (Phys. Rev. 57 (1998) 1045). In the case of Fe, we will also address the term dependent behavior of the partial cross sections on resonance. These results will highlight what can be achieved with today's technology and point the way towards future endeavors in the study of the photoionization dynamics of open-shell metal vapor atoms

  14. Theoretical design study of the MSFC wind-wheel turbine

    Science.gov (United States)

    Frost, W.; Kessel, P. A.

    1982-01-01

    A wind wheel turbine (WWT) is studied. Evaluation of the probable performance, possible practical applications, and economic viability as compared to other conventional wind energy systems is discussed. The WWT apparatus is essentially a bladed wheel which is directly exposed to the wind on the upper half and exposed to wind through multiple ducting on the lower half. The multiple ducts consist of a forward duct (front concentrator) and two side ducts (side concentrators). The forced rotation of the wheel is then converted to power through appropriate subsystems. Test results on two simple models, a paper model and a stainless steel model, are reported. Measured values of power coefficients over wind speeds ranging from 4 to 16 m/s are given. An analytical model of a four bladed wheel is also developed. Overall design features of the wind turbine are evaluated and discussed. Turbine sizing is specified for a 5 and 25 kW machine. Suggested improvements to the original design to increase performance and performance predictions for an improved WWT design are given.

  15. Experimental and theoretical study of solid solution stability under irradiation

    International Nuclear Information System (INIS)

    Cauvin, Richard.

    1981-08-01

    The behavior of dilute alloys (Al-Zn, Al-Ag, Al-Si, Al-Ge and Al-Mg) under 1 MeV electron irradiation has been studied in a high voltage electron microscope. A phenomenon of homogeneous precipitation induced by irradiation in undersaturated solid solutions (Al-Zn, Al-Ag and Al-Si) has been discovered; the observed precipitates are either coherent or incoherent, but never associated with point defect sinks. The solubility limit is a function of irradiation temperature and flux; but, under irradiation, it does not behave as a true thermal solubility limit (without irradiation). The existing theories (kinetic or strictly thermodynamic) do not account for this phenomenon. It is shown that the irreversibility of the mutual recombination between trapped vacancies and mixed interstitials is the driving force of this homogeneous precipitation. Using a dilute solid solution model, we show that, under irradiation, the homogeneous stationary state, stable from a strictly thermodynamic point of view, can be unstable when the recombination reaction is taken into account. The solubility limit under irradiation is calculated with a nucleation-growth model taking account for this effect; it is proportional to the thermal solubility limit without irradiation. This model explains all the experimental observations [fr

  16. Disclosure of minor mental health problems: an exploratory theoretical study.

    Science.gov (United States)

    Williams, B; Healy, D

    2001-07-01

    The aim of this study was to explore people's experiences, concerns and beliefs about disclosing minor mental health problems by focusing on the ways in which such disclosures are interpreted. Approximately half of people with mental health problems do not seek help. The decision to consult represents just one aspect of the process of revealing one's illness to others. People with mental health problems are known to be reluctant to reveal the existence of those problems through fear of how others might then view them. A qualitative approach was employed. In-depth interviews were carried out with 47 users and nonusers of community mental health services. Interviews were tape-recorded, transcribed and analysed. The data suggest that when people reveal minor mental health problems others interpret these in relation to a number of perceived contextual factors. These include perceptions of the severity and duration of any possible causes, the inner 'strength' of the person, the expected ability of the person to either solve or suppress the experience, and the form and context of the expression itself. The data presented included individuals who were seeking help for relatively 'minor' mental health problems (primarily depression and anxiety) and individuals who had no current mental health problems but routinely managed expressions of their own emotions. Throughout the data there appeared to be no distinct difference between these two groups other than one of the severity of psychological experience. The key elements involved in the interpretation of people's expressions of sadness were essentially the same as those involved in the interpretation of expressions of depression. An appreciation of these contextual factors influencing the interpretation and disclosure of minor mental health problems may aid the development of more person-centred mental health services and inform the content of health education in the mental health field.

  17. 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.

  18. 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.

  19. Absorption heat cycles. An experimental and theoretical study

    International Nuclear Information System (INIS)

    Abrahamsson, K.

    1993-09-01

    A flow sheeting programme, SHPUMP, was developed for simulating different absorption heat cycles. The programme consists of ten different modules which allow the user to construct his own absorption cycle. The ten modules configurate evaporators, absorbers, generators, rectifiers, condensers, solution heat exchangers, pumps, valves, mixers and splitters. Seven basic and well established absorption cycles are available in the configuration data base of the programme. A new Carnot model is proposed heat cycles. Together with exergy analysis, general equations for the Carnot coefficient of performance and equations for thermodynamic efficiency, exergetic efficiency and exergy index, are derived, discussed and compared for both absorption heat pumps and absorption heat transformers. Utilizing SHPUMP, simulation results are presented for different configurations where absorption heat cycles are suggested to be incorporated in three different unit operations within both pulp and paper and oleochemical industries. One of the application studies reveled that an absorption heat transformer incorporated with an evaporation plant in a major pulp and paper industry, would save 18% of the total prime energy consumption in one of the evaporation plants. It was also concluded that installing an absorption heat pump in a paper drying plant would result in steam savings equivalent to 12 MW. An experimental absorption heat transformer unit operating with self-circulation has been modified and thoroughly tested. A reference heat transformer plant has been designed and installed in a major pulp and paper mill where it is directly incorporated with one of the evaporation plants. Preliminary plant operation data are presented. 72 refs, 63 figs, 33 tabs

  20. 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.

  1. Theoretical studies in nuclear reactions and nuclear structure

    International Nuclear Information System (INIS)

    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 + e - problem and heavy ion dynamics

  2. 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.

  3. Experimental and theoretical studies of d-dot

    International Nuclear Information System (INIS)

    Ishida, Takekazu; Fujii, Masaki; Abe, Taiji; Yamamoto, Masuo; Miki, Shigehito; Kawamata, Shuichi; Satoh, Kazuo; Yotsuya, Tsutomu; Kato, Masaru; Machida, Masahiko; Koyama, Tomio; Terashima, Takahito; Tsukui, Shigeki; Adachi, Motoaki

    2006-01-01

    We propose the idea of d-dot, where a d-wave superconducting dot is embedded in s-wave matrix. Spontaneous half vortices should appear in the four corners of the d-dot [M. Kato, M. Ako, M. Machida, T. Koyama, T. Ishida, Physica C 412-414 (2004) 352; M. Ako, M. Kato, M. Machida, T. Koyama, T. Ishida, Physica C 412-414 (2004) 544; M. Fujii, T. Abe, H. Yoshikawa, S. Miki, S. Kawamata, K. Satoh, T. Yotsuya, M. Kato, M. Machida, T. Koyama, T. Terashima, S. Tsukui, M. Adachi, T. Ishida, Physica C 426-431 (2005) 104]. Symmetric geometry and the fourfold symmetry of the d-dot would be suitable as a building block for constructing the novel physical systems. The phase dynamics of a closed 0-π junction, which can be realized in a small d x 2 -y 2 -dot, is mapped on a quantum two-level system when the system size is small enough. Using two-component Ginzburg-Landau equation, we study the physical properties of d-dots systematically. We prepare epitaxial YBa 2 Cu 3 O 7 (YBCO) films of thickness 100nm on SrTiO 3 substrates using a laser ablation apparatus. The d-dot is fabricated by a photolithography, electron beam lithography EB and an electron cyclotron resonance (ECR) etching, a focused ion beam microscope, and a lift-off technique. Local vortex profile is investigated using a SQUID microscope when d-dot is cooled in zero field

  4. Experimental and theoretical study of radon levels in a house

    International Nuclear Information System (INIS)

    Ameon, R.; Dupuis, M.; Marie, L.; Diez, O.; LionS, J.; Tymen, G.

    2006-01-01

    Full text of publication follows: Radon being a radioactive gas of natural origin is omnipresent everywhere at the surface of earth. It is created by the radium decay issued from the uranium contained in the earth crust and more specifically in granitic and volcanic subsoils. Because of the dilution due to air masses, its concentration in open air is low. On the other hand, radon may accumulate in the confined atmosphere of buildings and achieve high concentration levels. Across France, it has been estimated that 300 000 individual dwellings present concentration higher than the French reference level of 400 Bq.m -3 and that 60 000 other ones would exhibit concentration above 1 000 Bq.m -3 , the French warning threshold. Indoor radon concentration may vary significantly for various reasons, including design of buildings, radium content and texture of the soil in contact with the building's slab and walls, the under pressure value between the inside and outside and the fresh air supply rate. These considerations have led the I.R.S.N. to develop a code called R.A.D.O.N. 2 for conducting simple and methodical studies of indoor radon concentrations, to take into account the above-mentioned factors. But, the achievement of an effective diagnosis and risk management -aiding tool requires to first check its validity on the phenomenological model at the origin of the code. A 3-year experimental follow-up was, thus, conducted within an unoccupied house built on an uranium-bearing geological formation. After characterization of the subsoil, the instrumentation was implemented on site to continuously monitor the following parameters: - the radon source term in the building (exhalation rate of 222 Rn at the ground/building interface and at soil surface, radon concentration at the soil and in outdoor air), - the radon penetration by advection (differential pressure in the house basement), - the driving mechanisms for natural ventilation in the house (weather conditions, indoor

  5. Experimental and theoretical study of radon levels in a house

    Energy Technology Data Exchange (ETDEWEB)

    Ameon, R.; Dupuis, M.; Marie, L.; Diez, O.; LionS, J. [Institute for Radiological Protection and Nuclear Safety, Fontenay-aux-roses (France); Tymen, G. [LARAAH, Universite de Bretagne Occidentale, Brest (France)

    2006-07-01

    Full text of publication follows: Radon being a radioactive gas of natural origin is omnipresent everywhere at the surface of earth. It is created by the radium decay issued from the uranium contained in the earth crust and more specifically in granitic and volcanic subsoils. Because of the dilution due to air masses, its concentration in open air is low. On the other hand, radon may accumulate in the confined atmosphere of buildings and achieve high concentration levels. Across France, it has been estimated that 300 000 individual dwellings present concentration higher than the French reference level of 400 Bq.m{sup -3} and that 60 000 other ones would exhibit concentration above 1 000 Bq.m{sup -3}, the French warning threshold. Indoor radon concentration may vary significantly for various reasons, including design of buildings, radium content and texture of the soil in contact with the building's slab and walls, the under pressure value between the inside and outside and the fresh air supply rate. These considerations have led the I.R.S.N. to develop a code called R.A.D.O.N. 2 for conducting simple and methodical studies of indoor radon concentrations, to take into account the above-mentioned factors. But, the achievement of an effective diagnosis and risk management -aiding tool requires to first check its validity on the phenomenological model at the origin of the code. A 3-year experimental follow-up was, thus, conducted within an unoccupied house built on an uranium-bearing geological formation. After characterization of the subsoil, the instrumentation was implemented on site to continuously monitor the following parameters: - the radon source term in the building (exhalation rate of {sup 222}Rn at the ground/building interface and at soil surface, radon concentration at the soil and in outdoor air), - the radon penetration by advection (differential pressure in the house basement), - the driving mechanisms for natural ventilation in the house (weather

  6. 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

  7. Theoretical Study of Spin Crossover in 30 Iron Complexes.

    Science.gov (United States)

    Kepp, Kasper P

    2016-03-21

    Iron complexes are important spin crossover (SCO) systems with vital roles in oxidative metabolism and promising technological potential. The SCO tendency depends on the free energy balance of high- and low-spin states, which again depends on physical effects such as dispersion, relativistic effects, and vibrational entropy. This work studied 30 different iron SCO systems with experimentally known thermochemical data, using 12 different density functionals. Remarkably general entropy-enthalpy compensation across SCO systems was identified (R = 0.82, p = 0.002) that should be considered in rational SCO design. Iron(II) complexes displayed higher ΔH and ΔS values than iron(III) complexes and also less steep compensation effects. First-coordination sphere ΔS values computed from numerical frequencies reproduce most of the experimental entropy and should thus be included when modeling spin-state changes in inorganic chemistry (R = 0.52, p = 3.4 × 10(-3); standard error in TΔS ≈ 4.4 kJ/mol at 298 K vs 16 kJ/mol of total TΔS on average). Zero-point energies favored high-spin states by 9 kJ/mol on average. Interestingly, dispersion effects are surprisingly large for the SCO process (average: 9 kJ/mol, but up to 33 kJ/mol) and favor the more compact low-spin state. Relativistic effects favor low-spin by ∼9 kJ/mol on average, but up to 24 kJ/mol. B3LYP*, TPSSh, B2PLYP, and PW6B95 performed best for the typical calculation scheme that includes ZPE. However, if relativistic and dispersion effects are included, only B3LYP* remained accurate. On average, high-spin was favored by LYP by 11-15 kJ/mol relative to other correlation functionals, and by 4.2 kJ/mol per 1% HF exchange in hybrids. 13% HF exchange was optimal without dispersion, and 15% was optimal with all effects included for these systems.

  8. 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.

  9. Experimental and Theoretical Study of Microturbine-Based BCHP System

    International Nuclear Information System (INIS)

    Fairchild, P.D.

    2001-01-01

    On-site and near-site distributed power generation (DG), as part of a Buildings Cooling, Heating and Power (BCHP) system, brings both electricity and waste heat from the DG sources closer to the end user's electric and thermal loads. Consequently, the waste heat can be used as input power for heat-activated air conditioners, chillers, and desiccant dehumidification systems; to generate steam for space heating; or to provide hot water for laundry, kitchen, cleaning services and/or rest rooms. By making use of what is normally waste heat, BCHP systems meet a building's electrical and thermal loads with a lower input of fossil fuel, yielding resource efficiencies of 40 to 70% or more. To ensure the success of BCHP systems, interactions of a DG system-such as a microturbine and thermal heat recovery units under steady-state modes of operation with various exhaust back pressures-must be considered. This article studies the performance and emissions of a 30-kW microturbine over a range of design and off-design conditions in steady-state operating mode with various back pressures. In parallel with the experimental part of the project, a BCHP mathematical model was developed describing basic thermodynamic and hydraulic processes in the system, heat and material balances, and the relationship of the balances. to the system configuration. The model can determine the efficiency of energy conversion both for an individual microturbine unit and for the entire BCHP system for various system configurations and external loads. Based on actual data Tom a 30-kW microturbine, linear analysis was used to obtain an analytical relationship between the changes in the thermodynamic and hydraulic parameters of the system. The actual data show that, when the backpressure at the microturbine exhaust outlet is increased to the maximum of 7 in. WC (0.017 atm), the microturbine's useful power output decreases by from 3.5% at a full power setting of 30 kW to 5.5% at a one-third power setting (10

  10. 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

  11. For a new dialogue between theoretical and empirical studies in evo-devo

    Directory of Open Access Journals (Sweden)

    Giuseppe eFusco

    2015-08-01

    Full Text Available Despite its potentially broad scope, current evo-devo research is largely dominated by empirical developmental studies, whereas comparably little role is played by theoretical research. I argue that this represents an obstacle to a wider appreciation of evo-devo and its integration within a more comprehensive evolutionary theory, and that this situation is causally linked to a limited exchange between theoretical and experimental studies in evo-devo. I discuss some features of current theoretical work in evo-devo, highlighting some possibly concurring impediments to an effective dialogue with experimental studies. Finally, I advance two suggestions for enhancing fruitful cross-fertilization between theoretical and empirical studies in evo-devo: i to broaden the scope of evo-devo beyond its current conceptualization, teaming up with other variational approaches to the study of evolution, and ii to develop more effective forms of scientific interaction and communication.

  12. Theoretical studies in nuclear reaction and nuclear structure. Final report, January 1, 1975--June 30, 1976

    International Nuclear Information System (INIS)

    Banerjee, M.K.; Griffin, J.J.

    1977-07-01

    Progress in theoretical research is reported under the following readings: (1) few nuclear reactions, Eikonal approximations, and optical models; (2) pion reactions; (3) nuclear structure by reaction studies; (4) nuclear dynamics

  13. 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.

  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 and experimental studies on electric field and confinement in helical systems

    International Nuclear Information System (INIS)

    Sanuki, H.; Itoh, K.; Todoroki, J.; Ida, K.; Idei, H.; Iguchi, H.; Yamada, H.

    1994-06-01

    The present study consists of two parts. The first part is oriented to a theoretical model of selfconsistent analysis to determine simultaneously the electric field and loss cone boundary in heliotron/torsatron configurations under the influence of nonclassical particle losses. The second part is referred to the analysis on NBI heated and ECH plasmas in Compact Helical System (CHS) device. A comparison is made between theoretical results and experimental observations. (author)

  16. 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.

  17. Theoretical studies of field-reversed configurations (FRCs) and experimental study of the FRC during translation

    Energy Technology Data Exchange (ETDEWEB)

    Siemon, R.E.; Armstrong, W.T.; Chrien, R.E.; Klingner, P.L.; Linford, R.K.; McKenna, K.F.; Rej, D.J.; Schwarzmeier, J.L.; Sgro, A.; Sherwood, E.G.

    1984-08-01

    Theoretical studies of FRC stability and tranport are summarized. Finite Larmor radius theories are shown to be unreliable for explaining the experimentally observed stability to tilting. Control of the n=2 rotational instability has been demonstrated in 2-dimensional hybrid-code simulations, and the stability appears to be described within MHD if the nearly square equilibria that result from quadrupole fields are taken into account. Simulations of the lower-hybrid-drift instability in parameter regimes relevant to experiments show good agreement with a nonlocal theory of the instability. A 1.5-dimensional transport code shows agreement with the energy confinement time but disagreement with the flux loss time observed in FRX-C. The process of FRC translation in which the plasma is formed, translated into a dc solenoid, and trapped by magnetic mirrors has been studied in the FRX-C/T experiment.

  18. Theoretical studies of field-reversed configurations (FRCs) and experimental study of the FRC during translation

    International Nuclear Information System (INIS)

    Siemon, R.E.; Armstrong, W.T.; Chrien, R.E.

    1984-08-01

    Theoretical studies of FRC stability and tranport are summarized. Finite Larmor radius theories are shown to be unreliable for explaining the experimentally observed stability to tilting. Control of the n=2 rotational instability has been demonstrated in 2-dimensional hybrid-code simulations, and the stability appears to be described within MHD if the nearly square equilibria that result from quadrupole fields are taken into account. Simulations of the lower-hybrid-drift instability in parameter regimes relevant to experiments show good agreement with a nonlocal theory of the instability. A 1.5-dimensional transport code shows agreement with the energy confinement time but disagreement with the flux loss time observed in FRX-C. The process of FRC translation in which the plasma is formed, translated into a dc solenoid, and trapped by magnetic mirrors has been studied in the FRX-C/T experiment

  19. Theoretical studies of field-reversed configurations (FRC) and experimental study of the FRC during translation

    International Nuclear Information System (INIS)

    Siemon, R.E.; Armstrong, W.T.; Chrien, R.E.

    1985-01-01

    Theoretical studies of FRC stability and transport are summarized. Finite Larmor radius theories are shown to be unreliable for explaining the experimentally observed stability to tilting. Control of the n=2 rotational instability has been demonstrated in two-dimensional hybrid code simulations, and the stability appears to be described within MHD if the nearly square equilibria that result from quadrupole fields are taken into account. Simulations of the lower hybrid drift instability in parameter regimes relevant to experiments show good agreement with a non-local theory of the instability. A 1.5-dimensional transport code shows agreement with the energy confinement time but disagreement with the flux loss time observed in FRX-C. The process of FRC translation in which the plasma is formed, translated into a DC solenoid and trapped by magnetic mirrors, has been studied in the FRX-C/T experiment. Efficient transfer of particles, energy and internal magnetic flux are observed with no enhancement of loss processes over in-situ FRC experiments. The axial velocity of the FRC can be estimated reasonably well with a simple model based on conservation of energy. Internal magnetic field probing during translation shows the expected structure of poloidal field and a complex distribution of generally weak toroidal fields. Measurements of radiated power indicate that radiation is a small fraction of the total plasma power loss (typically 8%). Translation has facilitated scaling studies of confinement over a wider range of parameters than were achieved by in-situ FRX-C experiments. For example, the variable xsub(s), the ratio of the separatrix radius to the metal wall radius, has been increased to about 0.7 by allowing the FRC to expand during translation. In all cases, particle confinement times agree within a factor of two with predictions by models that assume a lower hybrid drift resistivity. However, for the conditions studied there are indications that the experimental

  20. Couples coping with cancer: exploration of theoretical frameworks from dyadic studies.

    Science.gov (United States)

    Regan, Tim W; Lambert, Sylvie D; Kelly, Brian; Falconier, Mariana; Kissane, David; Levesque, Janelle V

    2015-12-01

    A diagnosis of cancer and subsequent treatment are distressing not only for the person directly affected, but also for their intimate partner. The aim of this review is to (a) identify the main theoretical frameworks underpinning research addressing dyadic coping among couples affected by cancer, (b) summarise the evidence supporting the concepts described in these theoretical frameworks, and (c) examine the similarities and differences between these theoretical perspectives. A literature search was undertaken to identify descriptive studies published between 1990 and 2013 (English and French) that examined the interdependence of patients' and partners' coping, and the impact of coping on psychosocial outcomes. Data were extracted using a standardised form and reviewed by three of the authors. Twenty-three peer-reviewed manuscripts were identified, from which seven theoretical perspectives were derived: Relationship-Focused Coping, Transactional Model of Stress and Coping, Systemic-Transactional Model (STM) of dyadic coping, Collaborative Coping, Relationship Intimacy model, Communication models, and Coping Congruence. Although these theoretical perspectives emphasised different aspects of coping, a number of conceptual commonalities were noted. This review identified key theoretical frameworks of dyadic coping used in cancer. Evidence indicates that responses within the couple that inhibit open communication between partner and patient are likely to have an adverse impact on psychosocial outcomes. Models that incorporate the interdependence of emotional responses and coping behaviours within couples have an emerging evidence base in psycho-oncology and may have greatest validity and clinical utility in this setting. Copyright © 2015 John Wiley & Sons, Ltd.

  1. 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.

  2. 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...

  3. 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…

  4. THEORETICAL AND METHODOLOGICAL APPROACHES TO THE STUDY OF PROTEST ACTIVITY IN THE WESTERN SOCIOLOGICAL THOUGHT

    OpenAIRE

    Купрєєва, Ю. О.

    2015-01-01

    In this article the author discusses the main theoretical and methodological approaches to the study of protest activity. Among them - the theory of collective behavior, the relative deprivation theory, the new social movements theory and the resource mobilization theory. Highlighted their strengths and weaknesses. Focused on the new direction of protest studies connected with the development of the Internet.

  5. Theoretical and experimental study of resonant inelastic X-ray scattering for NiO

    International Nuclear Information System (INIS)

    Kotani, A.; Matsubara, M.; Uozumi, T.; Ghiringhelli, G.; Fracassi, F.; Dallera, C.; Tagliaferri, A.; Brookes, N.B.; Braicovich, L.

    2006-01-01

    Resonant inelastic X-ray scattering (RIXS) spectra for Ni 2p to 3d excitation and 3d to 2p de-excitation of NiO are studied both theoretically and experimentally. Theoretical calculations with a single impurity Anderson model (SIAM) describe the charge transfer (CT) and d-d excitations in RIXS, and detailed study is made for the CT energy. High resolution RIXS measurements reveal the precise d-d excitation structure and its polarization dependence, and they are well reproduced by the SIAM calculation

  6. 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

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

    Science.gov (United States)

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

    2012-10-01

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

  8. Theoretical and experimental study of modes associated to ion cyclotron heating on TFR

    International Nuclear Information System (INIS)

    Pignol, L.

    1985-05-01

    In this work, the ion cyclotron wave evolution is followed thanks to a coherent scattering device using carbon dioxide laser radiation. A theoretical part presents the dispersion equation that obey the waves excited in the plasma by antenna emitting ion cyclotron frequency. Then measurements given by the diagnostic are given. Fast and slow waves evidenced theoretically, are experimentally observed. Two simple theoretical models allow to extract physical quantities characteristics of the two modes. These two modes are followed along the radial coordinate of the tore and their behavior through the hybrid curve is studied. measured spectra shape is shown to confirm the described numerical code validity. Time study of the slow wave shows of internal relaxation phenomenon of plasma [fr

  9. 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.

  10. Theoretical and experimental studies on critical heat flux in subcooled boiling and vertical flow geometry

    International Nuclear Information System (INIS)

    Staron, E.

    1996-01-01

    Critical Heat Flux is a very important subject of interest due to design, operation and safety analysis of nuclear power plants. Every new design of the core must be thoroughly checked. Experimental studies have been performed using freon as a working fluid. The possibility of transferring of results into water equivalents has been proved. The experimental study covers vertical flow, annular geometry over a wide range of pressure, mass flow and temperature at inlet of test section. Theoretical models of Critical Heat Flux have been presented but only those which cover DNB. Computer programs allowing for numerical calculations using theoretical models have been developed. A validation of the theoretical models has been performed in accordance with experimental results. (author). 83 refs, 32 figs, 4 tabs

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

    Science.gov (United States)

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

    2016-12-01

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

  12. Spin-dependent Hall effect in degenerate semiconductors: a theoretical study

    International Nuclear Information System (INIS)

    Idrish Miah, M

    2008-01-01

    The spin-dependent Hall (SDH) effect in degenerate semiconductors is investigated theoretically. Starting from a two-component drift-diffusion equation, an expression for SDH voltage (V SDH ) is derived, and drift and diffusive contributions to V SDH are studied. For the possible enhancement of the diffusive part, degenerate and nondegenerate cases are examined. We find that due to an increase in the diffusion coefficient V SDH increases in a degenerate semiconductor, consistent with the experimental observations. The expression for V SDH is reduced in three limiting cases, namely diffusive, drift-diffusion crossover and drift, and is analysed. The results agree with those obtained in recent theoretical investigations.

  13. Theoretical framework to study exercise motivation for breast cancer risk reduction.

    Science.gov (United States)

    Wood, Maureen E

    2008-01-01

    To identify an appropriate theoretical framework to study exercise motivation for breast cancer risk reduction among high-risk women. An extensive review of the literature was conducted to gather relevant information pertaining to the Health Promotion Model, self-determination theory, social cognitive theory, Health Belief Model, Transtheoretical Model, theory of planned behavior, and protection motivation theory. An iterative approach was used to summarize the literature related to exercise motivation within each theoretical framework. Protection motivation theory could be used to examine the effects of perceived risk and self-efficacy in motivating women to exercise to facilitate health-related behavioral change. Evidence-based research within a chosen theoretical model can aid practitioners when making practical recommendations to reduce breast cancer risk.

  14. A theoretical and spectroscopic study of co-amorphous naproxen and indomethacin

    DEFF Research Database (Denmark)

    Löbmann, Korbinian; Laitinen, Riikka; Grohganz, Holger

    2013-01-01

    . In this study, the co-amorphous drug mixture containing naproxen (NAP) and indomethacin (IND) was investigated using infrared spectroscopy (IR) and quantum mechanical calculations. The structures of both drugs were optimized as monomer, homodimer and heterodimer using density functional theory and used...... for the calculation of IR spectra. Conformational analysis confirmed that the optimized structures were suitable for the theoretical prediction of the spectra. Vibrational modes from the calculation could be matched with experimentally observed spectra for crystalline and amorphous NAP and IND, and it could be shown...... that both drugs exist as homodimers in their respective individual amorphous form. With the results from the experimental single amorphous drugs and theoretical homodimers, a detailed analysis of the experimental co-amorphous and theoretical heterodimer spectra was performed and evaluated. It is suggested...

  15. 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

  16. [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.

  17. 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

  18. A Case-Study Assignment to Teach Theoretical Perspectives in Abnormal Psychology.

    Science.gov (United States)

    Perkins, David V.

    1991-01-01

    Describes an assignment that requires students to organize, prepare, and revise a case study in abnormal behavior. Explains that students employ a single theoretical perspective in preparing a report on a figure from history, literature, the arts, or current events. Discusses the value of the assignment for students. (SG)

  19. A theoretical study on the influence of gas adsorption on interparticle forces in powders

    NARCIS (Netherlands)

    Cottaar, E.J.E.; Rietema, K.

    1986-01-01

    Using data from the literature and some additional experiments it is investigated whether the interparticle forces in general and more specifically the cohesion between particles are influenced by the physisorption of gases. In this otherwise theoretical study the force to be applied to a particle

  20. Reactor oscillator project - Theoretical study; operation problems; choice of the ionization chamber

    International Nuclear Information System (INIS)

    Lolic, B.; Markovic, V.

    1961-01-01

    Theoretical study of the reactor operator covers methods of the danger coefficient and the method based on measuring the phase angle. Operation with the reactor oscillator describes measurement of the cross section and resonance integral, measurement of the fissionable materials properties, measurement of impurities in the graphite sample. A separate chapter is devoted to the choice of the appropriate ionization chamber

  1. A Comparative Study of Theoretical Graph Models for Characterizing Structural Networks of Human Brain

    Directory of Open Access Journals (Sweden)

    Xiaojin Li

    2013-01-01

    Full Text Available Previous studies have investigated both structural and functional brain networks via graph-theoretical methods. However, there is an important issue that has not been adequately discussed before: what is the optimal theoretical graph model for describing the structural networks of human brain? In this paper, we perform a comparative study to address this problem. Firstly, large-scale cortical regions of interest (ROIs are localized by recently developed and validated brain reference system named Dense Individualized Common Connectivity-based Cortical Landmarks (DICCCOL to address the limitations in the identification of the brain network ROIs in previous studies. Then, we construct structural brain networks based on diffusion tensor imaging (DTI data. Afterwards, the global and local graph properties of the constructed structural brain networks are measured using the state-of-the-art graph analysis algorithms and tools and are further compared with seven popular theoretical graph models. In addition, we compare the topological properties between two graph models, namely, stickiness-index-based model (STICKY and scale-free gene duplication model (SF-GD, that have higher similarity with the real structural brain networks in terms of global and local graph properties. Our experimental results suggest that among the seven theoretical graph models compared in this study, STICKY and SF-GD models have better performances in characterizing the structural human brain network.

  2. The mechanism for the rhodium-catalyzed decarbonylation of aldehydes: A combined experimental and theoretical study

    DEFF Research Database (Denmark)

    Fristrup, Peter; Kreis, Michael; Palmelund, Anders

    2008-01-01

    that similar mechanisms are operating. A DFT (B3LYP) study of the catalytic cycle indicated a rapid oxidative addition into the C(O)-H bond followed by a rate-limiting extrusion of CO and reductive elimination. The theoretical kinetic isotope effects based on this mechanism were in excellent agreement...

  3. A theoretical study of the alkylation reaction of toluene with methanol catalyzed by acidic mordenite

    NARCIS (Netherlands)

    Vos, A.M.; Rozanska, X.; Schoonheydt, R.A.; Santen, van R.A.; Hutschka, F.; Hafner, J.

    2001-01-01

    A theoretical study of the alkylation reaction of toluene with methanol catalyzed by the acidic Mordenite (Si/Al = 23) is reported. Cluster DFT as well as periodical structure DFT calculations have been performed. Full reaction energy diagrams of the elementary reaction steps that lead to the

  4. Theoretical and experimental study of the vibrational excitations in ethane monolayers adsorbed on graphite (0001) surfaces

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Taub, H.

    1987-01-01

    The collective vibrational excitations of two different crystalline monolayer phases of ethane (C2H6) adsorbed on the graphite (0001) surface have been investigated theoretically and experimentally. The monolayer phases studied are the commensurate 7/8 ×4 structure in which the ethane molecules lie...

  5. 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

  6. 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

  7. Coulomb drag in anisotropic systems: a theoretical study on a double-layer phosphorene

    NARCIS (Netherlands)

    Saberi-Pouya, S.; Vazifehshenas, T.; Farmanbar Gelepordsari, M.; Salavati-Fard, T.

    2016-01-01

    We theoretically study the Coulomb drag resistivity in a double-layer electron system with highly anisotropic parabolic band structure using Boltzmann transport theory. As an example, we consider a double-layer phosphorene on which we apply our formalism. This approach, in principle, can be tuned

  8. Theoretical study and experimental investigation of mixed and natural circulation in LMFBR core subassemblies

    International Nuclear Information System (INIS)

    Leteinturier, D.; Blanc, D.; Menant, B.; Basque, G.

    1980-02-01

    A presentation is made of theoretical and experimental studies carried out in France on mixed and natural convection in LMFBR wire wrapped bundles. Two codes are described, one for mixed convection THERNAT and the other for natural convection BACCHUS. THe related experimental program FETUNA, with electrically heated bundles in sodium loops, is also presented

  9. 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.

  10. 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…

  11. Studies of the tautomeric equilibrium of 1,3-thiazolidine-2-thione: Theoretical and experimental approaches

    Energy Technology Data Exchange (ETDEWEB)

    Abbehausen, Camilla; Paiva, Raphael E.F. de [Institute of Chemistry, University of Campinas - UNICAMP, P.O. Box 6154, 13083-970 Campinas, SP (Brazil); Formiga, Andre L.B., E-mail: formiga@iqm.unicamp.br [Institute of Chemistry, University of Campinas - UNICAMP, P.O. Box 6154, 13083-970 Campinas, SP (Brazil); Corbi, Pedro P. [Institute of Chemistry, University of Campinas - UNICAMP, P.O. Box 6154, 13083-970 Campinas, SP (Brazil)

    2012-10-26

    Highlights: Black-Right-Pointing-Pointer Tautomeric equilibrium in solution. Black-Right-Pointing-Pointer Spectroscopic and theoretical studies. Black-Right-Pointing-Pointer UV-Vis theoretical and experimental spectra. Black-Right-Pointing-Pointer {sup 1}H NMR theoretical and experimental spectra. -- Abstract: The tautomeric equilibrium of the thione/thiol forms of 1,3-thiazolidine-2-thione was studied by nuclear magnetic resonance, infrared and ultraviolet-visible spectroscopies. Density functional theory was used to support the experimental data and indicates the predominance of the thione tautomer in the solid state, being in agreement with previously reported crystallographic data. In solution, the tautomeric equilibrium was evaluated using {sup 1}H NMR at different temperatures in four deuterated solvents acetonitrile, dimethylsulfoxide, chloroform and methanol. The equilibrium constants, K = (thiol)/(thione), and free Gibbs energies were obtained by integration of N bonded hydrogen signals at each temperature for each solvent, excluding methanol. The endothermic tautomerization is entropy-driven and the combined effect of solvent and temperature can be used to achieve almost 50% thiol concentrations in solution. The nature of the electronic transitions was investigated theoretically and the assignment of the bands was made using time-dependent DFT as well as the influence of solvent on the energy of the most important bands of the spectra.

  12. 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)

  13. Exploring occupational and behavioral risk factors for obesity in firefighters: A theoretical framework and study design

    OpenAIRE

    Choi, BK; Schnall, P; Dobson, M; Israel, L; Landsbergis, P; Galassetti, P; Pontello, A; Kojaku, S; Baker, D

    2011-01-01

    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 occupatio...

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

    International Nuclear Information System (INIS)

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

    2005-01-01

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

  15. Experimental and theoretical study of the energy loss of C and O in Zn

    Energy Technology Data Exchange (ETDEWEB)

    Cantero, E. D.; Lantschner, G. H.; Arista, N. R. [Centro Atomico Bariloche and Instituto Balseiro, Comision Nacional de Energia Atomica, 8400 San Carlos de Bariloche (Argentina); Montanari, C. C.; Miraglia, J. E. [Instituto de Astronomia y Fisica del Espacio (CONICET-UBA), Buenos Aires (Argentina); Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires (Argentina); Behar, M.; Fadanelli, R. C. [Instituto de Fisica, Universidade Federal do Rio Grande do Sul, Avenida Bento Goncalves 9500, Porto Alegre-RS (Brazil)

    2011-07-15

    We present a combined experimental-theoretical study of the energy loss of C and O ions in Zn in the energy range 50-1000 keV/amu. This contribution has a double purpose, experimental and theoretical. On the experimental side, we present stopping power measurements that fill a gap in the literature for these projectile-target combinations and cover an extended energy range, including the stopping maximum. On the theoretical side, we make a quantitative test on the applicability of various theoretical approaches to calculate the energy loss of heavy swift ions in solids. The description is performed using different models for valence and inner-shell electrons: a nonperturbative scattering calculation based on the transport cross section formalism to describe the Zn valence electron contribution, and two different models for the inner-shell contribution: the shellwise local plasma approximation (SLPA) and the convolution approximation for swift particles (CasP). The experimental results indicate that C is the limit for the applicability of the SLPA approach, which previously was successfully applied to projectiles from H to B. We find that this model clearly overestimates the stopping data for O ions. The origin of these discrepancies is related to the perturbative approximation involved in the SLPA. This shortcoming has been solved by using the nonperturbative CasP results to describe the inner-shell contribution, which yields a very good agreement with the experiments for both C and O ions.

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

    Science.gov (United States)

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

    2005-02-01

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

  17. [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.

  18. Theoretical and experimental study of an energy-reinforced braking radiation photon beam

    International Nuclear Information System (INIS)

    Bertin, Pierre-Yves

    1966-01-01

    This research thesis reports the theoretical study of a photon beam raised towards high energies, its experimental implementation, the definition of a gamma spectrometry method which aimed at checking various hypotheses used in the beam theoretical study. After a presentation of the theory of phenomena of electron braking radiation, of materialisation of photons into positon-negaton pair, and of issues related to multiple Coulomb diffusion, the author reports the study of the different solutions which allow a photon beam to be obtained. A braking radiation of mono-kinetic electron has been used. This braking radiation is reinforced by absorption of low energy protons in a column of lithium hydride. The author describes how the beam is built up, and the experimental approach. He describes how raw data are processed to get rid of the influence of the multiple Coulomb diffusion and of the braking radiation. Experimental results are compared with those obtained by convolution of photon spectra and differential cross section

  19. Theoretical and experimental studies on transient forced convection heat transfer of helium gas

    International Nuclear Information System (INIS)

    Liu, Qiusheng; Fukuda, Katsuya; Shibahara, Makoto

    2008-01-01

    Forced convection transient heat transfer for helium gas at various periods of exponential increase of heat input to a horizontal cylinder and a plate (ribbon) one was experimentally and theoretically studied. In the experimental studies, the authors measured heat flux, surface temperature, and transient heat transfer coefficients for forced convection flow of helium gas over a horizontal cylinder and a plate (ribbon) one under wide experimental conditions. Empirical correlations for quasi-steady-state heat transfer and transient heat transfer were obtained based on the experimental data. In the theoretical study, transient heat transfer was numerically solved based on a turbulent flow model. The values of numerical solution for surface temperature and heat flux were compared and discussed with authors' experimental data. (author)

  20. Theoretical study on loss of coolant accident of a research reactor

    International Nuclear Information System (INIS)

    Lee, Kwon-Yeong; Kim, Wan-Soo

    2016-01-01

    Highlights: • A theoretical model of siphon breaking phenomena was developed. • A general formula using Chisholm coefficient B was proposed. • The safety requirements regarding a loss of coolant accident of research reactors could be found out. - Abstract: Under the design conditions of a research reactor, the siphon phenomenon induced by pipe rupture can cause continuous efflux of water. In order to prevent water efflux, an additional facility is necessary. A siphon breaker is a type of safety facility that can resist the loss of coolant effectively. However, analysis of siphon breaking is complex since it comprises two-phase flow and there are many inputs to be considered. For this reason, we analyzed the experimental results to develop a theoretical model of siphon breaking phenomena. Developed model is based on fluid mechanics and Chisholm model. From Bernoulli’s equation, the velocity and quantity as well as undershooting height, water level, pressure, friction coefficient, and factors related to the two-phase flow could be calculated. The Chisholm model, which is able to analyze the two-phase flow, can predict the results in a manner similar to those obtained from a real-scale experiment, and a general formula using Chisholm coefficient B was proposed in this study. Also, we verified the theoretical model and concluded that it is possible to analyze the siphon breaking. Moreover, the design conditions that can satisfy the safety requirements regarding a loss of coolant accident of research reactors could be found out by using the theoretical model. In conclusion, we propose the theoretical model which can analyze the siphon breaking as real, and it is helpful not only to analyze but also to design the siphon breaker.

  1. 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.

  2. A theoretical study of rotatable renewable energy system for stratospheric airship

    International Nuclear Information System (INIS)

    Lv, Mingyun; Li, Jun; Zhu, Weiyu; Du, Huafei; Meng, Junhui; Sun, Kangwen

    2017-01-01

    Highlights: • A new rotatable renewable energy system is designed for stratospheric airship. • A theoretical model of optimal rotation angle and required area are studied. • The effects of latitude and date on output energy per day are investigated. • The advantages of the rotatable renewable energy system are studied. - Abstract: Renewable energy system is very critical for solving the energy problem of a long endurance stratospheric airship. Output performance of the traditional solar array fixed on the upper surface of the airship remains to be improved to reduce the area and weight of renewable energy system. Inspired by the solar tracking system and kirigami, a rotatable renewable energy system (mainly including solar array) is designed to improve the current status of the energy system. The advantages of the rotatable solar array are studied using a MATLAB computer program based on the theoretical model established in this paper. The improvements in output energy and required area of the solar array were compared between the traditional airship and improved one. Studies had shown that the rotatable renewable energy system made the total weight of energy system decreased by 1000 kg when the maximum design speed of the airship was greater than 22 m/s. The results demonstrate that the rotatable renewable energy system for the airship can be a good way to improve the output performance of solar array, and the conceptual design and theoretical model suggest a pathway towards solving the energy problem of a stratospheric airship.

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

    International Nuclear Information System (INIS)

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

    2012-01-01

    Highlights: ► We study properties of Ph 2 Tz and (PhTz) n Ph as candidates for organic electronics. ► The synthesis of Ph 2 Tz was performed through a modified Pinner-type reaction. ► IR/Raman spectra allowed to conclude that Ph 2 Tz is nearly planar in liquid phase. ► Electronic structure was studied by UV–Vis/TD-DFT methods in different solvents. ► Bandgap, E 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 2 Tz) and some oligomeric derivatives. Ph 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.

  4. Theoretical model simulations for the global Thermospheric Mapping Study (TMS) periods

    Science.gov (United States)

    Rees, D.; Fuller-Rowell, T. J.

    Theoretical and semiempirical models of the solar UV/EUV and of the geomagnetic driving forces affecting the terrestrial mesosphere and thermosphere have been used to generate a series of representative numerical time-dependent and global models of the thermosphere, for the range of solar and geoamgnetic activity levels which occurred during the three Thermospheric Mapping Study periods. The simulations obtained from these numerical models are compared with observations, and with the results of semiempirical models of the thermosphere. The theoretical models provide a record of the magnitude of the major driving forces which affected the thermosphere during the study periods, and a baseline against which the actual observed structure and dynamics can be compared.

  5. Theoretical studies on the α decay half-lives of hyper and normal ...

    Indian Academy of Sciences (India)

    The α decay half-lives of hyper and normal isotopes of Po nuclei are studied in the present work. The inclusion of Λ – N interaction changes the half-life for α decay. The theoretical predictions on the α decay half-lives of normal Po isotopes are compared with experimental results and are seen to be matching well with each ...

  6. Isolation, spectroscopic characterization, X-ray, theoretical studies as well as in vitro cytotoxicity of Samarcandin

    Czech Academy of Sciences Publication Activity Database

    Ghoran, S.H.; Atabaki, V.; Babaei, E.; Olfatkhah, S.R.; Dušek, Michal; Eigner, Václav; Soltani, A.; Khalaji, A.D.

    2016-01-01

    Roč. 66, Jun (2016), s. 27-32 ISSN 0045-2068 R&D Projects: GA ČR GA15-12653S; GA MŠk LO1603 EU Projects: European Commission(XE) CZ.2.16/3.1.00/24510 Institutional support: RVO:68378271 Keywords : cytotoxicity * NMR * sesquiterpene coumarin * theoretical study * TD-DFT * X-ray Subject RIV: CC - Organic Chemistry Impact factor: 3.231, year: 2016

  7. Theoretical study of hyperfine fields due to S-P and transition impurities in gadolinium matrix

    International Nuclear Information System (INIS)

    Santos Leal, C.E. dos.

    1985-01-01

    This work presents a systematic theoretical study for the hyperfine field due to diluted s-p-and transition impurities in metallic gadolinium matrices. The peculiarities de a gadolinium matrix are shown, they are characterized by a semi-completed 4f-shell, which is far from (below) the energetic levels such as the type s-p and d-conduction bands. (author)

  8. Contribution to the theoretical study of metallic systems containing rare earths: hyperfine interactions and exchange coupling

    International Nuclear Information System (INIS)

    Troper, A.

    1978-01-01

    A theoretical study involving rare earth impurities, which were embedded in transition metals (s-p or noble), from the point of view of the hyperfine interactions is presented. A model was created to describe a d-resonance (Anderson-Moriya) acting on a s-p conduction band which was strongly perturbed by a slater-koster potential, used to describe the rare earths which were diluted in matrices of transition elements. (author)

  9. Theoretical Studies of TE-Wave Propagation as a Diagnostic for Electron Cloud

    International Nuclear Information System (INIS)

    Penn, Gregory E.; Vay, Jean-Luc

    2010-01-01

    The propagation of TE waves is sensitive to the presence of an electron cloud primarily through phase shifts generated by the altered dielectric function, but can also lead to polarization changes and other effects, especially in the presence of magnetic fields. These effects are studied theoretically and also through simulations using WARP. Examples are shown related to CesrTA parameters, and used to observe different regimes of operation as well as to validate estimates of the phase shift.

  10. 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.

  11. Theoretical study of the lowest-lying electronic states of Aluminium monoiodide

    International Nuclear Information System (INIS)

    Taher, F.; Kabbani, A.; Ani-El Houte, W.

    2004-01-01

    Full text.The spectroscopic study of Aluminium monohalides, especially the Aluminium monoiodide, is important for monitoring such species in high temperature fast-flow reactors. Theoretical calculations of AlI are not available, whereas several studies have been done for the other aluminium monohalides. In this work, CAS-SCF/MRCI calculations are performed for the lowest-lying electronic states of AlI in a range of internuclear distance between 2.30 A and 2.80 A. Ab-initio calculations have been effectuated by using the computational chemistry program Molpro. The basis set used in this study for aluminium atom is that used by Langhoff for aluminium monohalides, of contractions using atomic natural orbitals and a pseudopotential is used for iode. Accurate theoretical spectroscopic constants and potential curves are obtained for the ground state X 1 Σ + and the first excited states a 3 Π and A 1 Π. The calculated values of Te, ωe, ωexe and re of these states are compatible with the experimental results. An ordering of states is represented for the lowest five predicted singlet and lowest five predicted triplet states. These results provide a big support to determine the analogy in the ordering of the electronic states in AlF, AlBr and AlI respectively at lower energies. These theoretical results identify a set of electronic singlet and triplet states unobserved experimentally

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

    Science.gov (United States)

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

    2011-01-01

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

  13. Thermodynamic properties and equilibrium constant of chemical reaction in nanosystem: An theoretical and experimental study

    International Nuclear Information System (INIS)

    Du, Jianping; Zhao, Ruihua; Xue, Yongqiang

    2012-01-01

    Highlights: ► There is an obvious influence of the size on thermodynamic properties for the reaction referring nano-reactants. ► Gibbs function, enthalpy, entropy and equilibrium constant are dependent on the reactant size. ► There is an approximate linear relation between them. - Abstract: The theoretical relations of thermodynamic properties, the equilibrium constant and reactant size in nanosystem are described. The effects of size on thermodynamic properties and the equilibrium constant were studied using nanosize zinc oxide and sodium bisulfate solution as a reaction system. The experimental results indicated that the molar Gibbs free energy, the molar enthalpy and the molar entropy of the reaction decrease, but the equilibrium constant increases with decreasing reactant size. Linear trends were observed between the reciprocal of size for nano-reactant and thermodynamic variable, which are consistent with the theoretical relations.

  14. Study of network resource allocation based on market and game theoretic mechanism

    Science.gov (United States)

    Liu, Yingmei; Wang, Hongwei; Wang, Gang

    2004-04-01

    We work on the network resource allocation issue concerning network management system function based on market-oriented mechanism. The scheme is to model the telecommunication network resources as trading goods in which the various network components could be owned by different competitive, real-world entities. This is a multidisciplinary framework concentrating on the similarity between resource allocation in network environment and the market mechanism in economic theory. By taking an economic (market-based and game theoretic) approach in routing of communication network, we study the dynamic behavior under game-theoretic framework in allocating network resources. Based on the prior work of Gibney and Jennings, we apply concepts of utility and fitness to the market mechanism with an intention to close the gap between experiment environment and real world situation.

  15. Spin-dependent Hall effect in degenerate semiconductors: a theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Idrish Miah, M [Nanoscale Science and Technology Centre, Griffith University, Nathan, Brisbane, QLD 4111 (Australia)], E-mail: m.miah@griffith.edu.au

    2008-10-15

    The spin-dependent Hall (SDH) effect in degenerate semiconductors is investigated theoretically. Starting from a two-component drift-diffusion equation, an expression for SDH voltage (V{sub SDH}) is derived, and drift and diffusive contributions to V{sub SDH} are studied. For the possible enhancement of the diffusive part, degenerate and nondegenerate cases are examined. We find that due to an increase in the diffusion coefficient V{sub SDH} increases in a degenerate semiconductor, consistent with the experimental observations. The expression for V{sub SDH} is reduced in three limiting cases, namely diffusive, drift-diffusion crossover and drift, and is analysed. The results agree with those obtained in recent theoretical investigations.

  16. Photoelectron Angular Distributions of Transition Metal Dioxide Anions - a joint experimental and theoretical study

    Science.gov (United States)

    Iordanov, Ivan; Gunaratne, Dasitha; Harmon, Christopher; Sofo, Jorge; Castleman, A. W., Jr.

    2012-02-01

    Angular-resolved photoelectron spectroscopy (PES) studies of the MO2- (M=Ti, Zr, Hf, Co, Rh) clusters are presented for the first time along with theoretical calculations of their properties. We confirm previously reported non-angular PES results for the vertical detachment energies (VDE), vibrational energies and geometric structures of these clusters and further explore the effect of the 'lanthanide contraction' on the MO2- clusters by comparing the electronic spectra of 4d and 5d transition metal dioxides. Angular-resolved PES provides the angular momentum contributions to the HOMO of these clusters and we use theoretical calculations to examine the HOMO and compare to our experimental results. First-principles calculations are done using both density functional theory (DFT) and the coupled-cluster, singles, doubles and triples (CCSD(T)) methods.

  17. Box-Cox Test: the theoretical justification and US-China empirical study

    Directory of Open Access Journals (Sweden)

    Tam Bang Vu

    2011-01-01

    Full Text Available In econometrics, the derivation of a theoretical model leads sometimes to two econometric models, which can be considered justified based on their respective approximation approaches. Hence, the decision of choosing one between the two hinges on applied econometric tools. In this paper, the authors develop a theoretical econometrics consumer maximization model to measure the flow of durables’ expenditures where depreciation is added to former classical econometrics model. The proposed model was formulated in both linear and logarithmic forms. Box-Cox tests were used to choose the most appropriate one among them. The proposed model was then applied to the historical data from the U.S. and China for a comparative study and the results discussed.

  18. EEC-sponsored theoretical studies of gas cloud explosion pressure loadings

    International Nuclear Information System (INIS)

    Briscoe, F.; Curtress, N.; Farmer, C.L.; Fogg, G.J.; Vaughan, G.J.

    1979-01-01

    Estimates of the pressure loadings produced by unconfined gas cloud explosions on the surface of structures are required to assist the design of strong secondary containments in countries where the protection of nuclear installations against these events is considered to be necessary. At the present time, one difficulty in the specification of occurate pressure loadings arises from our lack of knowledge concerning the interaction between the incident pressure waves produced by unconfined gas cloud explosions and large structures. Preliminary theoretical studies include (i) general theoretical considerations, especially with regard to scaling (ii) investigations of the deflagration wave interaction with a wall based on an analytic solution for situations with planar symmetry and the application of an SRD gas cloud explosion code (GASEX 1) for situations with planar and spherical symmetry, and (iii) investigations of the interaction between shock waves and structures for situations with two-dimensional symmetry based on the application of another SRD gas cloud explosion code (GASEX 2)

  19. FEELINGS OF INSECURITY IN CONTEXT: THEORETICAL PERSPECTIVES FOR STUDYING FEAR OF CRIME IN LATE LIFE

    Directory of Open Access Journals (Sweden)

    Liesbeth De Donder

    2009-01-01

    Full Text Available This paper broadens theoretical perspectives on fear of crime in late life by exploring the concept against the backdrop of a changing society. Since the emergence of the first studies that address fear of crime in late life, research overemphasizes the search for related independent variables being heedless of a thorough theoretical framework. Recent researchers, however, perceive the construct of ‘fear of crime’ as an ‘umbrella’ concept, which encompasses crime related fear and more diffuse ‘feelings of insecurity’. In response to a lack of macro-theorizing, this article illuminates some of the most important characteristics and descriptions of contemporary societies that are relevant to fear of crime. It is shown that in relation to fear of crime, the macro-level of society can be conceptualized as having four important ambivalences. In conclusion, the article

  20. Theoretical and experimental study of collectrons for epithermal neutron flux in reactors

    International Nuclear Information System (INIS)

    Agu, M.N.

    1986-01-01

    A theoretical study of nuclear reactions and electric charge displacements arising in sensitivity to thermal and epithermal neutrons in collectrons allowed a computer code conception. Collectrons in Rhodium, Silver, Cobalt, Hafnium, Erbium, Gadolinium and Holmium have been tested in different radiation fields given by neutron or gamma filters irradiated in different places of Melusine and Siloe reactors. Some emitters were covered with different steel, nickel or zircaloy thicknesses. Theoretical and experimental results are consistent; that validate the computer code and show possibilities and necessity of covering collectron emitters to reduce or cancel the gamma sensitivity and to improve response instantaneity. A selective measurement of epithermal neutron flux can by this way, made by associating two types of collectrons [fr

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

    Science.gov (United States)

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

    2017-11-01

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

  2. Mechanical Behaviour of 3D Multi-layer Braided Composites: Experimental, Numerical and Theoretical Study

    Science.gov (United States)

    Deng, Jian; Zhou, Guangming; Ji, Le; Wang, Xiaopei

    2017-12-01

    Mechanical properties and failure mechanisms of a newly designed 3D multi-layer braided composites are evaluated by experimental, numerical and theoretical studies. The microstructure of the composites is introduced. The unit cell technique is employed to address the periodic arrangement of the structure. The volume averaging method is used in theoretical solutions while FEM with reasonable periodic boundary conditions and meshing technique in numerical simulations. Experimental studies are also conducted to verify the feasibility of the proposed models. Predicted elastic properties agree well with the experimental data, indicating the feasibility of the proposed models. Numerical evaluation is more accurate than theoretical assessment. Deformations and stress distributions of the unit cell under tension shows displacement and traction continuity, guaranteeing the rationality of the applied periodic boundary conditions. Although compression and tension modulus are close, the compressive strength only reaches 70% of the tension strength. This indicates that the composites can be weakened in compressive loading. Additionally, by analysing the micrograph of fracture faces and strain-stress curves, a brittle failure mechanism is observed both in composites under tension and compression.

  3. A theoretical and experimental EPFM study of cracks emanating from a hole

    International Nuclear Information System (INIS)

    Broekhoven, M.J.G.

    1978-01-01

    Results are presented of a combined theoretical and experimental study on the onset of crack extension in the EPFM regime for through cracks emanating from a circular hole in a plate under tensile load, with emphasis on the applicability of the J-concept for predicting such extensions. This configuration was selected both because of its general importance and as a first approximation for a nozzle-to-vessel geometry. Theoretical investigations consisted of elastic-plastic finite element computations both for 3-point bend specimens and for plate geometry. J values were calculated using the contour-integral definition for J, and by the method of virtual crack extension. The applicability of simplified analytical approximations for J was also investigated. COD data were derived from finite element computed displacements. Experimental investigations included Jsub(Ic) tests on a series of bend specimens and crack extensions tests on a series of cracked perforated plate models. For practical reasons aluminium 2024-T 351 was selected as a suitable model material within the aims of the study. Onset of crack extension was determined by the heat-tinting procedure throughout the experiments, in some cases supplemented by fractographic investigations. The various theoretical solutions and experimental observations were compared and a number of conclusions were drawn. (author)

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

    Science.gov (United States)

    Chakraborty, Mitesh; Rai, Vineet Kumar

    2017-12-01

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

  5. 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.

  6. 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.

  7. Theoretical study on flow-induced vibration of a cylindrical weir due to fluid discharge

    International Nuclear Information System (INIS)

    Fujita, Katsuhisa; Ito, Tomohiro; Hirota, Kazuo; Kodama, Tetsuhiko

    1994-01-01

    In a FBR, the inside of the reactor vessel is cooled by liquid sodium. Liquid sodium is supplied to the upper plenum from its bottom and discharges over the top of the cylindrical weir down to the lower plenum. The weir is so thin in order to decrease the thermal stress on it that the fluid--structure interaction becomes predominant. A fluidelastic vibration of the weir due to fluid discharge was discovered in a French FBR. In this study, a theoretical model was developed on the ''fluid--elastic mode'' instability of a cylindrical weir due to fluid discharge from the upper plenum to the lower plenum. In the analysis, the fluctuation of both the discharge flow rate over a weir due to the vibration of the cylindrical shell and the pressure in the lower plenum due to fluid discharge were formulated. Instability criteria was derived from the added damping ratio due to fluid discharge using modal analysis. The natural modes and modal mass of the weir were obtained by the analysis using the FEM code taking the fluid - structure interaction into consideration. The theoretical instability range in terms of the fall height and the flow rate is compared with the experimental results. The theoretical values showed a good agreement with the experimental ones

  8. 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

    Background 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. 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. PMID:25834455

  9. Experimental and theoretical study of steam condensation induced water hammer phenomena

    International Nuclear Information System (INIS)

    Barna, Imre Ferenc; Baranyai, Gabor; Ezsoel, Gyoergy

    2009-01-01

    We investigate steam condensation induced water hammer (waha) phenomena and present experimental and theoretical results. Some of the experiments were performed in the PMK-2 facility, which is a full-pressure thermohydraulic model of the nuclear power plant of VVER-440/312 type and located in the Atomic Energy Research Institute Budapest, Hungary. Other experiments were done in the ROSA facility in Japan. On the theoretical side waha is studied and analyzed with 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. Experimentally measured and theoretically calculated waha pressure peaks are in qualitative agreement. (author)

  10. Combined experimental and theoretical study on the Raman and Raman optical activity signatures of pentamethylundecane diastereoisomers.

    Science.gov (United States)

    Drooghaag, Xavier; Marchand-Brynaert, Jacqueline; Champagne, Benoît; Liégeois, Vincent

    2010-09-16

    The synthesis and the separation of the four stereoisomers of 2,4,6,8,10-pentamethylundecane (PMU) are described together with their characterization by Raman spectroscopy. In parallel, theoretical calculations of the Raman and vibrational Raman optical activity (VROA) spectra are reported and analyzed in relation with the recorded spectra. A very good agreement is found between the experimental and theoretical spectra. The Raman spectra are also shown to be less affected by the change of configuration than the VROA spectra. Nevertheless, by studying the overlap between the theoretical Raman spectra, we show clear relationships between the spectral fingerprints and the structures displaying a mixture of the TGTGTGTG conformation of the (4R,6s,8S)-PMU (isotactic compound) with the TTTTTTTT conformation of the (4R,6r,8S)-PMU (syndiotactic compound). Then, the fingerprints of the VROA spectra of the five conformers of the (4R,8R)-PMU have been related to the fingerprints of the regular (TG)(N) isotactic compound as a function of the torsion angles. Since the (TT)(N) syndiotactic compound has no VROA signatures, the VROA spectroscopy is very sensitive to the helical structures, as demonstrated here.

  11. 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.

  12. Theoretical and Experimental Study on Electromechanical Coupling Properties of Multihammer Synchronous Vibration System

    Directory of Open Access Journals (Sweden)

    Xin Lai

    2016-01-01

    Full Text Available Industrial simulation of real external load using multiple exciting points or increasing exciting force by synchronizing multiple exciting forces requires multiple vibration hammers to be coordinated and work together. Multihammer vibration system which consists of several hammers is a complex electromechanical system with complex electromechanical coupling. In this paper, electromechanical coupling properties of such a multihammer vibration system were studied in detail using theoretical derivation, numerical simulation, and experiment. A kinetic model of multihammer synchronous vibration system was established, and approximate expressions for electromechanical coupling strength were solved using a small parameter periodic averaging method. Basic coupling rules and reasons were obtained. Self-synchronization and frequency hopping phenomenon were also analyzed. Subsequently, numerical simulations were carried out and electromechanical coupling process was obtained for different parameters. Simulation results verify correctness of the proposed model and results. Finally, experiments were carried out, self-synchronization and frequency hopping phenomenon were both observed, and results agree well with theoretical deduction and simulation results. These results provide theoretical foundations for multihammer synchronous vibration system and its synchronous control.

  13. Opioid Prescribing After Curative-Intent Surgery: A Qualitative Study Using the Theoretical Domains Framework.

    Science.gov (United States)

    Lee, Jay S; Parashar, Vartika; Miller, Jacquelyn B; Bremmer, Samantha M; Vu, Joceline V; Waljee, Jennifer F; Dossett, Lesly A

    2018-07-01

    Excessive opioid prescribing is common after curative-intent surgery, but little is known about what factors influence prescribing behaviors among surgeons. To identify targets for intervention, we performed a qualitative study of opioid prescribing after curative-intent surgery using the Theoretical Domains Framework, a well-established implementation science method for identifying factors influencing healthcare provider behavior. Prior to data collection, we constructed a semi-structured interview guide to explore decision making for opioid prescribing. We then conducted interviews with surgical oncology providers at a single comprehensive cancer center. Interviews were recorded, transcribed verbatim, then independently coded by two investigators using the Theoretical Domains Framework to identify theoretical domains relevant to opioid prescribing. Relevant domains were then linked to behavior models to select targeted interventions likely to improve opioid prescribing. Twenty-one subjects were interviewed from November 2016 to May 2017, including attending surgeons, resident surgeons, physician assistants, and nurses. Five theoretical domains emerged as relevant to opioid prescribing: environmental context and resources; social influences; beliefs about consequences; social/professional role and identity; and goals. Using these domains, three interventions were identified as likely to change opioid prescribing behavior: (1) enablement (deploy nurses during preoperative visits to counsel patients on opioid use); (2) environmental restructuring (provide on-screen prompts with normative data on the quantity of opioid prescribed); and (3) education (provide prescribing guidelines). Key determinants of opioid prescribing behavior after curative-intent surgery include environmental and social factors. Interventions targeting these factors are likely to improve opioid prescribing in surgical oncology.

  14. Theoretical study of some aspects of the nucleo-bases reactivity: definition of new theoretical tools for the study of chemical reactivity

    International Nuclear Information System (INIS)

    Labet, V.

    2009-09-01

    In this work, three kinds of nucleo-base damages were studied from a theoretical point of view with quantum chemistry methods based on the density-functional theory: the spontaneous deamination of cytosine and its derivatives, the formation of tandem lesion induced by hydroxyl radicals in anaerobic medium and the formation of pyrimidic dimers under exposition to an UV radiation. The complementary use of quantitative static methods allowing the exploration of the potential energy surface of a chemical reaction, and of 'conceptual DFT' principles, leads to information concerning the mechanisms involved and to the rationalization of the differences in the nucleo-bases reactivity towards the formation of a same kind of damage. At the same time, a reflexion was undertaken on the asynchronous concerted mechanism concept, in terms of physical meaning of the transition state, respect of the Maximum Hardness Principle, and determination of the number of primitive processes involved. Finally, a new local reactivity index was developed, relevant to understand the reactivity of a molecular system in an excited state. (author)

  15. Theoretical study of structure of electric field in helical toroidal plasmas

    International Nuclear Information System (INIS)

    Toda, S.; Itoh, K.

    2001-06-01

    A set of transport equations is analyzed, including the bifurcation of the electric field. The structure of the electric field is studied by use of the theoretical model for the anomalous transport diffusivities. The steep gradient of the electric field is obtained at the electric domain. The suppression of the anomalous transport diffusivity is studied in the presence of the strong shear of the electric field. The hard transition with the multiple ambipolar solutions is examined in the structure of the radial electric field. The details of the structure of the electric domain interface are investigated. (author)

  16. Status of molten fuel coolant interaction studies and theoretical modelling work at IGCAR

    International Nuclear Information System (INIS)

    Rao, P.B.; Singh, Om Pal; Singh, R.S.

    1994-01-01

    The status of Molten Fuel Coolant Interaction (MFCI) studies is reviewed and some of the important observations made are presented. A new model for MFCI that is developed at IGCAR by considering the various mechanisms in detail is described. The model is validated and compared with the available experimental data and theoretical work at different stages of its development. Several parametric studies that are carried using this model are described. The predictions from this model have been found to be satisfactory, considering the complexity of the MFCI. A need for more comprehensive and MFCI-specific experimental tests is brought out. (author)

  17. Annual Report 2013-2014: Theoretical Studies of Nerve Agents Adsorbed on Surfaces

    Science.gov (United States)

    2014-07-08

    magnesium oxide. Journal of Physical Chemistry B 2004, 108, 5294-5303. 7. Michalkova, A.; Paukku, Y.; Majumdar, D.; Leszczynski, J., Theoretical study...M.; Hyre, A. M., Ultraviolet Raman Spectra and Cross-Sections of the G-series Nerve Agents. Applied Spectroscopy 2008, 62, 1078-1083. 12. DaBell...mol) 24 2.3 Raman and DFT study of pyrocarbonate 2.3.1 In-situ Raman spectroscopic investigation The Li2CO3 and Na2CO3 eutectic mixture (52:48

  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. Thermodynamic analysis and theoretical study of a continuous operation solar-powered adsorption refrigeration system

    International Nuclear Information System (INIS)

    Hassan, H.Z.; Mohamad, A.A.

    2013-01-01

    Due to the intermittent nature of the solar radiation, the day-long continuous production of cold is a challenge for solar-driven adsorption cooling systems. In the present study, a developed solar-powered adsorption cooling system is introduced. The proposed system is able to produce cold continuously along the 24-h of the day. The theoretical thermodynamic operating cycle of the system is based on adsorption at constant temperature. Both the cooling system operating procedure as well as the theoretical thermodynamic cycle are described and explained. Moreover, a steady state differential thermodynamic analysis is performed for all components and processes of the introduced system. The analysis is based on the energy conservation principle and the equilibrium dynamics of the adsorption and desorption processes. The Dubinin–Astakhov adsorption equilibrium equation is used in this analysis. Furthermore, the thermodynamic properties of the refrigerant are calculated from its equation of state. The case studied represents a water chiller which uses activated carbon–methanol as the working pair. The chiller is found to produce a daily mass of 2.63 kg cold water at 0 °C from water at 25 °C per kg of adsorbent. Moreover, the proposed system attains a cooling coefficient of performance of 0.66. - Highlights: • A new continuous operation solar-driven adsorption refrigeration system is introduced. • The theoretical thermodynamic cycle is presented and explained. • A complete thermodynamic analysis is performed for all components and processes of the system. • Activated carbon–methanol is used as the working pair in the case study

  20. Aims and theoretical frameworks in nursing students' Bachelor's theses in Sweden: A descriptive study.

    Science.gov (United States)

    Silén, Marit; Johansson, Linda

    2016-02-01

    Nursing students' independent projects in Sweden not only provide an opportunity to receive a professional qualification as a nurse but also gain a Bachelor's degree in nursing. The aim of these projects is to demonstrate knowledge and understanding within the major field of the education. This study aimed to describe and analyze the topics as well as theoretical frameworks and concepts in nursing students' independent projects, which lead to a Bachelor's degree, in a Swedish context. A total of 491 independent projects, written by nursing students in Sweden, were included in the study. Topics together with theoretical frameworks and concepts in the projects were identified. Similar topics and theoretical frameworks and concepts, respectively, were grouped into subcategories, and similar subcategories were then merged into a main category. The number of entries in each category was counted for descriptive statistics in order to allow for the demonstration of magnitude. The most common topics concerned experiences and managing when having an illness, experiences of care and of being a caregiver, and healthcare staff's care and knowledge. The nursing theories/models that were most often used were Eriksson's Theory of Caritative Caring, Travelbee's Human-to-Human Relationship Model, and Orem's Self-care Theory. Among the non-nursing theories/models, perspectives and concepts lifeworld, ethical values and principles, existential concepts and quality of life/health-related quality of life, were most often used by these students. There may be some difficulty in finding a topic for the project that is relevant for both a professional qualification as a nurse, as well as for achieving the requirements of a Bachelor's degree in nursing. The study indicates that there is a need to widen the student's understanding of different nursing theories/perspectives/models/concepts during nursing education so that students are familiar with a broad range of these when conducting their

  1. Single-phase and two phase bubbly flow in a T connection: theoretical and experimental study

    International Nuclear Information System (INIS)

    Hervieu, Eric

    1988-01-01

    The objective of this research thesis is to highlight the driving factors of the separation of phases of a bubbly flow in a T junction, and to develop a prediction model. In a first part, the author reports the rigorous formulation of equations averaged on the T volume. He shows that it's not possible to solve globally the problem with these equations. Then, he reports a bibliographical study on the modelling of a bubbly flow, and, based upon this study, highlights intrinsic characteristics of the flow, and explains its dynamic mechanisms. He reports the development of the theoretical model, and describes the experimental installation used to validate it. In the third part, he reports the study of the liquid-gas interaction, and presents the adopted approach: study of the behaviour of an isolated bubble within a single-phase flow. Experimentation is used to check theoretical predictions. Results are used to compute phase separation. The obtained results are again compared with experimental results to validate the global relevance of the model [fr

  2. Theoretical and experimental study of microstrip-to-slot line uniplanar transition

    Science.gov (United States)

    Yook, Jong-Gwan; Dib, Nihad I.; Katehi, Linda P. B.; Simons, Rainee N.; Taub, Susan R.

    1994-05-01

    Recent advances in MMCI technology make it possible to construct transitions from CPW-to-microstrip with via hole, microstrip-to-slot line and microshield line-to-CPW all of which have potential applications in the feed network of antennas. In this study we investigate the characteristics of the microstrip-to-slot line uniplanar transition using the finite element methods (FEM) and finite difference time domain (FDTD) techniques, and compared the theoretical results with the measurements. In both cases, the results agree with the measurements within a few percent.

  3. Epidemiology of a thermonuclear bomb-burst over Nashville, Tennessee: a theoretic study

    International Nuclear Information System (INIS)

    Quinn, R.W.

    1983-01-01

    A thermonuclear bomb explosion over any city in the world would have a devastating effect on the population and environment. For those who survive, with or without injuries, life would become primitive with little or no uncontaminated food or water, and with inadequate housing, fuel, and medical care, resulting in a breakdown of family and interpersonal relationships. This theoretic study of the potential outcome of a thermonuclear bomb-burst over Nashville, Tennessee, discusses epidemiologically the wide range of medical and psychologic effects from the direct trauma of blast and fire, widespread epidemics of otherwise controlled disease, long-term chronic illness, genetic damage, and catastrophic environmental havoc

  4. Theoretical progress in studying the characteristic x-ray emission from heavy few-electron ions

    International Nuclear Information System (INIS)

    Surzhykov, Andrey; Stohlker, Thomas; Fritzsche, Stephan; Kabachnik, Nikolai M

    2009-01-01

    Recent theoretical progress in the study of the x-ray characteristic emission from highly-charged, few-electron ions is reviewed. These investigations show that the bound-state radiative transitions in high-Z ions provide a unique tool for better understanding the interplay between the structural and dynamical properties of heavy ions. In order to illustrate such an interplay, detailed calculations are presented for the K α1 decay of the helium-like uranium ions U 90+ following radiative electron capture, Coulomb excitation and dielectronic recombination processes.

  5. Theoretical study of alignment and orientation of n = 2 levels in Li++He collision

    International Nuclear Information System (INIS)

    Courbin, C.; Sidis, V.

    1986-01-01

    The determination of alignment and orientation parameters from differential cross section measurements involving the photon-particle coincidence technique prompts theory to investigate a wide variety of electronic transitions both at small and large distances of approach between the collision partners. A theoretical model is presented with a view to explaining alignment and orientation phenomena related to Li + +He*(2 1 P) excitation and Li*(2 2 P)+He + charge exchange excitation in the prototype Li + +He collision. The corresponding discussion is illustrated using a recent ab initio study by the authors [fr

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

    Science.gov (United States)

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

    2016-07-01

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

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

    KAUST Repository

    Deng, Peigang; Yin, Guangyao; Zhang, Tong Yi; Chang, Donald C.; Lee, Yi Kuen

    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.

  8. The theoretical study of full spectrum analysis method for airborne gamma-ray spectrometric data

    International Nuclear Information System (INIS)

    Ni Weichong

    2011-01-01

    Spectra of airborne gamma-ray spectrometry was found to be the synthesis of spectral components of radioelement sources by analyzing the constitution of radioactive sources for airborne gamma-ray spectrometric survey and establishing the models of gamma-ray measurement. The mathematical equation for analysising airborne gamma-ray full spectrometric data can be expressed into matrix and related expansions were developed for the mineral resources exploration, environmental radiation measurement, nuclear emergency monitoring, and so on. Theoretical study showed that the atmospheric radon could be directly computed by airborne gamma-ray spectrometric data with full spectrum analysis without the use of the accessional upward-looking detectors. (authors)

  9. 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.

  10. Experimental study and theoretical simulation of the cross hardening effect in shape memory alloys

    Science.gov (United States)

    Movchan, A. A.; Sil'chenko, A. L.; Kazarina, S. A.

    2017-10-01

    The shapes and the relative position of martensitic inelasticity and forward transformation diagrams are experimentally studied. The strain dependences of the stress in loading under martensitic inelasticity conditions after an experiment on the accumulation of the forward transformation-induced strain at a constant or variable stress are investigated on titanium nickelide samples. It is found that the hardening of the martensite part of the representative volume of a shape memory alloy (titanium nickelide) after forward transformation under a nonmonotonically changing stress can be nonuniform. The cross hardening phenomenon is theoretically described in terms of the model of nonlinear deformation of a shape memory alloy during phase and structural transformations.

  11. External Validity in the Study of Human Development: Theoretical and Methodological Issues

    Science.gov (United States)

    Hultsch, David F.; Hickey, Tom

    1978-01-01

    An examination of the concept of external validity from two theoretical perspectives: a traditional mechanistic approach and a dialectical organismic approach. Examines the theoretical and methodological implications of these perspectives. (BD)

  12. Exploratory experimental and theoretical studies of cyclone gasification of wood powder

    Energy Technology Data Exchange (ETDEWEB)

    Fredriksson, Christian

    1999-11-01

    This thesis describes an exploratory experimental and theoretical study of gasification of wood powder in a cyclone gasifier. The generated gas could be used to operate a gas turbine in a combined cycle power plant. The objective has been to develop the understanding of cyclone gasification by experimental studies of the performance of a cyclone designed in principle as a separation cyclone and by comparisons between the experimental results and theoretical predictions. The experiments were carried out with commercial Swedish wood powder fuels, injected with air or steam/air mixture through two diametrically opposite tangential inlets and gasified at atmospheric pressure in cyclones of two different configurations with a volume of about 0.034 m{sup 3}. The studies show that stable gasification of this fuel can be obtained for a specific fuel feeding rate of about 5 MW/m{sup 3} cyclone volume for equivalence ratios above 0.15 and that the equivalence ratio had to be kept below about 0.4 in order to avoid material temperatures above 950 deg C. A cyclone with a short outlet pipe, designed as a conventional separation cyclone was found to give lower char conversion than a modified cyclone with a long outlet pipe. The heating value of the gas was found to be approximately 4.5 MJ/kg. The dust load in the product gas was measured to between 1000 and 2500 mg/Nm{sup 3}. It was possible to separate at least 40-60% of the potassium and 60-90% of the sodium supplied with the wood. The alkali that left the cyclone with the product gas appear to be in solid or melted phase in the unseparated char particles and consequently not vaporised during gasification. As the K and Na were assumed to remain within the particles during gasification, it was concluded that to reduce the amount of alkali metals in the product gas it would be necessary to improve the particle separation efficiency. The results of the theoretical modelling, using the existing models in the commercial software CFX

  13. Theoretical and experimental studies of heavy liquid metal thermal hydraulics. Proceedings of a technical meeting

    International Nuclear Information System (INIS)

    2006-10-01

    Through the Nuclear Energy Department's Technical Working Group on Fast Reactors (TWG-FR), the IAEA provides a forum for exchange of information on national programmes, collaborative assessments, knowledge preservation, and cooperative research in areas agreed by the Member States with fast reactor and partitioning and transmutation development programmes (e.g. accelerator driven systems (ADS)). Trends in advanced fast reactor and ADS designs and technology development are periodically summarized in status reports, symposia, and seminar proceedings prepared by the IAEA to provide all interested IAEA Member States with balanced and objective information. The use of heavy liquid metals (HLM) is rapidly diffusing in different research and industrial fields. The detailed knowledge of the basic thermal hydraulics phenomena associated with their use is a necessary step for the development of the numerical codes to be used in the engineering design of HLM components. This is particularly true in the case of lead or lead-bismuth eutectic alloy cooled fast reactors, high power particle beam targets and in the case of the cooling of accelerator driven sub-critical cores where the use of computational fluid dynamic (CFD) design codes is mandatory. Periodic information exchange within the frame of the TWG-FR has lead to the conclusion that the experience in HLM thermal fluid dynamics with regard to both the theoretical/numerical and experimental fields was limited and somehow dispersed. This is the case, e.g. when considering turbulent exchange phenomena, free-surface problems, and two-phase flows. Consequently, Member States representatives participating in the 35th Annual Meeting of the TWG-FR (Karlsruhe, Germany, 22-26 April 2002) recommended holding a technical meeting (TM) on Theoretical and Experimental Studies of Heavy Liquid Metal Thermal Hydraulics. Following this recommendation, the IAEA has convened the Technical Meeting on Theoretical and Experimental Studies of

  14. [Social determinants of odontalgia in epidemiological studies: theoretical review and proposed conceptual model].

    Science.gov (United States)

    Bastos, João Luiz Dornelles; Gigante, Denise Petrucci; Peres, Karen Glazer; Nedel, Fúlvio Borges

    2007-01-01

    The epidemiological literature has been limited by the absence of a theoretical framework reflecting the complexity of causal mechanisms for the occurrence of health phenomena / disease conditions. In the field of oral epidemiology, such lack of theory also prevails, since dental caries the leading topic in oral research has been often studied through a biological and reductionist viewpoint. One of the most important consequences of dental caries is dental pain (odontalgia), which has received little attention in studies with sophisticated theoretical models and powerful designs to establish causal relationships. The purpose of this study is to review the scientific literature on the determinants of odontalgia and to discuss theories proposed for the explanation of the phenomenon. Conceptual models and emerging theories on the social determinants of oral health are revised, in an attempt to build up links with the bio-psychosocial pain model, proposing a more elaborate causal model for odontalgia. The framework suggests causal pathways between social structure and oral health through material, psychosocial and behavioral pathways. Aspects of the social structure are highlighted in order to relate them to odontalgia, stressing their importance in discussions of causal relationships in oral health research.

  15. Theoretical and experimental study of actinide complexes with monoamides and organophosphorus ligands in solution

    International Nuclear Information System (INIS)

    Ribokaite, Kristina

    2013-01-01

    Monoamides and organophosphate are of great interest for the nuclear fuel cycle. Such ligands can selectively extract actinides in liquid-liquid extraction processes. The structure of the extractant (its functional group and its alkyl substituents) has a predominant role in the selective separation of actinides. This thesis concerns the theoretical and experimental studies of model systems in the aim of better understanding of the effect on molecular structures of the complexes. Structures of actinides complexes formed with model ligands in simple media (water or methanol in the presence of nitrate ions) have been characterized. At first, the complexation of uranyl by monoamide and phosphine oxide was studied in water and methanol. Molecular Dynamics simulations and DFT calculations were used to quantify the stability of uranyl complexes with those ligands, and to determine their structural properties. The theoretical results were then compared with experimental results obtained by UV-visible, infrared, Raman and EXAFS on the same chemical systems. The results were used to highlight the greater stability of uranyl complexes with phosphine oxide and monoamides. Further spectroscopic measurements combined with molecular modeling were used to gain a better understanding of the coordination mode of nitrate ion around the uranyl in both water and methanol. Finally, DFT calculations were used to study the influence of the structure of the monoamide or organophosphorus ligand and their interaction with the actinides (IV, VI) including steric effects in the first coordination sphere. (author) [fr

  16. 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.

  17. 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,

  18. Study of the hydroxyl radical: Experimental advances in microwave spectroscopy, theoretical model and astrophysical consequences

    International Nuclear Information System (INIS)

    Destombes, Jean-Luc

    1978-01-01

    This research thesis mainly addresses the experimental and theoretical study of the hydroxyl radical, and the consequences of the obtained results in astrophysics which are studied with a model of pumping by the far infrared. After a recall of notions related to microwave spectroscopy and to molecular radio-astronomy, the author more particularly discusses different aspects of microwave spectroscopy in the interstellar environment and in laboratory. He also reviews different types of spectrometers for unsteady molecules. In the second part, he addresses issues related to the hydroxyl radical (OH): presentation of spectrometers, study of the reaction environment, study of the radical microwave spectrum, identification of transitions by frequency measurements. In the last parts, the author addresses some aspects of interstellar OH masers, and reports the application of some results to simple models of pumping by the far infra red

  19. Experimental and theoretical study of the electron cascade induced in a gas by laser light

    International Nuclear Information System (INIS)

    Louis-Jacquet, Michel.

    1978-10-01

    In a laser gas interaction experiment, first electrons created by multiphoton ionization of atoms gain sufficient energy in the laser E.M. wave to promote collisional ionization of other atoms. An experimental and theoretical study of the electron-neutral atom inverse bremsstrahlung process and the consecutive electron cascade is presented. The main basic idea is to create an initial electron population and to study its evolution versus the photon density. A Boltzman equation including several collision terms can describe such a plasma. The resolution by a general eigen values method shows that the electron density growth rate is inversely proportionnal to both neutral atom density and laser light illumination. Experimental conditions were defined in order to insure negligible secondary mechanisms (multiphoton ionization, diffusion, recombination, ...). Using a macroscopic description of the interaction, the growth rate can be deduced from the experimental results. Values are in a rather good agreement with the theoretical ones. Moreover evidence is given of influence of the excited atoms on the multiplication process [fr

  20. A study of brain networks associated with swallowing using graph-theoretical approaches.

    Directory of Open Access Journals (Sweden)

    Bo Luan

    Full Text Available Functional connectivity between brain regions during swallowing tasks is still not well understood. Understanding these complex interactions is of great interest from both a scientific and a clinical perspective. In this study, functional magnetic resonance imaging (fMRI was utilized to study brain functional networks during voluntary saliva swallowing in twenty-two adult healthy subjects (all females, [Formula: see text] years of age. To construct these functional connections, we computed mean partial correlation matrices over ninety brain regions for each participant. Two regions were determined to be functionally connected if their correlation was above a certain threshold. These correlation matrices were then analyzed using graph-theoretical approaches. In particular, we considered several network measures for the whole brain and for swallowing-related brain regions. The results have shown that significant pairwise functional connections were, mostly, either local and intra-hemispheric or symmetrically inter-hemispheric. Furthermore, we showed that all human brain functional network, although varying in some degree, had typical small-world properties as compared to regular networks and random networks. These properties allow information transfer within the network at a relatively high efficiency. Swallowing-related brain regions also had higher values for some of the network measures in comparison to when these measures were calculated for the whole brain. The current results warrant further investigation of graph-theoretical approaches as a potential tool for understanding the neural basis of dysphagia.

  1. Theoretical study of the binding nature of glassy carbon with nickel(II) phthalocyanine complexes

    International Nuclear Information System (INIS)

    Cortez, Luis; Berrios, Cristhian; Yanez, Mauricio; Cardenas-Jiron, Gloria I.

    2009-01-01

    A theoretical study at the semiempirical RHF/PM3(tm) level (tm: transition metal) of the binding nature between a glassy carbon (GC) cluster and a nickel(II) complex (nickel(II) phthalocyanine NiPc, nickel(II) tetrasulphophthalocyanine NiTSPc) was performed. Three types of interactions for GC...NiPc (NiTSPc) were studied: (a) through an oxo (O) bridge, (b) through an hydroxo (OH) bridge, and (c) non-bridge. One layer (NiPc, NiTSPc) and two layers (NiPc...NiPc) of complex were considered. The binding energy calculated showed that in both cases NiPc and NiTSPc, the oxo structures are more stable than the hydroxo ones, and than the non-bridge systems. Charge analysis (NAO) predicted that GC gained more electrons in an oxo structure than in the analogues hydroxo. The theoretical results showed an agreement with the experimental data available, an oxo binding between GC and a nickel complex (NiPc, NiTSPc) in aqueous alkaline solutions is formed.

  2. Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium

    International Nuclear Information System (INIS)

    Guo, Lei; Zhu, Shanhong; Zhang, Shengtao; He, Qiao; Li, Weihua

    2014-01-01

    Highlights: • Three triazole derivatives as corrosion inhibitors were theoretically investigated. • Quantum chemical calculations and Monte Carlo simulations were performed. • Quantitative structure activity relationship (QSAR) approach has been used. • Theoretical conclusions are validated by the consistency with experimental findings. - Abstract: Corrosion inhibitive performance of 4-chloro-acetophenone-O-1′-(1′.3′.4′-triazolyl)-metheneoxime (CATM), 4-fluoro-acetophenone-O-1′-(1′.3′.4′-triazolyl)-metheneoxime (FATM), and 3,4-dichloro-acetophenone-O-1′-(1′.3′.4′-triazolyl)-metheneoxime (DATM) during the acidic corrosion of mild steel surface was investigated using density functional theory (DFT). Quantum chemical parameters such as the highest occupied molecular orbital energy (E HOMO ), the lowest unoccupied molecular orbital energy (E LUMO ), energy gap (ΔE), Mulliken charges, hardness (ξ), dipole moment (μ), and the fraction of electrons transferred (ΔN), were calculated. Quantitative structure activity relationship (QSAR) approach has been used, and a composite index of above-mentioned descriptors was performed to characterize the inhibition performance of the studied molecules. Furthermore, Monte Carlo simulation studies were applied to search for the best configurational space of iron/triazole derivative system

  3. Theoretical study of the binding nature of glassy carbon with nickel(II) phthalocyanine complexes

    Energy Technology Data Exchange (ETDEWEB)

    Cortez, Luis [Laboratorio de Quimica Teorica, Facultad de Quimica y Biologia, Universidad de Santiago de Chile (USACH), Casilla 40, Correo 33, Santiago (Chile); Berrios, Cristhian [Laboratorio de Electrocatalisis, Facultad de Quimica y Biologia, Universidad de Santiago de Chile (USACH), Casilla 40, Correo 33, Santiago (Chile); Yanez, Mauricio [Laboratorio de Recursos Renovables, Centro de Biotecnologia, Universidad de Concepcion, Casilla-160 C, Concepcion (Chile); Cardenas-Jiron, Gloria I., E-mail: gloria.cardenas@usach.cl [Laboratorio de Quimica Teorica, Facultad de Quimica y Biologia, Universidad de Santiago de Chile (USACH), Casilla 40, Correo 33, Santiago (Chile)

    2009-11-26

    A theoretical study at the semiempirical RHF/PM3(tm) level (tm: transition metal) of the binding nature between a glassy carbon (GC) cluster and a nickel(II) complex (nickel(II) phthalocyanine NiPc, nickel(II) tetrasulphophthalocyanine NiTSPc) was performed. Three types of interactions for GC...NiPc (NiTSPc) were studied: (a) through an oxo (O) bridge, (b) through an hydroxo (OH) bridge, and (c) non-bridge. One layer (NiPc, NiTSPc) and two layers (NiPc...NiPc) of complex were considered. The binding energy calculated showed that in both cases NiPc and NiTSPc, the oxo structures are more stable than the hydroxo ones, and than the non-bridge systems. Charge analysis (NAO) predicted that GC gained more electrons in an oxo structure than in the analogues hydroxo. The theoretical results showed an agreement with the experimental data available, an oxo binding between GC and a nickel complex (NiPc, NiTSPc) in aqueous alkaline solutions is formed.

  4. Theoretical and Experimental Study on Vibration Propagation in PMMA Components in Ultrasonic Bonding Process

    Directory of Open Access Journals (Sweden)

    Yibo Sun

    2017-03-01

    Full Text Available Ultrasonic bonding has an increasing application in the micro assembly of polymeric micro-electro mechanical systems (MEMS with high requirements for fusion precision. In the ultrasonic bonding process, the propagation of ultrasonic vibration in polymer components is related to the interfacial fusion, which can be used as a monitoring parameter to control ultrasonic energy. To study the vibration propagation in viscoelastic polymer components, finite element analysis on the bonding of poly methyl methacrylate (PMMA micro connector to substrate for microfluidic system is carried out. Curves of propagated vibration amplitude corresponding to interfacial temperatures are obtained. The ultrasonic vibration propagated in PMMA components are measured through experiments. The theoretical and experimental results are contrasted to analyze the change mechanism of vibration propagation related to temperature. Based on the ultrasonic bonding process controlled by the feedback of vibration propagation, interfacial fusions at different vibration propagation states are obtained through experiments. Interfacial fusion behavior is contrasted to the propagated vibration amplitude in theoretical and experimental studies. The relation between vibration propagation and fusion degree is established with the proper parameter range for the obtained high quality bonding.

  5. Experimental and theoretical studies of the effects of nonuniformities in equilibrium MHD generators

    International Nuclear Information System (INIS)

    Rosenbaum, M.; Shamma, S.E.; Louis, J.F.

    1980-01-01

    An experimental study of the effects of thermal and velocity nonuniformities is performed in an equilibrium plasma for a range of Hall parameters. An electrodeless MHD disk generator with radial flow is chosen as the ideal geometry for these experiments. By introducing equally spaced cold blades in the flow, it is possible to create well defined two-dimensional wake nonuniformities with strong variations of the plasma properties in the direction normal to the magnetic field and the flow. This type of nonuniformity is predicted to provide the strongest reduction of Hall coefficient and effective conductivity for high values of Hall parameter. This degradation is controlled by both the level of nonuniformities and the value of the ideal Hall parameter. The former is dependent upon the number of blades (root mean square deviation of the conductivity), and the latter is dependent upon the values of the magnetic field intensities. The results provide basic quantitative information about the effects of conductivity and velocity nonuniformities on the performance of equilibrium MHD generators over a wide range of Hall coefficients, between 2 and 7. Reduction formulae are established between the effective and ideal Hall parameters for different levels of nonuniformities intensities. Theoretical predictions are derived from a detailed two-dimensional electrodynamic analysis and a simplified engineering model based on a generalization of Rosa's layer model. These experiments validate the analytical studies and support the use of the theoretical layer models in describing the effect of boundary layers on the performance of linear generators

  6. Theoretical study of the structure and reactivity of lanthanide and actinide based organometallic complexes

    International Nuclear Information System (INIS)

    Barros, N.

    2007-06-01

    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)

  7. In vitro drug interaction of levocetirizine and diclofenac: Theoretical and spectroscopic studies

    Science.gov (United States)

    Abo Dena, Ahmed S.; Abdel Gaber, Sara A.

    2017-06-01

    Levocetirizine dihydrochloride is known to interact with some anti-inflammatory drugs. We report here a comprehensive integrated theoretical and experimental study for the in vitro drug interaction between levocetirizine dihydrochloride (LEV) and diclofenac sodium (DIC). The interaction of the two drugs was confirmed by the molecular ion peak obtained from the mass spectrum of the product. Moreover, FTIR and 1HNMR spectra of the individual drugs and their interaction product were inspected to allocate the possible sites of interaction. In addition, quantum mechanical DFT calculations were performed to search for the interaction sites and to verify the types of interactions deduced from the spectroscopic studies such as charge-transfer and non-bonding π-π interactions. It was found that the studied drugs interact with each other in aqueous solution via four types of interactions, namely, ion-pair formation, three weak hydrogen bonds, non-bonding π-π interactions and charge-transfer from DIC to LEV.

  8. Theoretical study of the electromechanical efficiency of a loaded tubular dielectric elastomer actuator

    DEFF Research Database (Denmark)

    Rechenbach, Björn; Willatzen, Morten; Lassen, Benny

    2016-01-01

    The electromechanical efficiency of a loaded tubular dielectric elastomer actuator (DEA) is investigated theoretically. In previous studies, the external system, on which the DEA performs mechanical work, is implemented implicitly by prescribing the stroke of the DEA in a closed operation cycle....... Here, a more generic approach, modelling the external system by a frequency-dependent mechanical impedance which exerts a certain force on the DEA depending on its deformation, is chosen. It admits studying the dependence of the electromechanical efficiency of the DEA on the external system. A closed...... operation cycle is realized by exciting the DEA electrically by a sinusoidal voltage around a bias voltage. A detailed parametric study shows that the electromechanical efficiency is highly dependent on the frequency, amplitude, and bias of the excitation voltage and the mechanical impedance of the external...

  9. Study of cognitive sphere in children and adolescents with congenital myopathy (theoretical review

    Directory of Open Access Journals (Sweden)

    V. A. Erokhina

    2013-08-01

    Full Text Available This paper presents an analysis of current approaches to the study of states of higher mental functions in children and adolescents suffering from various forms of hereditary myopathies. The aim of this work is to study the theoretical rationale and the possibility of specific disorders of mental function in children and adolescents with congenital myopathies. To achieve this objective during the study it was necessary to solve the following problems: give a description of the various groups and forms of congenital myopathies, their clinical characteristics; justify the possibility of considering the hereditary myopathies as a factor in the formation of changes in visual-spatial activities and thinking; evaluate the possibility to use complex neuropsychological psycho-diagnostic techniques for investigating the state of the higher mental functions of children with congenital myopathies. The possibility of neuropsychological correction for this category of patients is discussed also.

  10. A New Theoretical Approach to Single-Molecule Fluorescence Optical Studies of RNA Dynamics

    International Nuclear Information System (INIS)

    Zhao Xinghai; Shan Guangcun; Bao Shuying

    2011-01-01

    Single-molecule fluorescence spectroscopy in condensed phases has many important chemical and biological applications. The single-molecule fluorescence measurements contain information about conformational dynamics on a vast range of time scales. Based on the data analysis protocols methodology proposed by X. Sunney Xie, the theoretical study here mainly focuses on the single-molecule studies of single RNA with interconversions among different conformational states, to with a single FRET pair attached. We obtain analytical expressions for fluorescence lifetime correlation functions that relate changes in fluorescence lifetime to the distance-dependent FRET mechanism within the context of the Smoluchowski diffusion model. The present work establishes useful guideline for the single-molecule studies of biomolecules to reveal the complicated folding dynamics of single RNA molecules at nanometer scale.

  11. Experimental and theoretical studies of a pyrazole-thiazolidin-2,4-di-one hybrid

    Science.gov (United States)

    Mushtaque, Md.; Avecilla, Fernando; Haque, Ashanul; Perwez, Ahmad; Khan, Md. Shahzad; Rizvi, M. Moshahid Alam

    2017-08-01

    The present work describes synthesis, characterization and biological evaluations of a hybrid compound 10 composed of two intriguing scaffolds pyrazole and thiazolidin-2,4-di-one. The title compound was obtained via multi-step reaction and characterized by a number of techniques (viz. IR, UV-Visible, 1H-NMR, 13C-NMR and MS) including X-ray crystallography. The structural and photophysical data of compound 10 were well supported by theoretical calculations performed at density functional (DFT) level. In-vitro anticancer studies on different human cancer cell lines indicated moderate to low activity of the compounds. The molecular target of the compound was predicted through in-silico studies. Finding of the studies are presented herein.

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

    Science.gov (United States)

    Bokarev, Sergey; Efimov, Stefan

    2017-11-01

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

  13. An experimental and theoretical study of reaction steps relevant to the methanol-to-hydrocarbons reaction

    Energy Technology Data Exchange (ETDEWEB)

    Svelle, Stian

    2004-07-01

    The primary objective of the present work is to obtain new insight into the reaction mechanism of the zeolite catalyzed methanol-to-hydrocarbons (MTH) reaction. It was decided to use both experimental and computational techniques to reach this goal. An investigation of the n-butene + methanol system was therefore initiated. Over time, it became apparent that it was possible to determine the rate for the methylation of n-butene by methanol. The ethene and propene systems were therefore reexamined in order to collect kinetic information also for those cases. With the development of user-friendly quantum chemistry programs such as the Gaussian suite of programs, the possibility of applying quantum chemical methods to many types of problems has become readily available even for non-experts. When performing mechanistic studies, there is quite often a considerable synergy effect when combining experimental and computational approaches. The methylation reactions mentioned above turned out to be an issue well suited for quantum chemical investigations. The incentive for examining the halomethane reactivity was the clear analogy to the MTH reaction system. Alkene dimerization was also a reaction readily examined with quantum chemistry. As discussed in the introduction of this thesis, polymethylbenzenes, or their cationic counterparts, are suspected to be key intermediates in the MTH reaction. It was therefore decided to investigate the intrinsic reactivity of these species in the gas-phase by employing sophisticated mass spectrometric (MS) techniques in collaboration with the MS group at the Department of Chemistry, University of Oslo The data thus obtained will also be compared with results from an ongoing computational study on gas phase polymethylbenzenium reactivity. 6 papers presenting various studies are included. The titles are: 1) A Theoretical Investigation of the Methylation of Alkenes with Methanol over Acidic Zeolites. 2) A Theoretical Investigation of the

  14. An experimental and theoretical study of reaction steps relevant to the methanol-to-hydrocarbons reaction

    Energy Technology Data Exchange (ETDEWEB)

    Svelle, Stian

    2004-07-01

    The primary objective of the present work is to obtain new insight into the reaction mechanism of the zeolite catalyzed methanol-to-hydrocarbons (MTH) reaction. It was decided to use both experimental and computational techniques to reach this goal. An investigation of the n-butene + methanol system was therefore initiated. Over time, it became apparent that it was possible to determine the rate for the methylation of n-butene by methanol. The ethene and propene systems were therefore reexamined in order to collect kinetic information also for those cases. With the development of user-friendly quantum chemistry programs such as the Gaussian suite of programs, the possibility of applying quantum chemical methods to many types of problems has become readily available even for non-experts. When performing mechanistic studies, there is quite often a considerable synergy effect when combining experimental and computational approaches. The methylation reactions mentioned above turned out to be an issue well suited for quantum chemical investigations. The incentive for examining the halomethane reactivity was the clear analogy to the MTH reaction system. Alkene dimerization was also a reaction readily examined with quantum chemistry. As discussed in the introduction of this thesis, polymethylbenzenes, or their cationic counterparts, are suspected to be key intermediates in the MTH reaction. It was therefore decided to investigate the intrinsic reactivity of these species in the gas-phase by employing sophisticated mass spectrometric (MS) techniques in collaboration with the MS group at the Department of Chemistry, University of Oslo The data thus obtained will also be compared with results from an ongoing computational study on gas phase polymethylbenzenium reactivity. 6 papers presenting various studies are included. The titles are: 1) A Theoretical Investigation of the Methylation of Alkenes with Methanol over Acidic Zeolites. 2) A Theoretical Investigation of the

  15. Theoretical and experimental studies on a magnetorheological brake operating under compression plus shear mode

    International Nuclear Information System (INIS)

    Sarkar, C; Hirani, H

    2013-01-01

    The torque characteristics of magnetorheological brakes, consisting of rotating disks immersed in a MR fluid and enclosed in an electromagnetic casing, are controlled by regulating the yield stress of the MR fluid. An increase in yield stress increases the braking torque, which means that the higher the yield strength of the MR fluid, the better the performance of the MR brake will be. In the present research an application of compressive force on MR fluid has been proposed to increase the torque capacity of MR brakes. The mathematical expressions to estimate the torque values for MR brake, operating under compression plus shear mode accounting Herschel–Bulkley shear thinning model, have been detailed. The required compressive force on MR fluid of the proposed brake has been applied using an electromagnetic actuator. The development of a single-plate MR disk brake and an experimental test rig are described. Experiments have been performed to illustrate braking torque under different control currents (0.0–2.0 A). The torque results have been plotted and compared with theoretical study. Experimental results as well as theoretical calculations indicate that the braking torque of the proposed MR brake is higher than that of the MR brake operating only under shear. (paper)

  16. A quantum theoretical study of reactions of methyldiazonium ion with DNA base pairs

    International Nuclear Information System (INIS)

    Shukla, P.K.; Ganapathy, Vinay; Mishra, P.C.

    2011-01-01

    Graphical abstract: Reactions of methyldiazonium ion at the different sites of the DNA bases in the Watson-Crick GC and AT base pairs were investigated employing density functional and second order Moller-Plesset (MP2) perturbation theories. Display Omitted Highlights: → Methylation of the DNA bases is important as it can cause mutation and cancer. → Methylation reactions of the GC and AT base pairs with CH 3 N 2 + were not studied earlier theoretically. → Experimental observations have been explained using theoretical methods. - Abstract: Methylation of the DNA bases in the Watson-Crick GC and AT base pairs by the methyldiazonium ion was investigated employing density functional and second order Moller-Plesset (MP2) perturbation theories. Methylation at the N3, N7 and O6 sites of guanine, N1, N3 and N7 sites of adenine, O2 and N3 sites of cytosine and the O2 and O4 sites of thymine were considered. The computed reactivities for methylation follow the order N7(guanine) > N3(adenine) > O6(guanine) which is in agreement with experiment. The base pairing in DNA is found to play a significant role with regard to reactivities of the different sites.

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

    Science.gov (United States)

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

    2014-10-28

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

  18. Theoretical study of the aluminum melting curve to very high pressure

    International Nuclear Information System (INIS)

    Moriarty, J.A.; Young, D.A.; Ross, M.

    1984-01-01

    A detailed theoretical study of the Al melting curve from normal melting conditions to pressures in the vicinity of 2 Mbar is presented. The analysis is based on two parallel, but distinct, treatments of the metal: the first from rigorous generalized pseudopotential theory involving first-principles nonlocal pseudopotentials and the second from a parametrized local pseudopotential model which has been accurately fit to first-principles band-theory and experimental equation-of-state data. Both treatments utilize full lattice-dynamical calculations of the phonon free energy in the solid, within the harmonic approximation, and fluid variational theory to obtain the free energy of the liquid. Particular attention is focused on the choice of the reference system in implementing the fluid variational theory. It is shown that in Al the soft-sphere model of Ross produces a lower (and hence more accurate) liquid free energy than either the hard-sphere or one-component-plasma reference systems, and is, moreover, necessary to obtain a reasonable quantitative description of the melting properties. With the soft-sphere system, the two theoretical treatments give results in good overall agreement with each other and with experiment. In particular, melting on the shock Hugoniot is predicted to begin at about 1.2 Mbar and to end at about 1.55 Mbar, in excellent agreement with the recent preliminary measurements of McQueen

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

    International Nuclear Information System (INIS)

    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 (Ce_2S_3) pigments showed the same trend as that seen experimentally. - Highlights: • Theoretical framework to simulate color-fading process of paints. • Good comparison between simulation and experimental data. • Color Fading depends on total amount of perceptible pigments.

  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. Experimental and theoretical study on field emission properties of zinc oxide nanoparticles decorated carbon nanotubes

    Science.gov (United States)

    Li, Xin; Zhou, Wei-Man; Liu, Wei-Hua; Wang, Xiao-Li

    2015-05-01

    Field emission properties of zinc oxide (ZnO) nanoparticles (NPs) decorated carbon nanotubes (CNTs) are investigated experimentally and theoretically. CNTs are in situ decorated with ZnO NPs during the growth process by chemical vapor deposition using a carbon source from the iron phthalocyanine pyrolysis. The experimental field emission test shows that the ZnO NP decoration significantly improves the emission current from 50 μA to 275 μA at 550 V and the reduced threshold voltage from 450 V to 350 V. The field emission mechanism of ZnO NPs on CNTs is theoretically studied by the density functional theory (DFT) combined with the Penn-Plummer method. The ZnO NPs reconstruct the ZnO-CNT structure and pull down the surface barrier of the entire emitter system to 0.49 eV so as to reduce the threshold electric field. The simulation results suggest that the presence of ZnO NPs would increase the LDOS near the Fermi level and increase the emission current. The calculation results are consistent with the experiment results. Project supported by the National Natural Science Foundation of China (Grant Nos. 91123018, 61172040, and 61172041) and the Natural Science Foundation of Shaanxi Province, China (Grant No. 2014JM7277).

  2. Experimental and theoretical study on field emission properties of zinc oxide nanoparticles decorated carbon nanotubes

    International Nuclear Information System (INIS)

    Li Xin; Zhou Wei-Man; Liu Wei-Hua; Wang Xiao-Li

    2015-01-01

    Field emission properties of zinc oxide (ZnO) nanoparticles (NPs) decorated carbon nanotubes (CNTs) are investigated experimentally and theoretically. CNTs are in situ decorated with ZnO NPs during the growth process by chemical vapor deposition using a carbon source from the iron phthalocyanine pyrolysis. The experimental field emission test shows that the ZnO NP decoration significantly improves the emission current from 50 μA to 275 μA at 550 V and the reduced threshold voltage from 450 V to 350 V. The field emission mechanism of ZnO NPs on CNTs is theoretically studied by the density functional theory (DFT) combined with the Penn–Plummer method. The ZnO NPs reconstruct the ZnO–CNT structure and pull down the surface barrier of the entire emitter system to 0.49 eV so as to reduce the threshold electric field. The simulation results suggest that the presence of ZnO NPs would increase the LDOS near the Fermi level and increase the emission current. The calculation results are consistent with the experiment results. (paper)

  3. Theoretical study of turbulent channel flow - Bulk properties, pressure fluctuations, and propagation of electromagnetic waves

    Science.gov (United States)

    Canuto, V. M.; Hartke, G. J.; Battaglia, A.; Chasnov, J.; Albrecht, G. F.

    1990-01-01

    In this paper, we apply two theoretical turbulence models, DIA and the recent GISS model, to study properties of a turbulent channel flow. Both models provide a turbulent kinetic energy spectral function E(k) as the solution of a non-linear equation; the two models employ the same source function but different closures. The source function is characterized by a rate n sub s (k) which is derived from the complex eigenvalues of the Orr-Sommerfeld (OS) equation in which the basic flow is taken to be of a Poiseuille type. The O-S equation is solved for a variety of Reynolds numbers corresponding to available experimental data. A physical argument is presented whereby the central line velocity characterizing the basic flow, U0 sup L, is not to be identified with the U0 appearing in the experimental Reynolds number. The theoretical results are compared with two types of experimental data: (1) turbulence bulk properties, and (2) properties that depend strongly on the structure of the turbulence spectrum at low wave numbers. The only existing analytical expression for Pi (k) cannot be used in the present case because it applies to the case of a flat plate, not a finite channel.

  4. Theoretical and experimental study of Chen chaotic system with notch filter feedback control

    International Nuclear Information System (INIS)

    Ming, Zhang Xiao; Jian-Hua, Peng; Ju-Fang, Chen

    2010-01-01

    Since the past two decades, the time delay feedback control method has attracted more and more attention in chaos control studies because of its simplicity and efficiency compared with other chaos control schemes. Recently, it has been proposed to suppress low-dimensional chaos with the notch filter feedback control method, which can be implemented in a laser system. In this work, we have analytically determined the controllable conditions for notch filter feedback controlling of Chen chaotic system in terms of the Hopf bifurcation theory. The conditions for notch filter feedback controlled Chen chaoitc system having a stable limit cycle solution are given. Meanwhile, we also analysed the Hopf bifurcation direction, which is very important for parameter settings in notch filter feedback control applications. Finally, we apply the notch filter feedback control methods to the electronic circuit experiments and numerical simulations based on the theoretical analysis. The controlling results of notch filter feedback control method well prove the feasibility and reliability of the theoretical analysis. (general)

  5. THEORETICAL AND METHODOLOGICAL BASIS OF THE STUDY OF ENVIRONMENTAL AUDIT IN KAZAKHSTAN

    Directory of Open Access Journals (Sweden)

    V. Berezuyuk

    2014-12-01

    Full Text Available Practical problems of modern economic development of the country are associated with unresolved major theoretical issues in the field of auditing. One of them, in our opinion, is to determine the status of the audit as a form of scientific knowledge. This, in turn, requires a clear definition of the subject of audit, missing not only in domestic but also foreign economic literature. Theoretical study of the content and scope of the audit showed that there are different interpretations of this concept in the countries with developed market economies (US, UK and the Kazakhstan legislation. Analysis of multiple interpretations and definitions revealed a narrow view of the audit activities in Kazakhstan legislation. In order to improve the efficiency of the audit work is recommended management of large and medium-sized organizations use simulation methods, structural analysis and design based on the Conditional Split of the company business processes, sub-processes, procedures, functions, etc., which, ultimately, will allow Sort already performed the action and determine the need for the implementation of new procedures or functions aimed at improving the quality of the audit. Each audit organization yourself looking for ways to improve the quality of solutions using a variety of techniques, using the experience and creating in-house auditing standards, in particular, for the effective planning of the audit.

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

    International Nuclear Information System (INIS)

    Huang, Ming; Chen, Wenxi

    2012-01-01

    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. (paper)

  7. Theoretical studies of turbulence and anomalous transport in toroidal confinement devices

    International Nuclear Information System (INIS)

    Terry, P.W.

    1990-01-01

    The research performed under this grant during the current year has focused on key issues with respect to turbulence and transport in toroidal confinement devices. This work includes theoretical and computational studies of electron thermal confinement which have concentrated on the role of sheared poloidal flow in suppressing turbulence and transport, trapped ion convective cell turbulence and microtearing turbulence; analytical studies of anomalous particle transport and pinch mechanisms, and comparison with experimental measurement; development of the theory of self-consistent radial transport of field-aligned momentum in the tokamak and RFP; and work on other topics (ion temperature gradient driven turbulence, RFP fluctuation theory, coherent structures). Progress and publications in these areas are briefly summarized in this report. 20 refs

  8. Theoretical and Experimental Studies of New Polymer-Metal High-Dielectric Constant Nanocomposites

    Science.gov (United States)

    Ginzburg, Valeriy; Elwell, Michael; Myers, Kyle; Cieslinski, Robert; Malowinski, Sarah; Bernius, Mark

    2006-03-01

    High-dielectric-constant (high-K) gate materials are important for the needs of electronics industry. Most polymers have dielectric constant in the range 2 materials with K > 10 it is necessary to combine polymers with ceramic or metal nanoparticles. Several formulations based on functionalized Au-nanoparticles (R ˜ 5 -— 10 nm) and PMMA matrix polymer are prepared. Nanocomposite films are subsequently cast from solution. We study the morphology of those nanocomposites using theoretical (Self-Consistent Mean-Field Theory [SCMFT]) and experimental (Transmission Electron Microscopy [TEM]) techniques. Good qualitative agreement between theory and experiment is found. The study validates the utility of SCMFT as screening tool for the preparation of stable (or at least metastable) polymer/nanoparticle mixtures.

  9. Theoretical and Numerical Study of Seismoelectric Logs for Logging While Drilling (LWD

    Directory of Open Access Journals (Sweden)

    Sun Xiang-Yang

    2017-01-01

    Full Text Available When the acoustic field propagates in the porous medium, the electromagnetic wave can be induced by the seismoelectric effects which can be used in the logging. This paper studies the seismoelectric wave field and deduces the formulations of the acoustic and electromagnetic field of the liquid in the well, and gives the acoustic and electromagnetic boundary conditions between the driller collar and the log liquid, when the driller collar is added. We also do the numerical simulation of the seismoelectric wave field excited by monopole source, study the velocity dispersion characteristics of the acoustic and electromagnetic field, and investigate the detective depth of the seismoelectric logs. Through the simulation we know the seismoelectric logs can avoid the interference of drill collar wave. This paper also provides theoretical guidance for the design of receiving antenna.

  10. Activity systems modeling as a theoretical lens for social exchange studies

    Directory of Open Access Journals (Sweden)

    Ernest Jones

    2016-01-01

    Full Text Available The social exchange perspective seeks to acknowledge, understand and predict the dynamics of social interactions. Empirical research involving social exchange constructs have grown to be highly technical including confirmatory factor analysis to assess construct distinctiveness and structural equation modeling to assess construct causality. Each study seemingly strives to assess how underlying social exchange theoretic constructs interrelate. Yet despite this methodological depth and resultant explanatory and predictive power, a significant number of studies report findings that, once synthesized, suggest an underlying persistent threat of conceptual or construct validity brought about by a search for epistemological parsimony. Further, it is argued that a methodological approach that embraces inherent complexity such as activity systems modeling facilitates the search for simplified models while not ignoring contextual factors.

  11. Theoretical and experimental studies of runaway electrons in the TEXTOR tokamak

    International Nuclear Information System (INIS)

    Abdullaev, S.S.; Finken, K.H.; Wongrach, K.; Willi, O.

    2016-01-01

    Theoretical and experimental studies of runaway electrons in tokamaks and their mitigations, particularly the recent studies performed by a group of the Heinrich-Heine University Duesseldorf in collaboration with the Institute of Energy and Climate Research of the Research Centre (Forschungszentrum) of Juelich are reviewed. The main topics focus on (i) runaway generation mechanisms, (ii) runaway orbits in equilibrium plasma, (iii) transport in stochastic magnetic fields, (iv) diagnostics and investigations of transport of runaway electron and their losses in low density discharges (v) runaway electrons during plasma disruptions, and (vi) runaway mitigation methods. The development of runaway diagnostics enables the measurement of runaway electrons in both the centre and edge of the plasma. The diagnostics provide an absolute runaway energy resolved measurement, the radial decay length of runaway electrons and, the structure and dynamics of runaway electron beams. The new mechanism of runaway electron formation during plasma disruptions is discussed.

  12. A theoretical and mass spectrometry study of the fragmentation of mycosporine-like amino acids

    Science.gov (United States)

    Cardozo, Karina H. M.; Vessecchi, Ricardo; Carvalho, Valdemir M.; Pinto, Ernani; Gates, Paul J.; Colepicolo, Pio; Galembeck, Sérgio E.; Lopes, Norberto P.

    2008-06-01

    In the present study, the mycosporine-like amino acids (MAAs) were isolated from the marine red alga Gracilaria tenuistipitata and analysed by high-resolution accurate-mass sequential mass spectrometry (MSn). In addition to the proposed fragmentation mechanism based on the MSn analysis, it is clearly demonstrated that the elimination of mass 15 is a radical processes taking place at the methoxyl substituent of the double bond. This characteristic loss of a methyl radical was studied by theoretical calculations and the homolytic cleavage of the OC bond is suggested to be dependent on the bond weakening. The protonation site of the MAAs was indicated by analysis of the Fukui functions and the relative Gibbs energies of the several possible protonated forms.

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

    Science.gov (United States)

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

    2012-03-07

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

  14. 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

    . Originality/value - Many different Solar Combisystem designs have been commercialized over the years. In the IEA-SHC Task 26, twenty one solar combisystems have been described and analyzed. Maybe the mantle tank approach also for solar combisystems can be used with advantage? This might be possible...... if the solar heating system is based on a so called bikini tank. Therefore the new developed solar combisystems based on bikini tanks is compared to the tank-in-tank solar combisystems to elucidate which one is suitable for three different houses with low energy heating demand, medium and high heating demand.......Purpose - Low flow bikini solar combisystems and high flow tank-in-tank solar combisystems have been studied theoretically. The aim of the paper is to study which of these two solar combisystem designs is suitable for different houses. The thermal performance of solar combisystems based on the two...

  15. Theoretical and experimental studies of runaway electrons in the TEXTOR tokamak

    Energy Technology Data Exchange (ETDEWEB)

    Abdullaev, S.S.; Finken, K.H.; Wongrach, K.; Willi, O.

    2016-07-01

    Theoretical and experimental studies of runaway electrons in tokamaks and their mitigations, particularly the recent studies performed by a group of the Heinrich-Heine University Duesseldorf in collaboration with the Institute of Energy and Climate Research of the Research Centre (Forschungszentrum) of Juelich are reviewed. The main topics focus on (i) runaway generation mechanisms, (ii) runaway orbits in equilibrium plasma, (iii) transport in stochastic magnetic fields, (iv) diagnostics and investigations of transport of runaway electron and their losses in low density discharges (v) runaway electrons during plasma disruptions, and (vi) runaway mitigation methods. The development of runaway diagnostics enables the measurement of runaway electrons in both the centre and edge of the plasma. The diagnostics provide an absolute runaway energy resolved measurement, the radial decay length of runaway electrons and, the structure and dynamics of runaway electron beams. The new mechanism of runaway electron formation during plasma disruptions is discussed.

  16. Theoretical studies of the heating of toroidal plasmas with radio frequency electromagnetic radiation. Final report

    International Nuclear Information System (INIS)

    Glasser, A.H.; Swanson, D.G.; Wersinger, J.M.

    1982-01-01

    The continuation of a program of theoretical studies of the heating of toroidal plasmas with radio frequency (RF) electromagnetic radiation is proposed. Funding for this project first began on September 3, 1981, and will expire on April 2, 1982. A summary of the principal accomplishments of the first five months of the project is presented. These include the acquisition of computer terminals and modems, the implementation of existing codes on the MFECC C Cray Computer, the extension of the LHTOR lower hybrid toroidal ray tracing code to the full electromagnetic dispersion relation, the implementation of graphic output from the code, the beginning of extensive parameter studies, the beginning of an analytical treatment of the mode conversion layer associated with singular harmonic absorption, and the introduction of a graduate student into the program

  17. Theoretical studies of flash x-ray diagnostics for fuel motion experiments

    International Nuclear Information System (INIS)

    Halbleib, J.A. Sr.; Phillips, A.R.

    1975-09-01

    The results of preliminary theoretical studies concerning the possible employment of short-pulse, high-current field emission diodes as sources for the flash x-ray diagnostics of fuel-pin motion are reported. The predicted thick-target photon environments are obtained from state-of-the-art coupled electron/photon transport models. Through qualitative figures of merit these environments are used to study the importance of source current and voltage. For a selected experimental configuration a comparison is made between the absolute flash x-ray imaging signals predicted for these environments and Monte Carlo/analytic calculations of absolute fission-gamma backgrounds. These preliminary data suggest that field emission sources operating at voltages in the 1-to 5-MeV range and at currents of the order of 100-kA or greater may be adequate diagnostic sources for test-pin configurations as complex as a full LMFBR subassembly

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

    Science.gov (United States)

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

    2018-03-01

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

  19. Inhibition of mild steel corrosion in acid solution by Pheniramine drug: Experimental and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Ahamad, Ishtiaque [Department of Applied Chemistry, Institute of Technology, Banaras Hindu University, Varanasi 221 005 (India); Prasad, Rajendra [Department of Chemistry, SGB Amravati University, Amravati 444 602 (India); Quraishi, M.A., E-mail: maquraishi@rediffmail.co [Department of Applied Chemistry, Institute of Technology, Banaras Hindu University, Varanasi 221 005 (India)

    2010-09-15

    Inhibition of mild steel corrosion in 1 M HCl solution by Pheniramine drug was studied using weight loss, electrochemical impedance spectroscopy, linear polarization resistance, and potentiodynamic polarization measurements. The values of activation energy (E{sub a}) and different thermodynamic parameters such as adsorption equilibrium constant (K{sub ads}), free energy of adsorption ({Delta}G{sub ads}{sup o}), adsorption enthalpy ({Delta}H{sub ads}{sup o}) and adsorption entropy ({Delta}S{sub ads}{sup o}) were calculated and discussed. The adsorption process of studied drug on mild steel surface obeys the Langmuir adsorption isotherm. Potentiodynamic polarization measurements showed that Pheniramine is mixed-type inhibitor. Further, theoretical calculations were carried out and relations between computed parameters and experimental inhibition efficiency were discussed.

  20. Inhibition of mild steel corrosion in acid solution by Pheniramine drug: Experimental and theoretical study

    International Nuclear Information System (INIS)

    Ahamad, Ishtiaque; Prasad, Rajendra; Quraishi, M.A.

    2010-01-01

    Inhibition of mild steel corrosion in 1 M HCl solution by Pheniramine drug was studied using weight loss, electrochemical impedance spectroscopy, linear polarization resistance, and potentiodynamic polarization measurements. The values of activation energy (E a ) and different thermodynamic parameters such as adsorption equilibrium constant (K ads ), free energy of adsorption (ΔG ads o ), adsorption enthalpy (ΔH ads o ) and adsorption entropy (ΔS ads o ) were calculated and discussed. The adsorption process of studied drug on mild steel surface obeys the Langmuir adsorption isotherm. Potentiodynamic polarization measurements showed that Pheniramine is mixed-type inhibitor. Further, theoretical calculations were carried out and relations between computed parameters and experimental inhibition efficiency were discussed.

  1. Theoretical studies on the catalytic oxidation of carbon monoxide on nickel clusters

    Energy Technology Data Exchange (ETDEWEB)

    Srivastava, A.K.; Kojima, I.; Miyazaki, E.

    1986-01-01

    Complete neglect of differential overlap (CNDO) molecular orbital calculations using the method of Anno and Sakai for the evaluation of the valence orbital ionization potential (VOIP) were performed with the aim of studying the oxidation of carbon monoxide on nickel clusters. A cluster surface was assumed to be preadsorbed with oxygen and the variation of various bond energies with the approach of a carbon monoxide molecule was studied for different models. Various possibilities for the reaction path are discussed in the light of the theoretical findings and it is suggested that at a low coverage of oxygen the reaction may follow a Langmuir-Hinshelwood path, whereas at a high coverage, an Eley-Rideal path might be more probable. 55 references, 13 figures.

  2. Adsorption of uranium composites onto saltrock oxides - experimental and theoretical study.

    Science.gov (United States)

    Ivanova, Bojidarka; Spiteller, Michael

    2014-09-01

    The study encompassed experimental mass spectrometric and theoretical quantum chemical studies on adsorption of uranium species in different oxidation states of the metal ion, and oxides of UxOy(n+) type, where x = 1 or 3, y = 2 or 8, and n = 0, 1 or 2 onto nanosize-particles of saltrock oxides MO (M = Mg(II), Ca(II), Ni(II), Co(II), Sr(II) or Ba(II)), M2Oy (M = Au(III) or Ag(I), y = 3 or 1) silicates 3Al2O3.2SiO2, natural kaolinite (Al2O2·2SiO2·2H2O), illite (K0.78Ca0.02Na0.02(Mg0.34Al1.69Fe(III)0.02)[Si3.35Al0.65]O10(OH)2·nH2O), CaSiO3, 3MgO·4SiO2,H2O, and M(1)M(2)(SiO4)X2 (M(1) = M(2) = Al or M(1) = K, M(2) = Al, X = F or Cl), respectively. The UV-MALDI-Orbitrap mass spectrometry was utilized in solid-state and semi-liquid colloidal state, involving the laser ablation at λex = 337.2 nm. The theoretical modeling and experimental design was based on chemical-, physico-chemical, physical and biological processes involving uranium species under environmental conditions. Therefore, the results reported are crucial for quality control and monitoring programs for assessment of radionuclide migration. They impact significantly the methodology for evaluation of human health risk from radioactive contamination. The study has importance for understanding the coordination and red-ox chemistry of uranium compounds as well. Due to the double nature of uranium between rare element and superconductivity like materials as well as variety of oxidation states ∈ (+1)-(+6), the there remain challenging areas for theoretical and experimental research, which are of significant importance for management of nuclear fuel cycles and waste storage. Copyright © 2014 Elsevier Ltd. All rights reserved.

  3. Theoretical Studies of the Electronic Structure of the Compounds of the Actinide Elements

    International Nuclear Information System (INIS)

    Kaltsoyannis, Nikolas; Hay, P.J.; Li, Jun; Blaudeau, Jean-Philippe; Bursten, Bruce E.

    2006-01-01

    In this chapter, we will present an overview of the theoretical and computational developments that have increased our understanding of the electronic structure of actinide-containing molecules and ions. The application of modern electronic structure methodologies to actinide systems remains one of the great challenges in quantum chemistry; indeed, as will be discussed below, there is no other portion of the periodic table that leads to the confluence of complexity with respect to the calculation of ground- and excited-state energies, bonding descriptions, and molecular properties. But there is also no place in the periodic table in which effective computational modeling of electronic structure can be more useful. The difficulties in creating, isolating, and handling many of the actinide elements provide an opportunity for computational chemistry to be an unusually important partner in developing the chemistry of these elements. The importance of actinide electronic structure begins with the earliest studies of uranium chemistry and predates the discovery of quantum mechanics. The fluorescence of uranyl compounds was observed as early as 1833, a presage of the development of actinometry as a tool for measuring photochemical quantum yields. Interest in nuclear fuels has stimulated tremendous interest in understanding the properties, including electronic properties, of small actinide-containing molecules and ions, especially the oxides and halides of uranium and plutonium. The synthesis of uranocene in 1968 led to the flurry of activity in the organometallic chemistry of the actinides that continues today. Actinide organometallics (or organoactinides) are nearly always molecular systems and are often volatile, which makes them amenable to an arsenal of experimental probes of molecular and electronic structure (Marks and Fischer, 1979). Theoretical and computational studies of the electronic structure of actinide systems have developed in concert with the experimental

  4. Theoretical studies of positron states and annihilation characteristics at the oxidized Cu(100) surface

    Energy Technology Data Exchange (ETDEWEB)

    Fazleev, N. G. [Department of Physics, Box 19059, University of Texas at Arlington, Arlington Texas 76019 (United States) and Institute of Physics, Kazan Federal University, Kremlevskaya18, Kazan 420008 (Russian Federation); Weiss, A. H. [Department of Physics, Box 19059, University of Texas at Arlington, Arlington Texas 76019 (United States)

    2013-04-19

    In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. An ab-initio study of the electronic properties of the Cu(100) missing row reconstructed surface at various on surface and sub-surface oxygen coverages has been performed on the basis of the density functional theory (DFT) using the Dmol3 code and the generalized gradient approximation (GGA). Surface structures in calculations have been constructed by adding oxygen atoms to various surface hollow and sub-surface octahedral sites of the 0.5 monolayer (ML) missing row reconstructed phase of the Cu(100) surface with oxygen coverages ranging from 0.5 to 1.5 ML. The charge redistribution at the surface and variations in atomic structure and chemical composition of the topmost layers associated with oxidation and surface reconstruction have been found to affect the spatial extent and localization of the positron surface state wave function and annihilation probabilities of surface trapped positrons with relevant core electrons. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES). It has been shown that positron annihilation probabilities with Cu 3s and 3p core electrons decrease when total (on-surface and sub-surface) oxygen coverage of the Cu(100) surface increases up to 1 ML. The calculations show that for high oxygen coverage when total oxygen coverage is 1. 5 ML the positron is not bound to the surface.

  5. CONTENT ANALYSIS, DISCOURSE ANALYSIS, AND CONVERSATION ANALYSIS: PRELIMINARY STUDY ON CONCEPTUAL AND THEORETICAL METHODOLOGICAL DIFFERENCES

    Directory of Open Access Journals (Sweden)

    Anderson Tiago Peixoto Gonçalves

    2016-08-01

    Full Text Available This theoretical essay aims to reflect on three models of text interpretation used in qualitative research, which is often confused in its concepts and methodologies (Content Analysis, Discourse Analysis, and Conversation Analysis. After the presentation of the concepts, the essay proposes a preliminary discussion on conceptual and theoretical methodological differences perceived between them. A review of the literature was performed to support the conceptual and theoretical methodological discussion. It could be verified that the models have differences related to the type of strategy used in the treatment of texts, the type of approach, and the appropriate theoretical position.

  6. A theoretical study of the fast-neutron attenuation in Ghanaian serpentine shields

    International Nuclear Information System (INIS)

    Akaho, E.H.K.; Anim-Sampong, S.

    1994-01-01

    Theoretical calculations were done to determine the suitability of local serpentine rocks for shielding fast neutrons. A coupled neutron-gamma library of 25 energy groups, IRAN3.LIB developed for ANISN/PC was used to generate nuclear data for the tested shields. Calculations were carried out assuming a P 3 scattering order for spherical geometry with S 6 angular quadrature. From the trends of attenuation and computer factors such as relaxation length and transmission there is the indication that the shielding properties of the local shields are better than the foreign serpentine shields used in this study. They are slightly inferior to ordinary concrete employed in shielding power reactors. (author). 9 refs.; 5 tabs.; 5 figs

  7. Studying Economic Space: Synthesis of Balance and Game-Theoretic Methods of Modelling

    Directory of Open Access Journals (Sweden)

    Natalia Gennadyevna Zakharchenko

    2015-12-01

    Full Text Available The article introduces questions about development of models used to study economic space. The author proposes the model that combines balance and game-theoretic methods for estimating system effects of economic agents’ interactions in multi-level economic space. The model is applied to research interactions between economic agents that are spatially heterogeneous within the Russian Far East. In the model the economic space of region is considered in a territorial dimension (the first level of decomposing space and also in territorial and product dimensions (the second level of decomposing space. The paper shows the mechanism of system effects formation that exists in the economic space of region. The author estimates system effects, analyses the real allocation of these effects between economic agents and identifies three types of local industrial markets: with zero, positive and negative system effects

  8. 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.

  9. Theoretical study of optical conductivity of graphene with magnetic and nonmagnetic adatoms

    Science.gov (United States)

    Majidi, Muhammad Aziz; Siregar, Syahril; Rusydi, Andrivo

    2014-11-01

    We present a theoretical study of the optical conductivity of graphene with magnetic and nonmagnetic adatoms. First, by introducing an alternating potential in a pure graphene, we demonstrate a gap formation in the density of states and the corresponding optical conductivity. We highlight the distinction between such a gap formation and the so-called Pauli blocking effect. Next, we apply this idea to graphene with adatoms by introducing magnetic interactions between the carrier spins and the spins of the adatoms. Exploring various possible ground-state spin configurations of the adatoms, we find that the antiferromagnetic configuration yields the lowest total electronic energy and is the only configuration that forms a gap. Furthermore, we analyze four different circumstances leading to similar gaplike structures and propose a means to interpret the magneticity and the possible orderings of the adatoms on graphene solely from the optical conductivity data. We apply this analysis to the recently reported experimental data of oxygenated graphene.

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

    Science.gov (United States)

    Bonhommeau, David; Viel, Alexandra; Halberstadt, Nadine

    2004-06-22

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

  11. Spectroscopic and theoretical study of the o-vanillin hydrazone of the mycobactericidal drug isoniazid

    Science.gov (United States)

    González-Baró, Ana C.; Pis-Diez, Reinaldo; Parajón-Costa, Beatriz S.; Rey, Nicolás A.

    2012-01-01

    A complete and detailed study of the hydrazone obtained from condensation of antituberculous isoniazid (hydrazide of the isonicotinic acid, INH) and o-vanillin (2-hydroxy-3-methoxybenzaldehyde, o-HVa) is performed. It includes structural and spectroscopic analyses, comparing experimental and theoretical results. The compound was obtained as a chloride of the pyridinic salt (INHOVA +Cl -) but it will be referred as INHOVA for the sake of simplicity. The conformational space was searched and optimized geometries were determined both in gas phase and including solvent effects. Vibrational (IR and Raman), electronic and NMR spectra were registered and assigned with the help of computational methods based on the Density Functional Theory. Isoniazid hydrazones are good candidates for therapeutic agents against tuberculosis with conserved efficiency and lower toxicity and resistance than parent INH.

  12. RECENT DEVELOPMENTS OF THE FINANCIAL REPORTING MODEL: THEORETICAL STUDIES IN REVIEW

    Directory of Open Access Journals (Sweden)

    Bonaci Carmen Giorgiana

    2011-07-01

    Full Text Available Our paper analyzes the manner in which the financial reporting model evolved towards fair value accounting. After a brief introduction into the context of financial reporting at international level, the analysis focuses on the accounting model of fair value. This is done by synthesizing main studies in accounting research literature that analyze fair value accounting through a theoretical approach. The analysis being developed relies on literature review methodology. The main purpose of the developed analysis is to synthesize main pros and cons as being documented through accounting research literature. Our findings underline both the advantages and shortcomings of fair value accounting and of the recent mixed attribute in nowadays financial reporting practices. The concluding remarks synthesize the obtained results and possible future developments of our analysis.

  13. Experimental and theoretical studies of the energy level structure of multiply charged many-electron ions

    International Nuclear Information System (INIS)

    Redfors, A.

    1991-01-01

    Magnesiumlike and aluminumlike spectra of the elements calcium - germanium have been obtained through the use of laser-produced plasmas (LPP) and a 3 m normal incidence vacuum spectrograph. The spectral analyses were mainly based on isoelectronic regularities. Intermediate ionization stages of cerium (Ce V) and silicon (SI VI) have also been studied. The light sources in these cases were a sliding spark and a modified version of the LPP. The Eagle spectrograph at the National Institute of Standards and Technology, Gaitherburg, Maryland was used to record the cerium spectrum. Ab initio calculations and least-squares fits of the Slater energy parameters to the experimental energy levels are reported for all investigated spectra. Theoretical predictions of oscillator strengths for Y III and Zr III in the region 1150-3200 AA are presented. The oscillator strengths are needed for abundance determinations of Y 2+ and Zr 2+ in chemically peculiar stars, Cp stars. (65 refs.)

  14. Theoretical modeling, simulation and experimental study of hybrid piezoelectric and electromagnetic energy harvester

    Directory of Open Access Journals (Sweden)

    Ping Li

    2018-03-01

    Full Text Available In this paper, performances of vibration energy harvester combined piezoelectric (PE and electromagnetic (EM mechanism are studied by theoretical analysis, simulation and experimental test. For the designed harvester, electromechanical coupling modeling is established, and expressions of vibration response, output voltage, current and power are derived. Then, performances of the harvester are simulated and tested; moreover, the power charging rechargeable battery is realized through designed energy storage circuit. By the results, it’s found that compared with piezoelectric-only and electromagnetic-only energy harvester, the hybrid energy harvester can enhance the output power and harvesting efficiency; furthermore, at the harmonic excitation, output power of harvester linearly increases with acceleration amplitude increasing; while it enhances with acceleration spectral density increasing at the random excitation. In addition, the bigger coupling strength, the bigger output power is, and there is the optimal load resistance to make the harvester output the maximal power.

  15. Corrosion Inhibition of Copper-nickel Alloy: Experimental and Theoretical Studies

    Energy Technology Data Exchange (ETDEWEB)

    Khadom, Anees A. [Univ. of Daiyla, Baquba (Iran, Islamic Republic of); Yaro, Aprael S. [Univ. of Baghdad, Aljadreaa (Iran, Islamic Republic of); Musa, Ahmed Y.; Mohamad, Abu Bakar; Kadhum, Abdul Amir H. [UniversitiKebangsaan Malaysia, Bangi (Malaysia)

    2012-08-15

    The corrosion inhibition of copper-nickel alloy by Ethylenediamine (EDA) and Diethylenetriamine (DETA) in 1.5M HCl has been investigated by weight loss technique at different temperatures. Maximum value of inhibitor efficiency was 75% at 35 .deg. C and 0.2 M inhibitor concentration EDA, while the lower value was 4% at 35 .deg. C and 0.01 M inhibitor concentration DETA. Two mathematical models were used to represent the corrosion rate data, second order polynomial model and exponential model respectively. Nonlinear regression analysis showed that the first model was better than the second model with high correlation coefficient. The reactivity of studied inhibitors was analyzed through theoretical calculations based on density functional theory (DFT). The results showed that the reactive sites were located on the nitrogen (N1, N2 and N4) atoms.

  16. Theoretical study of indoline dyes for dye-sensitized solar cells

    International Nuclear Information System (INIS)

    Ham, Ho Wan; Kim, Young Sik

    2010-01-01

    Indoline dye sensitizers were designed and studied theoretically to increase molar extinction coefficients in the visible to near infrared region for solar-cell devices. To gain insight into dye sensitizers' structural, electronic, and optical properties, DFT/TDDFT calculations were performed on a series of dye sensitizers derived from the D149. The good agreement between the experimental and TDDFT calculated absorption spectra of the D149 sensitizer allowed us to provide a detailed assessment of the main spectral features of a series of dye sensitizers. Increase in the conjugation length resulted in a more red-shifted spectral response and less positive oxidation potential than that of the D149. The dye with the dimethylfluorene group showed stronger absorption bands due to a large dipole moment. The calculated dipoles for the dye series correlate well with the observed strong absorption bands of the electronic spectra. These results provided useful clues for the molecular engineering of efficient organic dye sensitizers.

  17. Theoretical study of disorder in Ti-substituted La2Zr2O7

    International Nuclear Information System (INIS)

    Chartier, Alain; Meis, Constantin; Weber, William J.; Corrales, L. Rene

    2002-01-01

    Pyrochlores have the striking feature that their radiation resistance is highly dependent on their composition. In this work, the propensity of a pyrochlore to transform to a cation-disordered structure and the influence of titanium ions is ascertained from the mechanisms of defect formation. A detailed study of defect formation and migration activation energies in Ti-substituted La 2 Zr 2 O 7 is carried out by modern theoretical computational methods that include the use of a classical interatomic potential with a modified shell model to capture the effects of local charge transfer. The results show that La 2 Zr 2 O 7 has a tendency towards cation disorder, whereas, substitution of Zr with Ti makes this tendency energetically less favorable

  18. Theoretical study of the porosity effects on the shock response of graphitic materials

    Directory of Open Access Journals (Sweden)

    Pineau Nicolas

    2015-01-01

    Full Text Available In this paper we present a theoretical study of the shock compression of porous graphite by means of combined Monte Carlo and molecular dynamics simulations using the LCBOPII potential. The results show that the Hugoniostat methods can be used with “pole” properties calculated from porous models to reproduce the experimental Hugoniot of pure graphite and diamond with good accuracy. The computed shock temperatures show a sharp increase for weak shocks which we analyze as the heating associated with the closure of the initial porosity. After this initial phase, the temperature increases with shock intensity at a rate comparable to monocrystalline graphite and diamond. These simulations data can be exploited in view to build a full equation of state for use in hydrodynamic simulations.

  19. A theoretical study of the spheroidal droplet evaporation in forced convection

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jie, E-mail: leejay1986@163.com; Zhang, Jian

    2014-11-07

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

  20. Recent theoretical studies of slow collisions between plasma impurity ions and H or He atoms

    Energy Technology Data Exchange (ETDEWEB)

    Fritsch, W. [Hahn-Meitner-Institut Berlin GmbH (Germany). Bereich Theoretische Physik; Tawara, H.

    1997-01-01

    We review recent progress in theoretical studies of slow collisions between light plasma impurity ions and atomic hydrogen or helium. We start with a brief overview of theory work that has been done by various groups in the past. We then proceed to discuss work that is published in the last two years. For the systems of Be{sup 2+}-He, Be{sup 4+}-He and C{sup 5+}-He we present yet unpublished work of our own. All of this work broadens our knowledge about systems that are of interest for the fusion community. Some of the new information is found to be at variance with what is known from other sources and hence needs further analysis. (author)

  1. Theoretical Studies of Aqueous Systems above 25 deg C. 2. The Iron - Water System

    Energy Technology Data Exchange (ETDEWEB)

    Lewis, Derek

    1971-09-15

    A theoretical study of the iron-water system at elevated temperatures is reported. Values for the equilibrium constants for the principle reactions in the system up to 374 deg C, obtained by a method described previously, are given and equilibrium diagrams are presented that illustrate the results for 50, 150, 250 and 350 deg C. The results indicate that, among other things, the most important metal-bearing ions in the iron-water system at elevated temperatures are Fe(OH){sub 2}+, Fe(OH)+ and HFeO{sub 2}- The conditions for the stability of solid iron oxides are also examined. Finally, some limitations of the thermodynamic approach to corrosion problems are discussed briefly

  2. Theoretical study of molecular vibration and Application to linear triatomic molecules: case of OCS

    International Nuclear Information System (INIS)

    Andrianavalomahefa, A.

    2014-01-01

    Our aim is to give a theoretical approach to the calculation of vibrational energy levels of polyatomic molecules. By using matrix calculation, we have to solve an eigenvalue equation that gives normal vibration frequencies of the system. A basis change introduces normal coordinates of vibration, which diagonalize the Hamiltonian. The harmonic approximation gives a rough evaluation of parameters which describe the system. Then, we introduce nonlinear terms to take into account the anharmonicity of interatomic bounds. Morse oscillator gives good approximation for diatomic molecules. We consider cubic and quartic potential terms for polyatomic molecules. We treat the problem both in classical and quantum approach. The results thus obtained are applied to study longitudinal vibration of carbonyl sulfide. [fr

  3. Studies of Credit and Equity Markets with Concepts of Theoretical Physics

    CERN Document Server

    Münnix, Michael C

    2011-01-01

    Financial markets are becoming increasingly complex. The financial crisis of 2008 to 2009 has demonstrated that an improved understanding of the mechanisms embedded in the market is a key requirement for the estimation of financial risk. Recently, concepts of theoretical physics, in particular concepts of complex systems, have proven to be very useful in this regard. Michael C. Münnix analyses the statistical dependencies in financial markets and develops mathematical models using concepts and methods from physics. The author focuses on aspects that played a key role in the emergence of the recent financial crisis: estimation of credit risk, dynamics of statistical dependencies, and correlations on small time-scales. He visualizes the findings for various large-scale empirical studies of market data. The results give novel insights into the mechanisms of financial markets and allow conclusions on how to reduce financial risk significantly.

  4. Theoretical study of fuel element reliability in the BRIG-300 fast reactor

    International Nuclear Information System (INIS)

    Kulikov, I.S.; Nesterenko, V.B.; Tverkovkin, B.E.

    1983-01-01

    The theoretical results on studies of the reliability of cermet symmetrically heated fuel elements under conditions of the BRIG-300 fast gas cooled reactor are presented. The investigations have been conducted at the Nuclear Power Engineering Institute of the Byelorussian Academy of Sciences. Two variants of the fuel elements are considered :the fuel element with the gas gap between fuel and can and the fuel element with tight contact between cermet fuel and can. The estimated data on can resistance, swelling of the fuel rods and cans, strains and stresses in cans, change of the gap and its thermal coductivity during the reactor operation are obtained. The results of the analysis show that cermet fuel has sufficient reliability upon oparational conditions of the reactor with dissociating gas coolant in a steady-state regime

  5. Theoretical and experimental study of radon measurement with designing and calibration domestic canister with active charcoal

    International Nuclear Information System (INIS)

    Urosevic, V.; Nikezic, D.; Zekic, R.

    2005-01-01

    Radon concentration in air may change significantly large variation due to atmospheric variation. Measurement with active charcoal can be inaccurate because the variation in radon concentration. We made model to simulate radon measurements with active charcoal in order to optimize and improve integration characteristic. A numerical method and computer code based on the method of finite elements is developed for the case of variable radon concentration in air. This program simulates radon adsorption by the activated charcoal bed, enabling determination of sensitivity. The dependence of sensitivity on different parameters, such as temperature, thickness of the charcoal, etc. was studied using this program. Using results of theoretical investigation we designed and calibrated our canister with active charcoal for radon measurements. (author)

  6. A theoretical study of exciton energy levels in laterally coupled quantum dots

    International Nuclear Information System (INIS)

    Barticevic, Z; Pacheco, M; Duque, C A; Oliveira, L E

    2009-01-01

    A theoretical study of the electronic and optical properties of laterally coupled quantum dots, under applied magnetic fields perpendicular to the plane of the dots, is presented. The exciton energy levels of such laterally coupled quantum-dot systems, together with the corresponding wavefunctions and eigenvalues, are obtained in the effective-mass approximation by using an extended variational approach in which the magnetoexciton states are simultaneously obtained. One achieves the expected limits of one single quantum dot, when the distance between the dots is zero, and of two uncoupled quantum dots, when the distance between the dots is large enough. Moreover, present calculations-with appropriate structural dimensions of the two-dot system-are shown to be in agreement with measurements in self-assembled laterally aligned GaAs quantum-dot pairs and naturally/accidentally occurring coupled quantum dots in GaAs/GaAlAs quantum wells.

  7. Theoretical and experimental study of Gaussian beam and mode propagation in over-dimensioned circular guides

    International Nuclear Information System (INIS)

    Crenn, J.P.

    1984-06-01

    A theoretical study of modes in circular hollow over-dimensioned waveguides is developed; it shows the interest of dielectric or weakly conducting wall guide use. An optical model computing the transmitted power of gaussian beams through these guides, for different types of walls, is established. The formulas obtained allow to optimize the guide and to adapt the beam. Applied to the EH 11 mode this optical model leads to new results. Systematical measurements of gaussian beam propagation in over-dimensioned guides are realised; they are concerned with beam power transmission, polarization, its structure and its radiation at the guide exit in function of the different characteristics of the beam and the guide [fr

  8. A theoretical study of interaction effects on the remanence curves of particulate dispersions

    Science.gov (United States)

    Fearon, M.; Chantrell, R. W.; Wohlfarth, E. P.

    1990-05-01

    The remanence curves of strongly interacting fine-particle systems are investigated theoretically. It is shown that the Henkel plot of the dc demagnetisation remanence vs. the isothermal remanence is a useful representation of interactions. The form of the plot is found to be a reflection of the magnetic and physical microstructure of the material, which is consistent with experimental data. The relationship between the Henkel plot and the noise of a particulate recording medium, another property dependent on the microstructure, is also considered. The Interaction Field Factor (IFF), a single parameter characterising the non-linearity of the Henkel plot, is also investigated. The results are consistent with a previous experimental study. Finally, the effect of interactions on the Switching Field Distribution are investigated.

  9. A combined crossed molecular beams and theoretical study of the reaction CN + C2H4

    Science.gov (United States)

    Balucani, Nadia; Leonori, Francesca; Petrucci, Raffaele; Wang, Xingan; Casavecchia, Piergiorgio; Skouteris, Dimitrios; Albernaz, Alessandra F.; Gargano, Ricardo

    2015-03-01

    The CN + C2H4 reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice-Ramsperger-Kassel-Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH2CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C2H3NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments.

  10. Experimental and theoretical studies on stainless steel transfer onto a TiN-coated cutting tool

    Energy Technology Data Exchange (ETDEWEB)

    Wiklund, U., E-mail: urban.wiklund@angstrom.uu.se [Applied Materials Science, Department of Engineering Sciences, Box 534, 751 21, Uppsala University (Sweden); Rubino, S. [Electron Microscopy and Nanoengineering, Department of Engineering Sciences, Box 534, 751 21, Uppsala University (Sweden); Kadas, K. [Materials Theory, Department of Physics and Astronomy, Box 516, 751 20, Uppsala University (Sweden); Research Institute for Solid State Physics and Optics, H-1525 Budapest, PO Box 49 (Hungary); Skorodumova, N.V.; Eriksson, O. [Materials Theory, Department of Physics and Astronomy, Box 516, 751 20, Uppsala University (Sweden); Hedberg, S. [Outokumpu Stainless AB, Box 74, 774 22 Avesta (Sweden); Collin, M. [AB Sandvik Tooling R and D, SE-126 80 Stockholm (Sweden); Olsson, A. [Angstroem Materials Academy, Box 534, 751 21, Uppsala University (Sweden); Leifer, K. [Electron Microscopy and Nanoengineering, Department of Engineering Sciences, Box 534, 751 21, Uppsala University (Sweden)

    2011-01-15

    Stainless steel is a good example of a metal that is not easily machined. To explain such behavior an understanding of the fundamental adhesion between the workpiece and the tool is invaluable. It is a well-known fact that build-up layers form in the interface, but little attention has been given to the very first layer that adheres to the tool surface. Although this layer rapidly becomes covered by successive material transfer, this layer and its ability to stick to the tool surface control the successive material transfer and influence the cutting properties. In this work, a quick stop test is employed to interrupt the cutting of a 316L stainless steel using a TiN-coated cemented carbide cutting insert. Different analytical techniques, such as transmission electron microscopy, X-ray photoelectron spectroscopy and scanning electron microscopy, as well as theoretical atomistic modeling, were used to study the early adhesion.

  11. Spectroscopic and theoretical studies on the aromaticity of pyrrol-2-yl-carbonyl conformers

    Science.gov (United States)

    Dubis, Alina T.; Wojtulewski, Sławomir; Filipkowski, Karol

    2013-06-01

    The aromaticity of s-cis and s-trans pyrrol-2-yl carbonyl conformers was studied by FT-IR, 1H NMR spectroscopy and DFT calculations at the B3LYP/6-311++G(d,p) level of theory. The Harmonic Oscillator Model of Aromaticity (HOMA) and Nucleus Independent Chemical Shift (NICS) indices were calculated to estimate π-electron delocalization in the pyrrole ring. The usefulness of infrared spectroscopy in the evaluation of the aromaticity of the homogeneous set of pyrroles is discussed. The influence of 2-substitution on different aspects of aromaticity and stability of the pyrrol-2-yl carbonyl conformers is also discussed. It is concluded that the substitution effect of the title pyrrole derivatives can be explained on the basis of theoretical and experimental measurements of π-electron delocalization, including IR data.

  12. Between Anthropology and History: some theoretical and methodological assumptions in the study of Terena reliogisities

    Directory of Open Access Journals (Sweden)

    Noêmia dos Santos Pereira Moura

    2017-12-01

    Full Text Available In this article we will outline the interdisciplinary theoretical-methodological path covered in the production resulting from the studies on Terena religiousness developed in recent years. For this, we will make some considerations about concepts and categories used throughout the text to support our arguments about the central hypothesis - the Terena, especially the religious leaders, appropriated and terenizaron the Christianity in the indigenous lands in Mato Grosso do Sul, the from the Taunay-Ipegue Indigenous Land. Among the several prominent approaches we selected as the central guideline the part of the abovementioned epigraph, which portrays the protagonism of these historical subjects Terena in reproducing as a society through non-indigenous religious and their Christian institutions, recruiting whites for their own continuity. Our trajectory, therefore, will be marked by the dialogues between Anthropology and History.

  13. A theoretical quantum chemical study of alanine formation in interstellar medium

    Science.gov (United States)

    Shivani; Pandey, Parmanad; Misra, Alka; Tandon, Poonam

    2017-08-01

    The interstellar medium, the vast space between the stars, is a rich reservoir of molecular material ranging from simple diatomic molecules to more complex, astrobiologically important molecules such as amino acids, nucleobases, and other organic species. Radical-radical and radical-neutral interaction schemes are very important for the formation of comparatively complex molecules in low temperature chemistry. An attempt has been made to explore the possibility of formation of complex organic molecules in interstellar medium, through detected interstellar molecules like CH3CN and HCOOH. The gas phase reactions are theoretically studied using quantum chemical techniques. We used the density functional theory (DFT) at the B3LYP/6-311G( d, p) level. The reaction energies, potential barrier and optimized structures of all the geometries, involved in the reaction path, has been discussed. We report the potential energy surfaces for the reactions considered in this work.

  14. A theoretical study of the spheroidal droplet evaporation in forced convection

    International Nuclear Information System (INIS)

    Li, Jie; Zhang, Jian

    2014-01-01

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

  15. Theoretical Study on Cyclopeptides as the Nanocarriers for Li+, Na+, K+ and F−, Cl−, Br−

    Directory of Open Access Journals (Sweden)

    Lili Liu

    2015-01-01

    Full Text Available The interaction process between a series of cyclopeptide compounds cyclo(Glyn  (n=4,6,8 and monovalent ions (Li+, Na+, K+, F−, Cl−, and Br− was studied using theoretical calculation. The mechanism of combination between the cyclo(Glyn and ions was discussed through binding energy, Mulliken electron population, and hydrogen bond. It was found that for the same cyclopeptide the binding energy has the order of cyclo(Glyn–Li+ > cyclo(Glyn–Na+ > cyclo(Glyn–K+ and cyclo(Glyn–F− > cyclo(Glyn–Br− > cyclo(Glyn–Cl−. The binding energy manifests the stable complex of cyclo(Glyn and ions can be formed, and the different energy shows the potential use of cyclo(Glyn as nanocarriers for metal ions or the extractant for ions separation.

  16. Theoretical and numerical study of thermo-hydro-mechanical damage in unsaturated porous media

    International Nuclear Information System (INIS)

    Arson, Ch.

    2009-09-01

    Nuclear waste disposals are designed in multi-phase porous media. A new damage model, formulated in independent state variables (net stress, suction and thermal stress), is proposed for such geo-materials. The damage variable is a second-order tensor, which principal values grow with tensile strains. The stress/strain relations are derived from a postulated expression of the free energy. The degraded rigidities are computed by applying the Principle of Equivalent Elastic Energy for each stress state variable. Cracking effects are taken into account in transfers by introducing internal length parameters in the expressions of moisture conductivities. The damage model has been implemented in Θ-Stock Finite Element code. The mechanical model has been validated by comparing numerical results to experimental data and theoretical predictions. The qualitative evolutions given by the model in the parametric studies performed on realistic complex configurations show good trends. (author)

  17. A theoretical study of mixing downstream of transverse injection into a supersonic boundary layer

    Science.gov (United States)

    Baker, A. J.; Zelazny, S. W.

    1972-01-01

    A theoretical and analytical study was made of mixing downstream of transverse hydrogen injection, from single and multiple orifices, into a Mach 4 air boundary layer over a flat plate. Numerical solutions to the governing three-dimensional, elliptic boundary layer equations were obtained using a general purpose computer program. Founded upon a finite element solution algorithm. A prototype three-dimensional turbulent transport model was developed using mixing length theory in the wall region and the mass defect concept in the outer region. Excellent agreement between the computed flow field and experimental data for a jet/freestream dynamic pressure ratio of unity was obtained in the centerplane region of the single-jet configuration. Poorer agreement off centerplane suggests an inadequacy of the extrapolated two-dimensional turbulence model. Considerable improvement in off-centerplane computational agreement occured for a multi-jet configuration, using the same turbulent transport model.

  18. Semiempirical Theoretical Studies of 1,3-Benzodioxole Derivatives as Corrosion Inhibitors

    Directory of Open Access Journals (Sweden)

    Omnia A. A. El-Shamy

    2017-01-01

    Full Text Available The efficiency of 1,3-benzodioxole derivatives as corrosion inhibitors is theoretically studied using quantum chemical calculation and Quantitative Structure Activity Relationship (QSAR. Different semiempirical methods (AM1, PM3, MNDO, MINDO/3, and INDO are applied in order to determine the relationship between molecular structure and their corrosion protection efficiencies. Different quantum parameters are obtained as the energy of highest occupied molecular orbital EHOMO, the energy of the lowest unoccupied molecular orbital ELUMO, energy gap ΔEg, dipole moment μ, and Mulliken charge on the atom. QSAR approach is applied to elucidate some important parameters as the hydrophobicity (Log P, surface area (S.A, polarization (P, and hydration energy (EHyd.

  19. Theoretical study of pressure dependence of transition temperature of In and Pb

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Priyank, E-mail: priyank-kumar2007@yahoo.co.in [Department of Science, Government Polytechnic, Gandhinagar -382024, Gujarat (India); Bhatt, N. K. [Department of Physics, Sardar Patel University, Vallabh Vidyanagar - 388120, Gujarat (India); Vyas, P. R.; Gohel, V. B. [Department of Physics, School of Science, Gujarat University, Ahmedabad - 380009, Gujarat (India)

    2015-08-28

    Recently proposed structured local pseudopotential (PP) by Fiolhais et al. has been successfully used to compute superconducting state parameters (SSP): electron-phonon coupling strength (λ), Coulomb pseudopotential (μ*), critical temperature (T{sub c}), effective interaction strength (N{sub 0}V), isotopic effect parameter (α) and their pressure dependence of non-transition metals In and Pb as a test case. Pressure dependence of the Debye temperature has been computed by Gruneisen model. Present results are in good agreement with experimental and other theoretical results. Present study has been further extended to estimate volume (critical volume) at which λ=μ*, where Tc and N{sub 0}V becomes zero. The presently used model is found to be transferable at the extreme environment without any adjustment of parameters further alongwith its simplicity and predictivity.

  20. Experimental and theoretical studies on stainless steel transfer onto a TiN-coated cutting tool

    International Nuclear Information System (INIS)

    Wiklund, U.; Rubino, S.; Kadas, K.; Skorodumova, N.V.; Eriksson, O.; Hedberg, S.; Collin, M.; Olsson, A.; Leifer, K.

    2011-01-01

    Stainless steel is a good example of a metal that is not easily machined. To explain such behavior an understanding of the fundamental adhesion between the workpiece and the tool is invaluable. It is a well-known fact that build-up layers form in the interface, but little attention has been given to the very first layer that adheres to the tool surface. Although this layer rapidly becomes covered by successive material transfer, this layer and its ability to stick to the tool surface control the successive material transfer and influence the cutting properties. In this work, a quick stop test is employed to interrupt the cutting of a 316L stainless steel using a TiN-coated cemented carbide cutting insert. Different analytical techniques, such as transmission electron microscopy, X-ray photoelectron spectroscopy and scanning electron microscopy, as well as theoretical atomistic modeling, were used to study the early adhesion.

  1. Theoretical study on a multivariate feedback control of a sodium-heated steam generator

    International Nuclear Information System (INIS)

    Takahashi, R.; Maruyama, Y.; Oikawa, T.

    1984-01-01

    This paper applies the connection of a multivariate feedback controller with a state estimator to a 1-MW sodium-heated steam generator for LMFBR theoretically, to obtain a control strategy which emphasizes, from the view point of safety and availability of the FBR plant, that a superheat of 30 0 C should be required for the evaporator steam. This involves a trial to study the feasibility for the estimation of such an inaccessible variable as the dry-out location of tubes and utilize the state estimate to design a feedback controller of steam generators. The Kalman filter tested was found to generate reasonable estimates of the transient process variables of the steam generator and can provide a major advantage of regulating steam condition of the system even in the presence of contamination by a rather high level of measurement noise in the view point of economic uses of micro- and/or minicomputers. (orig.)

  2. Inhomogeneities in high energy photon beams used in radiotherapy. Experimental and theoretical studies

    International Nuclear Information System (INIS)

    Kappas, K.

    1986-01-01

    This work is dedicated to the influence of the human body inhomogeneities on the dose distribution for high energy photons beams used in Radiotherapy. It consists in an experimental part and a theoretical analysis leading to original models of calculation. We study essentially, - the beam quality of the machines used and its influence on some basic dosimetric quantities and on the response of an ionization chamber. - The dose perturbation due to off-axis heterogeneous volumes at off-axis points of measurement; a model is suggested to take into account the perturbation of the multiple scatter. The perturbation of the dose in the transition region, between water equivalent medium and heterogeneous medium (air) is also investigated. The last part is devoted to computer applications of the proposed correction methods and to a comparison between the different computerized treatment planning systems which take into account of inhomogeneities [fr

  3. Experimental and theoretical study of the onset of the growth of an irregular metal electrodeposit

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez, Graciela [Laboratoire de Physique de la Matiere Condensee, CNRS-Ecole Polytechnique, F91128 Palaiseau Cedex (France); Laboratorio de Sistemas Complejos, Departamento de Computacion, Facultad de Ciencias, Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires (Argentina); Rosso, Michel; Chazalviel, Jean-Noel [Laboratoire de Physique de la Matiere Condensee, CNRS-Ecole Polytechnique, F91128 Palaiseau Cedex (France); Chassaing, Elisabeth [IRDEP, EDF R and D, 6 Quai Watier, 78401 Chatou (France)

    2007-11-20

    Electrodeposition of a metal can produce aggregates with very irregular morphologies, in particular dendrites. In order to better understand these phenomena, we studied the preliminary stage of copper growth from copper sulfate by in situ optical experiments and impedance spectroscopy. Experiments were performed in a thin layer cell put in a vertical position, with cathode on top. Using a vertical cell instead of a horizontal one tends to stabilize the electrochemical system. The concentration measured by optical absorption is in agreement with theoretical prediction at the onset of polarization. Close to the limiting current density, oscillations were observed in the cell voltage. Impedance spectra could be fitted either using a simple equivalent circuit at low current density, or more complex calculations at high current density. (author)

  4. Experimental and theoretical study on natural circulation capacity under rolling motion condition

    International Nuclear Information System (INIS)

    Tan Sichao; Gao Puzhen

    2007-01-01

    Effect of rolling motion on natural circulation capacity was studied experimentally and theoretically. Experiments were conducted under the conditions of rolling and unrolling motions. The experimental results show that natural circulation capacity decreases under rolling motion condition. A mathematic model was developed to calculate the natural circulation capacity under rolling motion condition, considering the characteristics of natural circulation, the model was modified. The calculated results agree with experimental data well. Effect of rolling motion on natural circulation was analyzed through calculation and the following conclusions were obtained: (1) The increase of flow resistance coefficient is the main reason that the natural circulation capacity decreases under rolling motion condition; (2) Non-uniform distribution of fluid mass in the pipe has also influence on natural circulation capacity. (author)

  5. Theoretical study of the chemical properties of cesium hydride; Teoreticke studium chemickych vlastnosti hydridu cezia

    Energy Technology Data Exchange (ETDEWEB)

    Skoviera, J [Univerzita Komenskeho v Bratislave, Prirodovedecka fakulta, Katedra fyzikalnej a teoretickej chemie, 84215 Bratislava (Slovakia)

    2012-04-25

    A theoretical study of radiofrequency source of hydrogen ions in the International Thermonuclear Experimental Reactor (ITER) used a cesium grid as a source of electrons for ionization of hydrogen. In the process of ionization of hydrogen, however, there is a weathering of cesium grid, resulting into a group of undesired products - cesium hydrides and materials derived from cesium hydride. We calculated the potential curves of cesium hydride and of its anion and cation, their spectroscopic properties and partly their electrical properties. To make electrical properties comparable with the experiment, we calculated for all also the vibration corrections. Lack of convergence in RASSCF step caused, that the electrical properties of excited states are still an open question of chemical properties of cesium hydride. (authors)

  6. Theoretical study of solvent effects on the coil-globule transition

    Science.gov (United States)

    Polson, James M.; Opps, Sheldon B.; Abou Risk, Nicholas

    2009-06-01

    The coil-globule transition of a polymer in a solvent has been studied using Monte Carlo simulations of a single chain subject to intramolecular interactions as well as a solvent-mediated effective potential. This solvation potential was calculated using several different theoretical approaches for two simple polymer/solvent models, each employing hard-sphere chains and hard-sphere solvent particles as well as attractive square-well potentials between some interaction sites. For each model, collapse is driven by variation in a parameter which changes the energy mismatch between monomers and solvent particles. The solvation potentials were calculated using two fundamentally different methodologies, each designed to predict the conformational behavior of polymers in solution: (1) the polymer reference interaction site model (PRISM) theory and (2) a many-body solvation potential (MBSP) based on scaled particle theory introduced by Grayce [J. Chem. Phys. 106, 5171 (1997)]. For the PRISM calculations, two well-studied solvation monomer-monomer pair potentials were employed, each distinguished by the closure relation used in its derivation: (i) a hypernetted-chain (HNC)-type potential and (ii) a Percus-Yevick (PY)-type potential. The theoretical predictions were each compared to results obtained from explicit-solvent discontinuous molecular dynamics simulations on the same polymer/solvent model systems [J. Chem. Phys. 125, 194904 (2006)]. In each case, the variation in the coil-globule transition properties with solvent density is mostly qualitatively correct, though the quantitative agreement between the theory and prediction is typically poor. The HNC-type potential yields results that are more qualitatively consistent with simulation. The conformational behavior of the polymer upon collapse predicted by the MBSP approach is quantitatively correct for low and moderate solvent densities but is increasingly less accurate for higher densities. At high solvent densities

  7. Experimental and theoretical study of molecular structure of beryllium, magnesium, calcium, strontium and barium 4-nitrobenzoates

    Science.gov (United States)

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

    2013-02-01

    The influence of alkaline earth metal ions on the electronic system of 4-nitrobenzoic acid was studied in this paper. The vibrational (FT-IR) and NMR (1H and 13C) spectra were recorded for 4-nitrobenzoic acid (4-nba) and its salts (4-nb). The assignment of vibrational spectra was done. Some shifts of band wavenumbers in alkaline earth metal 4-nitrobenzoates spectra were observed in the series from magnesium to barium salts. Good correlations between wavenumbers of the vibrational bands in the IR spectra of studied salts and ionic potential, electronegativity, inverse of atomic mass, ionic radius and ionization energy of studied metals were found. The regular changes in the chemical shifts of protons (1H NMR) and carbons (13C NMR) in the series of studied salts were also observed. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G** as well as LANL2DZ basis sets. Theoretical wavenumbers and intensities in IR and chemical shifts in NMR spectra were also obtained. The calculated parameters were compared with experimental data of studied compounds.

  8. An experimental and theoretical kinetic study of the reaction of OH radicals with tetrahydrofuran

    KAUST Repository

    Giri, Binod

    2016-06-24

    Tetrahydrofuran (CHO, THF) and its alkylated derivatives of the cyclic ether family are considered to be promising future biofuels. They appear as important intermediates during the low-temperature oxidation of conventional hydrocarbon fuels and of heavy biofuels such as long-chain fatty acid methyl esters. The reaction of tetrahydrofuran with OH radicals was investigated in a shock tube, over a temperature range of 800-1340 K and at pressures near 1.5 bar. Hydroxyl radicals were generated by the rapid thermal decomposition of tert-butyl hydroperoxide, and a UV laser absorption technique was used to monitor the mole fraction of OH radicals. High-level CCSD(T)/cc-pV(D,T)Z//MP2/aug-cc-pVDZ quantum chemical calculations were performed to explore the chemistry of the THF+OH reaction system. Our calculations reveal that the THF+OH (R1) reaction proceeds via either direct or indirect H-abstraction from various sites, leading to the formation of tetrahydrofuran-2-yl (THF-R2) or tetrahydrofuran-3-yl (THF-R3) radicals and water. Theoretical kinetic analysis revealed that both channels are important under conditions relevant to combustion. To our knowledge, this is the first direct experimental and theoretical kinetic study of the reaction of tetrahydrofuran with OH radicals at high temperatures. The following theoretical rate expressions (in units of cmmols) are recommended for combustion modeling in the temperature range 800-1350 K: . k1(T)=4.11×1040.16em0ex(TK)2.69exp(1316.80.16em0exKT)2.em0ex0.16em0ex(THF+OH→Products) . k2(T)=6.930.16em0ex×10110.16em0ex(TK)0.41exp(-106.80.16em0exKT)2.em0ex0.16em0ex(THF+OH→THF-R20.16em0ex+H2O) . k3(T)=4.120.16em0ex×1030.16em0ex(TK)3.02exp(456.90.16em0exKT)2.em0ex0.16em0ex(THF+OH→THF-R30.16em0ex+H2O) . .

  9. A study of insider threat in nuclear security analysis using game theoretic modeling

    International Nuclear Information System (INIS)

    Kim, Kyo-Nam; Yim, Man-Sung; Schneider, Erich

    2017-01-01

    Highlights: • Implications of an insider threat in nuclear security were quantitatively analyzed. • The analysis was based on of a hypothetical nuclear facility and using game theoretic approach. • Through a sensitivity analysis, vulnerable paths and important parameters were identified. • The methodology can be utilized to prioritize the implementation of PPS improvements in a facility. - Abstract: An Insider poses a greater threat to the security system of a nuclear power plant (NPP) because of their ability to take advantage of their access rights and knowledge of a facility, to bypass dedicated security measures. If an insider colludes with an external terrorist group, this poses a key threat to the safety-security interface. However, despite the importance of the insider threat, few studies have been conducted to quantitatively analyze an insider threat. This research examines the quantitative framework for investigating the implications of insider threat, taking a novel approach. Conventional tools assessing the security threats to nuclear facilities focus on a limited number of attack pathways. These are defined by the modeler and are based on simple probabilistic calculations. They do not capture the adversary’s intentions nor do they account for their response and adaptation to defensive investments. As an alternative way of performing physical protection analysis, this research explores the use of game theoretic modeling of Physical Protection Systems (PPS) analysis by incorporating the implications of an insider threat, to address the issues of intentionality and interactions. The game theoretic approach has the advantage of modeling an intelligent adversary and insider who has an intention to do harm and complete knowledge of the facility. Through a quantitative assessment and sensitivity analysis, vulnerable but important parameters in this model were identified. This made it possible to determine which insider threat is more important. The

  10. Theoretical studies of growth processes and electronic properties of nanostructures on surfaces

    Science.gov (United States)

    Mo, Yina

    Low dimensional nanostructures have been of particular interest because of their potential applications in both theoretical studies and industrial use. Although great efforts have been put into obtaining better understanding of the formation and properties of these materials, many questions still remain unanswered. This thesis work has focused on theoretical studies of (1) the growth processes of magnetic nanowires on transition-metal surfaces, (2) the dynamics of pentacene thin-film growth and island structures on inert surfaces, and (3) our proposal of a new type of semiconducting nanotube. In the first study, we elucidated a novel and intriguing kinetic pathway for the formation of Fe nanowires on the upper edge of a monatomic-layer-high step on Cu(111) using first-principles calculations. The identification of a hidden fundamental Fe basal line within the Cu steps prior to the formation of the apparent upper step edge Fe wire produces a totally different view of step-decorating wire structures and offers new possibilities for the study of the properties of these wires. Subsequent experiments with scanning tunneling microscopy unambiguously established the essential role of embedded Fe atoms as precursors to monatomic wire growth. A more general study of adatom behavior near transition-metal step edges illustrated a systematic trend in the adatom energetics and kinetics, resulted from the electronic interactions between the adatom and the surfaces. This work opens the possibility of controlled manufacturing of one-dimensional nanowires. In the second study, we investigated pentacene thin-films on H-diamond, H-silica and OH-silica surfaces via force field molecular dynamics simulations. Pentacene island structures on these surfaces were identified and found to have a 90-degree rotation relative to the structure proposed by some experimental groups. Our work may facilitate the design and control of experimental pentacene thin-film growth, and thus the development

  11. Experimental and theoretical IR study of methanol and ethanol converson over H-SAPO-34

    NARCIS (Netherlands)

    Hemelsoet, K.L.J.; Ghysels, A.; Mores, D.; De Wispelaere, K.; Van Speybroeck, V.; Weckhuysen, B.M.; Waroquier, M.

    2011-01-01

    Theoretical and experimental IR data are combined to gain insight into the methanol and ethanol conversion over an acidic H-SAPO-34 catalyst. The theoretical simulations use a large finite cluster and the initial physisorption energy of both alcohols is calculated. Dispersive contributions turn out

  12. Theoretical physics

    International Nuclear Information System (INIS)

    Anon.

    1980-01-01

    The nuclear theory program deals with the properties of nuclei and with the reactions and interactions between nuclei and a variety of projectiles. The main areas of concentration are: heavy-ion direct reactions at nonrelativistic energies; nuclear shell theory and nuclear structure; nuclear matter and nuclear forces;intermediate-energy physics and pion-nucleus interactions; and high-energy collisions of heavy ions. Recent progress and plans for future work in these five main areas of concentration and a summary of other theoretical studies currently in progress or recently completed are presented

  13. Experimental and theoretical study of plasma-water interaction in electrothermal guns

    International Nuclear Information System (INIS)

    Arensburg, Alex.

    1993-05-01

    This thesis comprises an experimental and theoretical study of the plasma- jet-water interaction in electrothermal guns. In the present work the plasma jet was produced by high current pulsed discharge in a plasma injector consisting of polyethylene capillary, closed at one end by a metallic anode and supported at the other end with a hollow cathode. A thin aluminium fuse placed inside the capillary and connecting both electrodes, provided an initial conducting element. A pulse forming network delivering a high current pulse through the fuse, exploded it and produced an aluminium plasma. Subsequently, ablation of the capillary wall begun as a result of its exposure to radiation from the fuse plasma. The ablation products were heated by the pulse current until ionized, replacing the fuse plasma by a polyethylene plasma thus sustaining the ablation process. The experimental investigation reported here used x-ray shadowgraphy to observe the plasma-working fluid interaction process. The working fluid was an aqueous solution of 92% water and 8% lead acetate gelatinized with agar. The penetration of the plasma jet into the working fluid was exposed on films at successive time intervals by means of x-ray shadowgraphy. When the water interacts with the plasma it also ablated. This ablation rate was estimated from energy conservation considerations. Peak pressures up to 3.5*10 8 Pa were measured during the process. At such pressure water does not undergo phase transformation when heated. Thus the mass density at the plasma water interface should be regarded as a continuous function of temperature. The determination of the temperature profile at the interface between the capillary plasma and the water requires the solution of the heat transfer and radiative transfer equations under ablation conditions. This constituted the main theoretical part of the present work. 36 refs., 4 tabs., 29 figs

  14. A theoretical study on the reaction of diazocompounds with C{sub 70} fullerene

    Energy Technology Data Exchange (ETDEWEB)

    Rostami, Zahra, E-mail: zahrarostami.pnu@gmail.com [Department of Chemistry, Payame Noor University (PNU), P. O. Box, 19395-3697 Tehran (Iran, Islamic Republic of); Hosseini, Javad [Department of Chemistry, Tuyserkan Branch, Islamic Azad University, Tuyserkan (Iran, Islamic Republic of); Panahyab, Ataollah [Young Researchers and Elites Club, Central Tehran Branch, Islamic Azad University, Tahran (Iran, Islamic Republic of)

    2017-02-01

    Highlights: • Functionalization of a C{sub 70} with diazocompounds was studied by DFT. • Stability [5,6]-fulleroids shows the same trend to that observed experimentally. • The reaction energy is in the range of −23.3 to −37.7 kcal/mol. • Orbital analysis explains the experimentally observed UV–vis spectrums. • Theoretical {sup 1}H NMR results are in excellent agreement with the experimental. - Abstract: Using density functional theory calculations, we investigated the chemical functionalization of a C{sub 70} fullerene with diazocompounds which has been reported experimentally. The results indicate that the [5,6]-bond of the apex of C{sub 70} is more reactive than the equatorial bonds toward the cycloaddition of the diazocompounds. The energetic stability of phenyl C{sub 71} butyric acid methyl ester (PCBM)-type [5,6]-fulleroids (products) shows the same trend (1 > 2 > 3 > 4) to that observed experimentally. The reaction energy for different isomers of [5,6]-fulleroids is in the range of −23.3 to −37.7 kcal/mol. Our frontier molecular orbital analysis explains the experimentally observed UV–vis spectrums and confirmed the formation of [5,6]-fulleroids rather than [6,6]-methanofullerenes. The electron–hole pair binding energy for C{sub 70} is calculated to be about 0.6 to 0.9 eV. Theoretical {sup 1}H-nuclear magnetic resonance (NMR), in good agreement with the corresponding experimental data, was used to more investigate the structure of the most stable complex.

  15. An experimental and theoretical study of decentralized gas fired liquid heating

    Energy Technology Data Exchange (ETDEWEB)

    Christensen, Rolf

    1996-12-01

    The effects on the energy situation in industry when gas fired liquid heaters replace steam have been determined by energy surveys performed in a brewery and a slaughterhouse, measurements of the performance and emissions from liquid heaters installed in these industries, and theoretical analyses of the potential energy. The theoretical study in the first part of the project provides information that allows assessment of the effects on the energy situation, of a part or complete conversion to decentralized heating, under the conditions prevailing in the industries concerned. The second part of the project focused on increasing the liquid heater efficiency and reducing emissions of carbon monoxide and hydrocarbons. Heat transfer and pressure drop for a corrugated tube was investigated experimentally. Empirical correlations for heat transfer and pressure drop for a corrugated tube were developed. These correlations were used in the design model that was developed within this project. The design model was validated against experimental data and data from an industrial application, where a section of the smooth heat exchanger tube was replaced with a corrugated tube. The results show that the design model predicts the outlet flue gas temperature and the heater efficiency quite accurately. The wall temperature at the first corrugation is also predicted with reasonable accuracy. These results make it possible to calculate the location where a corrugated tube can be inserted without causing subcooled boiling or severe fouling. It is shown that emissions of carbon monoxide and hydrocarbons can be held at low levels, even when conventional industrial burners are used. The use of nozzles that produce long soft flames increase the risk for large emissions of hydrocarbons and carbon monoxide. 125 refs, 89 figs, 16 tabs

  16. Theoretical and experimental studies of the magnetic fields of Rotamak discharge

    International Nuclear Information System (INIS)

    Kirolous, H.

    1986-12-01

    In part I of this thesis, the self-generated bi-directional toroidal magnetic field structure which has been observed to exist in previous rotamak discharges is theoretically investigated. A possible explanation for the existence of this self-generated field, which relies on the presence of screening currents in the plasma, is advanced. Experimental studies of the magnetic field structure of a rotamak plasma configuration generated and sustained in a metal discharge vessel by means of a rotating magnetic field are described in part II. The rotating magnetic field was produced by feeding radio frequency (r.f.) currents, dephased by 90 degrees, through two orthogonal coils which were located inside the metal chamber. High power amplifiers were used to supply the r.f. current pulses. The efficiency of the r.f. power transfer to the plasma was maximized by using impedance matching networks. The effect on the rotating magnetic field of eddy currents induced in the conducting vessel has been theoretically and experimentally investigated. Extensive magnetic field measurements have been undertaken on one particular rotamak discharge. Measurements of the penetration of the rotating magnetic field into the plasma were made at various axial positions. The steady magnetic field structure was measured at a matrix of 2640 points and a two dimensional least square polynomial fitting algorithm was used to smooth the measured data. This fitting procedure enabled reliable plots of the poloidal flux and current density contours to be constructed. An attempt has been made to apply MHD equilibrium theory to the observed plasma/field configuration. 23 refs., 99 figs., ills

  17. Theoretical Study of Radiation from a Broad Range of Impurity Ions for Magnetic Fusion Diagnostics

    Energy Technology Data Exchange (ETDEWEB)

    Safronova, Alla [Univ. of Nevada, Reno, NV (United States)

    2014-03-14

    Spectroscopy of radiation emitted by impurities plays an important role in the study of magnetically confined fusion plasmas. The measurements of these impurities are crucial for the control of the general machine conditions, for the monitoring of the impurity levels, and for the detection of various possible fault conditions. Low-Z impurities, typically present in concentrations of 1%, are lithium, beryllium, boron, carbon, and oxygen. Some of the common medium-Z impurities are metals such as iron, nickel, and copper, and high-Z impurities, such as tungsten, are present in smaller concentrations of 0.1% or less. Despite the relatively small concentration numbers, the aforementioned impurities might make a substantial contribution to radiated power, and also influence both plasma conditions and instruments. A detailed theoretical study of line radiation from impurities that covers a very broad spectral range from less than 1 Å to more than 1000 Å has been accomplished and the results were applied to the LLNL Electron Beam Ion Trap (EBIT) and the Sustained Spheromak Physics Experiment (SSPX) and to the National Spherical Torus Experiment (NSTX) at Princeton. Though low- and medium-Z impurities were also studied, the main emphasis was made on the comprehensive theoretical study of radiation from tungsten using different state-of-the-art atomic structure codes such as Relativistic Many-Body Perturbation Theory (RMBPT). The important component of this research was a comparison of the results from the RMBPT code with other codes such as the Multiconfigurational Hartree–Fock developed by Cowan (COWAN code) and the Multiconfiguration Relativistic Hebrew University Lawrence Atomic Code (HULLAC code), and estimation of accuracy of calculations. We also have studied dielectronic recombination, an important recombination process for fusion plasma, for variety of highly and low charged tungsten ions using COWAN and HULLAC codes. Accurate DR rate coefficients are needed for

  18. Theoretical studies on stability and feasibility of 0.34 THz EIK

    Science.gov (United States)

    Li, Shuang; Wang, Jianguo; Wang, Guangqiang; Wang, Dongyang

    2017-05-01

    The stability of the circuit and the tolerance during the manufacture process are theoretically studied in the design of 0.34 THz extended interaction klystron, which are helpful to increase the feasibility of the device. By using the small signal theory, the beam-loading conductance is studied to increase the efficiency of the beam-wave interaction. Combined with the study of start current for oscillation modes, the analysis of stability in multi-gap cavity is proposed, leading to the optimization of cavity. As a crucial factor affecting the ultimate performance of device, the inaccuracy during the fabrication process is researched. The acceptable tolerance is summarized through discussion of various geometrical dimensions' influences on cavity's characteristics. The study of power loss in the conductive wall is presented and the copper is believed to be adapted in making the device practicable with low attenuation. The physical design is simulated and verified by the particle-in-cell (PIC) method, and the results show that the output power of 142 W can be reached steadily at the frequency of 347.7 GHz, approaching the gain of 37.9 dB.

  19. Theoretical studies on lattice-oriented growth of single-walled carbon nanotubes on sapphire

    Science.gov (United States)

    Li, Zhengwei; Meng, Xianhong; Xiao, Jianliang

    2017-09-01

    Due to their excellent mechanical and electrical properties, single-walled carbon nanotubes (SWNTs) can find broad applications in many areas, such as field-effect transistors, logic circuits, sensors and flexible electronics. High-density, horizontally aligned arrays of SWNTs are essential for high performance electronics. Many experimental studies have demonstrated that chemical vapor deposition growth of nanotubes on crystalline substrates such as sapphire offers a promising route to achieve such dense, perfectly aligned arrays. In this work, a theoretical study is performed to quantitatively understand the van der Waals interactions between SWNTs and sapphire substrates. The energetically preferred alignment directions of SWNTs on A-, R- and M-planes and the random alignment on the C-plane predicted by this study are all in good agreement with experiments. It is also shown that smaller SWNTs have better alignment than larger SWNTs due to their stronger interaction with sapphire substrate. The strong vdW interactions along preferred alignment directions can be intuitively explained by the nanoscale ‘grooves’ formed by atomic lattice structures on the surface of sapphire. This study provides important insights to the controlled growth of nanotubes and potentially other nanomaterials.

  20. Experimental and theoretical study of breakdown mechanisms in a gas in an uniform electric field

    International Nuclear Information System (INIS)

    Bayle, Pierre.

    1975-01-01

    The theoretical study of breakdown mechanisms in a gas with an applied electric field has been made on the basis of a deterministic model built on continuity equations governing the evolution of electronic and ionic densities. With this purpose, the breakdown formation has been simulated in electronegative gases (air, oxygen) taking into account the space charge effects on initial applied electric field, the electronic emission on the cathode by photonic or ionic impact, the delayed electrons processes (attachment, detachment) and charge exchange processes. Without space charge, the influence of photoionization in the gas on the electronic and ionic population has been pointed out in a discharge in nitrogen. Then the problem of external electrode discharges has been approached for the study of plasma visualization pannel cells, and the fundamental role of the charges deposed on dielectrics has been manifested. In the experimental study, the discharge formation has been analysed in rare gases and nitrogen for high over voltages (more than 100%) and for pressures of about hundred torrs. Using high-speed cinematographic techniques, the discharge propagation has been studied with a one nanosecond time resolution. The ultra-fast propagation zone of anode-directed streamer has been linked with the intervention of distance ionization process. The arrival of the streamers on the anode induces the beginning of an ionization front propagating towards the cathode [fr

  1. Experimental and theoretical study of breakdown mechanisms in a gas in an uniform electric field

    Energy Technology Data Exchange (ETDEWEB)

    Bayle, P

    1975-01-01

    The theoretical study of breakdown mechanisms in a gas with an applied electric field has been made on the basis of a deterministic model built on continuity equations governing the evolution of electronic and ionic densities. With this purpose, the breakdown formation has been simulated in electronegative gases (air, oxygen) taking into account the space charge effects on initial applied electric field, the electronic emission on the cathode by photonic or ionic impact, the delayed electrons processes (attachment, detachment) and charge exchange processes. Without space charge, the influence of photoionization in the gas on the electronic and ionic population has been pointed out in a discharge in nitrogen. Then the problem of external electrode discharges has been approached for the study of plasma visualization pannel cells, and the fundamental role of the charges deposed on dielectrics has been manifested. In the experimental study, the discharge formation has been analysed in rare gases and nitrogen for high over voltages (more than 100%) and for pressures of about hundred torrs. Using high-speed cinematographic techniques, the discharge propagation has been studied with a one nanosecond time resolution. The ultra-fast propagation zone of anode-directed streamer has been linked with the intervention of distance ionization process. The arrival of the streamers on the anode induces the beginning of an ionization front propagating towards the cathode.

  2. A theoretical and experimental dose rate study at a multipurpose gamma irradiation facility in Ghana

    International Nuclear Information System (INIS)

    Sackey, Tracey A.

    2015-01-01

    Radiation dose rate monitoring out at the Radiation Technology Centre (RTC) of the Ghana Atomic Energy Commission (GAEC) to establish the safety or otherwise of staff at the occupied areas is presented. The facility operates a rectangular source of Co-60 gamma with an having activity of 27.4kCi as at March 2015 and has 14 workers. The aim of the research was determine by means of practical and theoretical evaluations shielding effectiveness of the irradiation chamber. This was to ensure that occupationally exposed workers are not over exposed or their exposures do not exceed the regulatory limits of 7.5μSv/h or 50mSv per annum. The study included dose rate measurements at controlled areas, evaluation of personnel dose history, comparison of experimental and theoretical values and determination of whether the shielding can support a. 18.5PBq (500kCi) Co-60 source. Practical dose rate measurements when the source was in the irradiation position was carried out using a Thermo Scientific Rad-Eye Gamma Survey Meter in the controlled areas of the facility which included the control room, electric room, deionizer room, on top of the roof of irradiation chamber (specifically above the roof plugs) and the two entrances to the irradiation chamber; the personnel door and the goods door. Background reading was found to be 0.08±0.01μSv/h whilst the average dose rates at the two entrances to the irradiation chamber (i e.,- the personnel door and the goods door) were measured to be 0.090μSv/h and 0.109μSv/h respectively. Practical measurements at the roof plugs produced average values of 0.135μSv/h. A particular point on the roof marked as plug-3 produced a relatively higher dose rate of 8.151μSv/h due probably to leakage along the cable to the drive motor. Measurements in the control room, electrical room and deionizer room had average readings of 0.116μSv/h, 0.089μSv/h and 0.614μSv/h respectively. All these average values were below the regulatory limits of 7.5

  3. 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

  4. Theoretical studies of the electronic structure of the ions KCs+ and RbCs+

    International Nuclear Information System (INIS)

    Abdul Al, Saleh Nabhan

    2000-01-01

    by Perturbation of multiconfiguration wave functions Selected Iteratively) algorithm of the Laboratoire de Physique Quantique (Toulouse, France). The variation of the potential energy with the internuclear distance has been estimated for lowest molecular states of the ions KCs + and RbCs + . Extensive tables of energy values versus internuclear distance are tabulated. These extensive tables of energy values are also being displayed at the following address: http://hplasim2.univ-lyon1.fr/allouche. Then, we are able to derive the molecular spectroscopic constants for the bound states with regular shape of the two ions. It is possible to dissociate in teh wave function, the effect of rotation from the pure vibration wave function by using the canonical approach. Whence, we can find the energy eigenvalues of some vibrational levels and deduce the corresponding rotational and centrifugal distortion constants (CDC). To the best of our knowledge, neither theoretical nor experimental studies are available in the literature for molecular ions KCs + and RbCs +

  5. Theoretical study of laser feedback interferometry for dynamical material's behaviour studies

    International Nuclear Information System (INIS)

    Le-Barbier, Laura

    2017-01-01

    The purpose of this thesis is to study the feasibility of optical feedback interferometry (OFI) for measuring velocities for dynamical material's behaviour studies. Dynamical material's behaviour studies permit to analyse the shocked material when subjects to shocks (laser shocks, isentropic compression, projectiles, etc.). In these conditions, we seek to measure velocities up to 10 km/s. The OFI technique is regularly used as an embedded system to measure slow velocities in various fields. However, very few studies have been performed for determining velocities measurement limits for this system. As a matter of fact, the optical feedback induces nonlinear effects into the laser's cavity: it disrupts the laser's emitted optical power. Depending on the optical feedback strength, the laser can show chaotic behaviour, then it is no longer possible to get the information for the target's velocity or displacement regarding the signal. In this study, we have been developing mathematical models and performing a wide range of numerical simulations to study the performances and the limits of the OFI technique. We have been also studying the influence of the targets reflectivity, the length and the modulation frequency of the external cavity. (author) [fr

  6. Theoretical and numerical studies on the transport of transverse beam quality in plasma-based accelerators

    International Nuclear Information System (INIS)

    Mehrling, Timon Johannes

    2014-11-01

    This work examines effects, which impact the transverse quality of electron-beams in plasma-based accelerators, by means of theoretical and numerical methods. Plasma-based acceleration is a promising candidate for future particle accelerator technologies. In plasma-based acceleration, highly intense laser beams or high-current relativistic particle beams are focused into a plasma to excite plasma-waves with extreme transverse and longitudinal electric fields. The amplitude of these fields exceed with 10-100 GV/m the ones in today's radio-frequency accelerators by several orders of magnitude, hence, in principle allowing for accordingly shorter and cheaper accelerators based on plasma. Despite the tremendous progress in the recent decade, beams from plasma accelerators are not yet achieving the quality as demanded for pivotal applications of relativistic electron-beams, e.g. free-electron lasers (FELs).Studies within this work examine how the quality can be optimized in the production of the beams and preserved during the acceleration and transport to the interaction region. Such studies cannot be approached purely analytical but necessitate numerical methods, such as the Particle-In-Cell (PIC) method, which can model kinetic, electrodynamic and relativistic plasma phenomena. However, this method is computationally too expensive for parameter-scans in three-dimensional geometries. Hence, a quasi-static PIC code was developed in connection with this work, which is significantly more effective than the full PIC method for a class of problems in plasma-based acceleration.The evolution of the emittance of beams which are injected into plasma modules was studied in this work by means of theoretical and the above numerical methods. It was shown that the beam parameters need to be matched accurately into the focusing plasma-channel in order to allow for beam-quality preservation. This suggested that new extraction and injection-techniques are required in staged plasma

  7. Theoretical study of elastic electron scattering off stable and exotic nuclei

    International Nuclear Information System (INIS)

    Roca-Maza, X.; Centelles, M.; Salvat, F.; Vinas, X.

    2008-01-01

    Results for elastic electron scattering by nuclei, calculated with charge densities of Skyrme forces and covariant effective Lagrangians that accurately describe nuclear ground states, are compared against experiment in stable isotopes. Dirac partial-wave calculations are performed with an adapted version of the ELSEPA package. Motivated by the fact that studies of electron scattering off exotic nuclei are intended in future facilities in the commissioned GSI and RIKEN upgrades, we survey the theoretical predictions from neutron-deficient to neutron-rich isotopes in the tin and calcium isotopic chains. The charge densities of a covariant interaction that describes the low-energy electromagnetic structure of the nucleon within the Lagrangian of the theory are used to this end. The study is restricted to medium- and heavy-mass nuclei because the charge densities are computed in mean-field approach. Because the experimental analysis of scattering data commonly involves parameterized charge densities, as a surrogate exercise for the yet unexplored exotic nuclei, we fit our calculated mean-field densities with Helm model distributions. This procedure turns out to be helpful to study the neutron-number variation of the scattering observables and allows us to identify correlations of potential interest among some of these observables within the isotopic chains

  8. Theoretical study of electronic and dynamic properties of simple metal clusters in jellium model

    International Nuclear Information System (INIS)

    El-Amine Madjet, M.

    1994-01-01

    We have studied the electronic properties of alkali-metal clusters in various theoretical approximations and in the framework of the spherical jellium model. We have investigated the ground state properties of alkali clusters both in the LDA (local density approximation) and in HF (Hartree-Fock) theory. We have compared the LDA predictions of the ground state properties to predictions obtained within the HF theory. Such a comparison permitted us to check the validity of the local density functional theory in describing the ground state of a finite fermion system. For the study of collective dipolar excitations in clusters, we have considered an electromagnetic excitation. We have investigated the collective modes in the following approximations: random phase approximation (RPA), time-dependent local-density approximation (TDLDA) and the sum-rules approach. An assessment of the approximation for the continuum state within the RPA is made by comparing with TDLDA calculations for the static and dynamic electronic properties. The comparative study that we have done on the exchange-correlation effects on the electronic and optical properties have shown that the discrepancies with measured data are due mostly to the jellium approximation for the ionic background. (author). 69 refs., 30 figs., 18 tabs

  9. In vitro drug interaction of levocetirizine and diclofenac: Theoretical and spectroscopic studies.

    Science.gov (United States)

    Abo Dena, Ahmed S; Abdel Gaber, Sara A

    2017-06-15

    Levocetirizine dihydrochloride is known to interact with some anti-inflammatory drugs. We report here a comprehensive integrated theoretical and experimental study for the in vitro drug interaction between levocetirizine dihydrochloride (LEV) and diclofenac sodium (DIC). The interaction of the two drugs was confirmed by the molecular ion peak obtained from the mass spectrum of the product. Moreover, FTIR and 1 HNMR spectra of the individual drugs and their interaction product were inspected to allocate the possible sites of interaction. In addition, quantum mechanical DFT calculations were performed to search for the interaction sites and to verify the types of interactions deduced from the spectroscopic studies such as charge-transfer and non-bonding π-π interactions. It was found that the studied drugs interact with each other in aqueous solution via four types of interactions, namely, ion-pair formation, three weak hydrogen bonds, non-bonding π-π interactions and charge-transfer from DIC to LEV. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Theoretical-Experimental study on the electroslag remelting technology of high quality steels

    International Nuclear Information System (INIS)

    Robles P, E.F.

    1993-01-01

    This is a theoretical-experimental laboratory study on the Electroslag Remelting Technology (ESRT) of high quality steels. The objective of this study was to analyze the problems that this technology entails and thus facilitate its industrial application in Mexico. The study was carried out using a 1 Kg. capacity furnace, the behavior of different fluxes on the remelting of 1018 AISI carbon steel was established and a slag 70F/15/15 was selected for the remelting of H-13 AISI hot work tool steel. From the experimental results it was possible to establish a flux manufacture route, the electrode conditioning necessary for the experiments, and the critical points of the process. It was demonstrated that the crucible and electrode advance system are the more critical points in the furnace manufacture, that the start up is fundamental for the remelting continuity and that the CaF 2 base slags are more recommendable for special steels refining. It has been proven that it is possible to experiment with little laboratory electroslag furnaces. (Author)

  11. RETAIL STORE IMAGE: A COMPARISON AMONG THEORETICAL AND EMPIRICAL DIMENSIONS IN A BRAZILIAN STUDY

    Directory of Open Access Journals (Sweden)

    Janaina de Moura Engracia Giraldi

    2008-01-01

    Full Text Available The retail store can be the key success factor, the competitive advantage of a retail company. An important element to the retail strategy is the store image; the total sum of customers’ perceptions about a store. The present paper compares the theoretical and empirical dimensions of retail store’s image in a Brazilian study. The type of research used was the quantitative study, and the data collected was analyzed by use of the factor analysis technique, in order to identify the underlying factors to retail store image. In conclusion, it was observed that the form by which the respondents evaluate the image of a specific supermarket in Brazil is simpler than what was foreseen by theory, with nine factors representing the following store image dimensions: quality,price, after sales service, advertising, clientele, assortment, convenience, atmosphere and services. An important practical contribution of the present study refers to the development of a simpler scale, that can be used by retailers in a viable form to obtain data on their perceived image.

  12. Thermodynamics of Macromolecular Association in Heterogeneous Crowding Environments: Theoretical and Simulation Studies with a Simplified Model.

    Science.gov (United States)

    Ando, Tadashi; Yu, Isseki; Feig, Michael; Sugita, Yuji

    2016-11-23

    The cytoplasm of a cell is crowded with many different kinds of macromolecules. The macromolecular crowding affects the thermodynamics and kinetics of biological reactions in a living cell, such as protein folding, association, and diffusion. Theoretical and simulation studies using simplified models focus on the essential features of the crowding effects and provide a basis for analyzing experimental data. In most of the previous studies on the crowding effects, a uniform crowder size is assumed, which is in contrast to the inhomogeneous size distribution of macromolecules in a living cell. Here, we evaluate the free energy changes upon macromolecular association in a cell-like inhomogeneous crowding system via a theory of hard-sphere fluids and free energy calculations using Brownian dynamics trajectories. The inhomogeneous crowding model based on 41 different types of macromolecules represented by spheres with different radii mimics the physiological concentrations of macromolecules in the cytoplasm of Mycoplasma genitalium. The free energy changes of macromolecular association evaluated by the theory and simulations were in good agreement with each other. The crowder size distribution affects both specific and nonspecific molecular associations, suggesting that not only the volume fraction but also the size distribution of macromolecules are important factors for evaluating in vivo crowding effects. This study relates in vitro experiments on macromolecular crowding to in vivo crowding effects by using the theory of hard-sphere fluids with crowder-size heterogeneity.

  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. Studies in nuclear structure relevant to Astrophysics: theoretical and experimental efforts

    International Nuclear Information System (INIS)

    Saha Sarkar, Maitreyee

    2016-01-01

    Experimental and theoretical investigations in the region around doubly magic neutron rich 132 Sn nucleus have recently revealed many intriguing issues concerning some newer aspects of nuclear structure in such exotic environments. These nuclei lie on or close to the path of the astrophysical r-process flow. A glimpse of the implication of these studies on the r-process nucleosynthesis will be discussed. Presently, the Nuclear Physics group in Saha Institute of Nuclear Physics is working for installation of a high-current, low energy Accelerator as the primary component of the Facility for Research in low Energy Nuclear Astrophysics (FRENA), a national facility, at Kolkata. Planning for future experiments has been undertaken for successful utilization of this facility. Implantation technique has been found to be one of the most effective methods to produce isotopically pure targets. We have prepared a few isotopically pure targets using this technique. Being the slowest process of the CNO cycle, study of the 14 N(p, γ) 15 O(Q = 7297 keV) capture reaction is of high astrophysical interest. From an experiment utilizing one of the newly prepared 14 N implanted targets, a preliminary estimate of the lifetime of 6792 keV state in 15 O has been obtained, using Doppler shift attenuation method (DSAM). The sensitivity of the results with respect to the uncertainties in various input quantities has been tested. This endeavour will be helpful to design a better experiment to extract more precise lifetime for this important state

  15. Theoretical study for ICRF sustained LHD type p-11B reactor

    International Nuclear Information System (INIS)

    Watanabe, Tsuguhiro

    2003-04-01

    This is a summary of the workshop on 'Theoretical Study for ICRF Sustained LHD Type p- 11 B Reactor' held in National Institute for Fusion Science (NIFS) on July 25, 2002. In the workshop, study of LHD type D- 3 He reactor is also reported. A review concerning the advanced nuclear fusion fuels is also attached. This review was reported at the workshop of last year. The development of the p- 11 B reactor research which uses the LHD magnetic field configuration has been briefly summarized in section 1. In section 2, an integrated report on advanced nuclear fusion fuels is given. Ignition conditions in a D- 3 He helical reactor are summarized in section 3. 0-dimensional particle and power balance equations are solved numerically assuming the ISS95 confinement law including a confinement factor (γ HH ). It is shown that high average beta plasma confinement, a large confinement factor (γ HH > 3) and the hot ion mode (T i /T e > 1.4) are necessary to achieve the ignition of the D- 3 He helical reactor. Characteristics of ICRF sustained p- 11 B reactor are analyzed in section 4. The nuclear fusion reaction rate is derived assuming a quasilinear plateau distribution function (QPDF) for protons, and an ignition condition of p- 11 B reactor is shown to be possible. The 3 of the presented papers are indexed individually. (J.P.N.)

  16. Theoretical and conceptual density functional theory (DFT) study on selectivity of 4-hydroxyquinazoline electrophilic aromatic nitration

    Science.gov (United States)

    Makhloufi, A.; Belhadad, O.; Ghemit, R.; Baitiche, M.; Merbah, M.; Benachour, DJ.

    2018-01-01

    In common with other aza-heterocycles, 4-hydroxyquinazoline and their derivatives are important pharmacophores and versatile lead molecule used in several specific biological activities. The potency of these compounds depends on the nature and/or position of their substituents. In this paper, we report a theoretical study of the most probable nitration reaction centers of 4-hydroxyquinazoline for electrophilic attack, the mono and di-nitration was also discussed. In parallel, a computational study has been performed in gas by using the B3LYP/6311 G(d) level. The stability of the four nitro isomers is rationalized by means of the global index and local reactivity indices. Their molecular electrostatic potential (MEP) and Milliken charge were explored. Molecular geometries and NMR H spectra was examined. In addition, stationary points of reactant, transition state and intermediate were optimized in water condensed phase at the same level. The relative energies of the regioisomeric δ-complexes confirm that the substitution at C6 (6-nitro σ-complexes) is favored in these conditions, what was in agreement with our others calculating results (in gas).

  17. Theoretical study of silicon carbide under irradiation at the nano scale: classical and ab initio modelling

    International Nuclear Information System (INIS)

    Lucas, G.

    2006-10-01

    The behaviour of silicon carbide under irradiation has been studied using classical and ab initio simulations, focusing on the nano scale elementary processes. First, we have been interested in the calculation of threshold displacement energies, which are difficult to determine both experimentally and theoretically, and also the associated Frenkel pairs. In the framework of this thesis, we have carried out simulations in classical and ab initio molecular dynamics. For the classical approach, two types of potentials have been used: the Tersoff potential, which led to non satisfactory results, and a new one which has been developed during this thesis. This potential allows a better modelling of SiC under irradiation than most of the empirical potentials available for SiC. It is based on the EDIP potential, initially developed to describe defects in silicon, that we have generalized to SiC. For the ab initio approach, the feasibility of the calculations has been validated and average energies of 19 eV for the C and 38 eV for the Si sublattices have been determined, close to the values empirically used in the fusion community. The results obtained with the new potential EDIP are globally in agreement with those values. Finally, the elementary processes involved in the crystal recovery have been studied by calculating the stability of the created Frenkel pairs and determining possible recombination mechanisms with the nudged elastic band method. (author)

  18. Molecular design, synthesis and physical properties of novel Cytisine-derivatives - Experimental and theoretical study

    Science.gov (United States)

    Ivanova, Bojidarka; Spiteller, Michael

    2013-02-01

    The paper presented a comprehensive theoretical and experimental study on the molecular drugs-design, synthesis, isolation, physical spectroscopic and mass spectrometric elucidation of novel functionalization derivatives of Cytisine (Cyt), using nucleosidic residues. Since these alkaloids have established biochemical profile, related the binding affinity of the nicotinic acetylcholine receptors (nAChRs), particularly α7 sub-type, the presented correlation between the molecular structure and properties allowed to evaluated the highlights of the biochemical hypothesises related the Schizophrenia. The anticancer activity of α7 subtype agonists and the crucial role of the nucleoside-based medications in the cancer therapy provided opportunity for further study on the biochemical relationship between Schizophrenia and few kinds of cancers, which has been hypothesized recently. The physical electronic absorptions (EAs), circular dichroic (CD) and Raman spectroscopic (RS) properties as well as mass spectrometric (MS) data, obtained using electrospray ionization (ESI) and atmospheric-pressure chemical ionization (APCI) methods under the positive single (MS) and tandem (MS/MS) modes of operation are discussed. Taking into account reports on a fatal intoxication of Cyt, the presented data would be of interest in the field of forensic chemistry, through development of highly selective and sensitive analytical protocols. Quantum chemical method is used to predict the physical properties of the isolated alkaloids, their affinity to the receptor loop and gas-phase stabilized species, observed mass spectrometrically.

  19. Fundamental studies of aluminum corrosion in acidic and basic environments: Theoretical predictions and experimental observations

    International Nuclear Information System (INIS)

    Lashgari, Mohsen; Malek, Ali M.

    2010-01-01

    Using quantum electrochemical approaches based on density functional theory and cluster/polarized continuum model, we investigated the corrosion behavior of aluminum in HCl and NaOH media containing phenol inhibitor. In this regard, we determined the geometry and electronic structure of the species at metal/solution interface. The investigations revealed that the interaction energies of hydroxide corrosive agents with aluminum surface should be more negative than those of chloride ones. The inhibitor adsorption in acid is more likely to have a physical nature while it appears as though to be chemical in basic media. To verify these predictions, using Tafel plots, we studied the phenomena from experimental viewpoint. The studies confirmed that the rate of corrosion in alkaline solution is substantially greater than in HCl media. Moreover, phenol is a potential-molecule having mixed-type inhibition mechanism. The relationship between inhibitory action and molecular parameters was discussed and the activity in alkaline media was also theoretically anticipated. This prediction was in accord with experiment.

  20. Experimental and theoretical study of microalgal competition in laboratory and natural ecosystems

    Science.gov (United States)

    Pisman, T. I.; Somova, L. A.

    An important aspect of studying mixed cultures of microalgae is the artificial ecosystems containing algal culture as a regeneration link and a source of vegetable substances. The peculiarities of studying the stability of microalgae mixed cultures in the laboratory and natural environment have been considered in the work. The role of factors most essentially affecting the species structure of phytoplankton community (temperature factor, light intensity, pH environments, elements of mineral nutrition, algal metabolites, predation and fluctuation of environmental conditions) has been displayed. As a result of experimental and theoretical modelling of the microalgae Chlorella vulgaris and Scenedesmus quadricauda competition under limitation on nitrogen, the impossibility of their co-existence has been revealed. Under these conditions Chl. vulgaris turned out to be less competitive than Sc. quadricauda. The influence of the ratio of biogenic elements concentration in the environment, which should be recognized as an independent regulatory factor limiting growth of populations in the community and, thus affecting its structure, has been analyzed.

  1. Matrix-isolation FT-IR spectra and theoretical study of dimethyl sulfate

    Science.gov (United States)

    Borba, Ana; Gómez-Zavaglia, Andrea; Simões, Pedro N. N. L.; Fausto, Rui

    2005-05-01

    The preferred conformations of dimethyl sulfate and their vibrational spectra were studied by matrix-isolation FT-IR spectroscopy and theoretical methods (DFT and MP2, with basis sets of different sizes, including the quadruple-zeta, aug-cc-pVQZ basis). Conformer GG (of C 2 symmetry and exhibiting O sbnd S sbnd O sbnd C dihedral angles of 74.3°) was found to be the most stable conformer in both the gaseous phase and isolated in argon. Upon annealing of the matrix, the less stable observed conformer (GT; with C 1 symmetry) quickly converts to the GG conformer, with the resulting species being embedded in a matrix-cage which corresponds to the most stable matrix-site for GG form. The highest energy TT conformer, which was assumed to be the most stable conformer in previous studies, is predicted by the calculations to have a relative energy of ca. 10 kJ mol -1 and was not observed in the spectra of the matrix-isolated compound.

  2. Glycolate adsorption at gold and platinum electrodes: A theoretical and in situ spectroelectrochemical study

    International Nuclear Information System (INIS)

    Delgado, Jose Manuel; Blanco, Raquel; Orts, Jose Manuel; Perez, Juan Manuel; Rodes, Antonio

    2010-01-01

    The adsorption of glycolate anions at sputtered gold thin-film electrodes was studied in perchloric acid solutions by cyclic voltammetry experiments combined with in situ Surface Enhanced Raman Scattering (SERS) and Surface Enhanced Infrared Reflection Absorption Spectroscopy under attenuated total reflection conditions (ATR-SEIRAS). Theoretical harmonic vibrational frequencies and band intensities obtained from B3LYP/LANL2DZ,6-31+G(d) calculations for glycolate species adsorbed on Au clusters with (1 1 1) orientation were used to interpret the experimental spectra. Vibrational data confirm the bidentate bonding of glycolate anions through the oxygen atoms of the carboxylate group, in a bridge configuration with the OCO plane perpendicular to the metal surface. The DFT calculations show no significant effect of the total charge of the metal cluster-adsorbate adduct on the vibrational frequencies of adsorbed glycolate species. The infrared experimental study is extended to platinum films electrochemically deposited onto sputtered gold thin-film electrodes showing the potential-dependent formation of adsorbed CO upon dissociative adsorption of glycolate anions. As in the case of gold, the reversible adsorption of glycolate anions takes place in a bidentate configuration as predicted by DFT calculations for glycolate adsorbed on Pt(1 1 1) clusters. At low glycolic acid concentration, the in situ ATR-SEIRA spectra evidence the formation of adsorbed oxalate as reaction intermediate.

  3. Experimental and theoretical studies on the gas/solid/gas transformation cycle in extraterrestrial environments

    Science.gov (United States)

    Cottin, Hervé; Gazeau, Marie-Claire; Chaquin, Patrick; Raulin, François; Bénilan, Yves

    2001-12-01

    The ubiquity of molecular material in the universe, from hydrogen to complex organic matter, is the result of intermixed physicochemical processes that have occurred throughout history. In particular, the gas/solid/gas phase transformation cycle plays a key role in chemical evolution of organic matter from the interstellar medium to planetary systems. This paper focuses on two examples that are representative of the diversity of environments where such transformations occur in the Solar System: (1) the photolytic evolution from gaseous to solid material in methane containing planetary atmospheres and (2) the degradation of high molecular weight compounds into gas phase molecules in comets. We are currently developing two programs which couple experimental and theoretical studies. The aim of this research is to provide data necessary to build models in order to better understand (1) the photochemical evolution of Titan's atmosphere, through a laboratory program to determine quantitative spectroscopic data on long carbon chain molecules (polyynes) obtained in the SCOOP program (French acronym for Spectroscopy of Organic Compounds Oriented for Planetology), and (2) the extended sources in comets, through a laboratory program of quantitative studies of photochemical and thermal degradation processes on relevant polymers (e.g., Polyoxymethylene) by the SEMAPhOrE Cometaire program (French acronym for Experimental Simulation and Modeling Applied to Organic Chemistry in Cometary Environment).

  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

    2018-03-01

    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. Electronic properties and optical absorption of graphene-polyvinylidene fluoride nanocomposites: A theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Chopra, Siddheshwar, E-mail: schopra1@amity.edu

    2017-01-15

    Graphene/polyvinylidene fluoride (graphene/PVDF) nanocomposites were studied using Density functional theory (DFT)/Time dependent density functional theory (TDDFT) calculations. Five nanocomposite configurations were constructed. Electronic properties like binding energy, electronic gap and work function were calculated. The most stable structure was determined. The electronic gap of graphene shifts from semiconducting to conducting, on nanocomposite formation. Workfunction of the most stable nanocomposite was 4.34eV ± 0.05eV, close to that of the pristine graphene (4.33eV ± 0.05eV). Thermochemical analysis showed that the adsorption is spontaneous above ∼870 K, and endothermic in nature. TDDFT calculations were performed for B3LYP, LSDA, BHHLYP and PBE0 functionals. B3LYP and PBE0 are suitable in describing optical absorption. Optical gap of graphene shrinks, and light absorption gets enhanced on nanocomposite formation. - Highlights: • Various properties of graphene-PVDF nanocomposites were studied theoretically. • Electronic gap of graphene shifts to conducting nature, on composite formation. • Adsorption is spontaneous above ∼870 K, and endothermic in nature. • B3LYP and PBE0 functionals are suitable in describing absorption. • Optical absorption gets enhanced on nanocomposite formation.

  6. Theoretical study on the molecular tautomerism of the 3-hydroxy-pyridin-4-one system

    Science.gov (United States)

    Zborowski, Krzysztof K.; Mohammadpour, Mehrdad; Sadeghi, Amir; Proniewicz, Leonard M.

    2013-04-01

    3-hydroxy-pyridin-4-one is a parent molecule for the family of hydroxypyridinones that are known in coordination chemistry as efficient metal ions chelators. In this work, relative stabilities of some possible tautomers were investigated using several quantum chemical methods: CBS (complete basis set methods), Gn, DFT (density functional theory), Hartree-Fock and MP2. Performed calculations show that the system under consideration exists as a mixture of two tautomers with comparable energies. Among them, the hydroxypyridinone structure of the studied molecular system seems to be a bit more stable than the o-dihydroxypyridine one, by a few kJ/mol only. Aromaticity and intra-molecular hydrogen bonding are the main effects influencing the stability of the studied tautomeric structures. Consequently, aromatic effects were calculated using several indices of aromaticity: HOMA (harmonic oscillator model of aromaticity), NICS (nucleus independent chemical shift), H, PDI (para delocalisation index), MCI (multi-centre index) and ASE (aromatic stabilisation energy). The strength of possible intra-molecular hydrogen bonds (H-bonds) was determined by means of the AIM (atoms-in-molecules) method and by calculating enthalpies for theoretical reactions that do or do not involve H-bonds. The AIM method was employed to understand how variations in atomic energies influence the stability of different tautomeric structures.

  7. Natural Carbonized Sugar as a Low-Temperature Ammonia Sensor Material: Experimental, Theoretical, and Computational Studies.

    Science.gov (United States)

    Ghule, Balaji G; Shaikh, Shoyebmohamad; Ekar, Satish U; Nakate, Umesh T; Gunturu, Krishna Chaitanya; Shinde, Nanasaheb M; Naushad, Mu; Kim, Kwang Ho; O'Dwyer, Colm; Mane, Rajaram S

    2017-12-13

    Carbonized sugar (CS) has been synthesized via microwave-assisted carbonization of market-quality tabletop sugar bearing in mind the advantages of this synthesis method, such as being useful, cost-effective, and eco-friendly. The as-prepared CS has been characterized for its morphology, phase purity, type of porosity, pore-size distribution, and so on. The gas-sensing properties of CS for various oxidizing and reducing gases are demonstrated at ambient temperature, where we observe good selectivity toward liquid ammonia among other gases. The highest ammonia response (50%) of a CS-based sensor was noted at 80 °C for 100 ppm concentration. The response and recovery times of the CS sensor are 180 and 216 s, respectively. This unveiling ammonia-sensing study is explored through a plausible theoretical mechanism, which is further well-supported by computational modeling performed using density function theory. The effect of relative humidity on the CS sensor has also been studied at ambient temperature, which demonstrated that the minimum and maximum (20-100%) relative humidity values revealed 16 and 62% response, respectively.

  8. Theoretical study on the nucleophilic fluoroalkylation of propylene oxide with fluorinated sulfones

    Directory of Open Access Journals (Sweden)

    Han Ling-Li

    2013-01-01

    Full Text Available The path of nucleophilic fluoroalkylation reaction of propylene oxide with PhSO2CYF- (Y=F,H, and PhSO2, respectively in gas phase and in Et2O solvent were studied theoretically. The nucleophilic fluoroalkylation of propylene oxide with fluorinated carbanions was probed by the reactivity comparison between (benzenesulfonylmonofluoromethyl anion (PhSO2CHF-, (benzenesulfonyl difluoromethyl anion (PhSO2CF2-, and bis(benzenesul-fonyl monofluoromethyl anion ((PhSO22CF-. The nucleophilicity reactivity order of PhSO2CYF- (Y = F, H, and PhSO2 is [(PhSO22CF-] > PhSO2CHF- > PhSO2CF2-, which indicates that introducing another electron-withdrawing benzenesulfonyl group is an effective way to significantly increase the nucleophilicity of the fluorinate carbanions. For comparison, we also studied the nucleophilic addition reactions of propylene oxide with chlorine substituted carbanion PhSO2CHCl-. The calculated results show that the nucleophilicity of PhSO2CYF- is better than that of PhSO2CHCl- for the ring opening reaction with propylene oxide. The calculated results are in good agreement with the available experiments.

  9. 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.

  10. A theoretical and experimental study of the thermal degradation of biomass

    Energy Technology Data Exchange (ETDEWEB)

    Groenli, Morten G.

    1996-12-31

    This thesis relates to the thermal degradation of biomass covering a theoretical and experimental study in two parts. In the first part, there is presented an experimental and modeling work on the pyrolysis of biomass under regimes controlled by chemical kinetics, and the second part presents an experimental and modeling work on the pyrolysis of biomass under regimes controlled by heat and mass transfer. Five different celluloses, and hemicellulose and lignin isolated from birch and spruce have been studied by thermogravimetry. The thermo grams of wood species revealed different weight loss characteristics which can be attributed to their different chemical composition. The kinetic analysis gave activation energies between 210 and 280 kJ/mole for all the celluloses, and a model of independent parallel reactions was successfully used to describe the thermal degradation. In the second part of the thesis there is presented experimental and modeling work on the pyrolysis of biomass under regimes controlled by heat and mass transfer. The effect of heating conditions on the product yields distribution and reacted fraction was investigated. The experiments show that heat flux alters the pyrolysis products as well as the intra particle temperatures to the greatest extent. A comprehensive mathematical model which can simulate drying and pyrolysis of moist wood is presented. The simulation of thermal degradation and heat transport processes agreed well with experimental results. 198 refs., 139 figs., 68 abs.

  11. Synthesis, crystal growth, characterization and theoretical studies of 4-aminobenzophenonium picrate

    Science.gov (United States)

    Aditya Prasad, A.; Muthu, K.; Rajasekar, M.; Meenatchi, V.; Meenakshisundaram, S. P.

    2015-01-01

    Single crystals of 4-aminobenzophenonium picrate (4ABPP) were grown by slow evaporation of a mixed solvent system methanol-acetone (1:1,v/v) containing equimolar quantities of picric acid and 4-aminobenzophenone. The proton and carbon signals are confirmed by nuclear magnetic resonance spectroscopy. The various functional groups present in the molecule are identified by FT-IR analysis. Optimized geometry, first-order molecular hyperpolarizability (β), polarizability (α), bond length, bond angles and excited state energy from theoretical UV were derived by Hartree-Fock calculations. The complete assignment of the vibrational modes for 4-aminobenzophenonium picrate was performed by the scaled quantum mechanics force field (SQMFF) methodology using potential energy distribution. Natural bond orbital (NBO) calculations were employed to study the stabilities arising from charge delocalization and intermolecular interactions of 4ABPP. The atomic charge distributions of the various atoms present in 4ABPP are obtained by Mulliken charge population analysis. The as-grown crystal is further characterized by thermal and optical absorbance studies.

  12. Electronic properties and optical absorption of graphene-polyvinylidene fluoride nanocomposites: A theoretical study

    International Nuclear Information System (INIS)

    Chopra, Siddheshwar

    2017-01-01

    Graphene/polyvinylidene fluoride (graphene/PVDF) nanocomposites were studied using Density functional theory (DFT)/Time dependent density functional theory (TDDFT) calculations. Five nanocomposite configurations were constructed. Electronic properties like binding energy, electronic gap and work function were calculated. The most stable structure was determined. The electronic gap of graphene shifts from semiconducting to conducting, on nanocomposite formation. Workfunction of the most stable nanocomposite was 4.34eV ± 0.05eV, close to that of the pristine graphene (4.33eV ± 0.05eV). Thermochemical analysis showed that the adsorption is spontaneous above ∼870 K, and endothermic in nature. TDDFT calculations were performed for B3LYP, LSDA, BHHLYP and PBE0 functionals. B3LYP and PBE0 are suitable in describing optical absorption. Optical gap of graphene shrinks, and light absorption gets enhanced on nanocomposite formation. - Highlights: • Various properties of graphene-PVDF nanocomposites were studied theoretically. • Electronic gap of graphene shifts to conducting nature, on composite formation. • Adsorption is spontaneous above ∼870 K, and endothermic in nature. • B3LYP and PBE0 functionals are suitable in describing absorption. • Optical absorption gets enhanced on nanocomposite formation.

  13. Theoretical Study of Palladium Membrane Reactor Performance During Propane Dehydrogenation Using CFD Method

    Directory of Open Access Journals (Sweden)

    Kamran Ghasemzadeh

    2017-04-01

    Full Text Available This study presents a 2D-axisymmetric computational fluid dynamic (CFD model to investigate the performance Pd membrane reactor (MR during propane dehydrogenation process for hydrogen production. The proposed CFD model provided the local information of temperature and component concentration for the driving force analysis. After investigation of mesh independency of CFD model, the validation of CFD model results was carried out by other modeling data and a good agreement between CFD model results and theoretical data was achieved. Indeed, in the present model, a tubular reactor with length of 150 mm was considered, in which the Pt-Sn-K/Al2O3 as catalyst were filled in reaction zone. Hence, the effects of the important operating parameter (reaction temperature on the performances of membrane reactor (MR were studied in terms of propane conversion and hydrogen yield. The CFD results showed that the suggested MR system during propane dehydrogenation reaction presents higher performance with respect to once obtained in the conventional reactor (CR. In particular, by applying Pd membrane, was found that propane conversion can be increased from 41% to 49%. Moreover, the highest value of propane conversion (X = 91% was reached in case of Pd-Ag MR. It was also established that the feed flow rate of the MR is to be the one of the most important factors defining efficiency of the propane dehydrogenation process.

  14. Structures of Pt clusters on graphene doped with nitrogen, boron, and silicon: a theoretical study

    Institute of Scientific and Technical Information of China (English)

    Dai Xian-Qi; Tang Ya-Nan; Dai Ya-Wei; Li Yan-Hui; Zhao Jian-Hua; Zhao Bao; Yang Zong-Xian

    2011-01-01

    The structures of Pt clusters on nitrogen-, boron-, silicon- doped graphenes are theoretically studied using densityfunctional theory. These dopants (nitrogen, boron and silicon) each do not induce a local curvature in the graphene and the doped graphenes all retain their planar form. The formation energy of the silicon-graphene system is lower than those of the nitrogen-, boron-doped graphenes, indicating that the silicon atom is easier to incorporate into the graphene.All the substitutional impurities enhance the interaction between the Pt atom and the graphene. The adsorption energy of a Pt adsorbed on the silicon-doped graphene is much higher than those on the nitrogen- and boron-doped graphenes.The doped silicon atom can provide more charges to enhance the Pt-graphene interaction and the formation of Pt clusters each with a large size. The stable structures of Pt clusters on the doped-graphenes are dimeric, triangle and tetrahedron with the increase of the Pt coverage. Of all the studied structures, the tetrahedron is the most stable cluster which has the least influence on the planar surface of doped-graphene.

  15. Theoretical Study of Energy Levels and Transition Probabilities of Boron Atom

    Science.gov (United States)

    Tian Yi, Zhang; Neng Wu, Zheng

    2009-08-01

    Full Text PDF Though the electrons configuration for boron atom is simple and boron atom has long been of interest for many researchers, the theoretical studies for properties of BI are not systematic, there are only few results reported on energy levels of high excited states of boron, and transition measurements are generally restricted to transitions involving ground states and low excited states without considering fine structure effects, provided only multiplet results, values for transitions between high excited states are seldom performed. In this article, by using the scheme of the weakest bound electron potential model theory calculations for energy levels of five series are performed and with the same method we give the transition probabilities between excited states with considering fine structure effects. The comprehensive set of calculations attempted in this paper could be of some value to workers in the field because of the lack of published calculations for the BI systems. The perturbations coming from foreign perturbers are taken into account in studying the energy levels. Good agreement between our results and the accepted values taken from NIST has been obtained. We also reported some values of energy levels and transition probabilities not existing on the NIST data bases.

  16. Laser spectroscopic and theoretical studies of the structures and encapsulation motifs of functional molecules

    Energy Technology Data Exchange (ETDEWEB)

    Ebata, Takayuki; Kusaka, Ryoji [Department of Chemistry, Graduate School of Science, Hiroshima University, Kagamiyama 1-3-1, Higashi-Hiroshima, 739-8526 (Japan); Xantheas, Sotiris S. [Chemical and Materials Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, WA 99352 (United States)

    2015-01-22

    Extensive laser spectroscopic and theoretical studies have been recently carried out with the aim to reveal the structure and dynamics of encapsulation complexes in the gas phase. The characteristics of the encapsulation complexes are governed by the fact that (i) most of the host molecules are flexible and (ii) the complexes form high dimensional structures by using weak non-covalent interactions. These characteristics result in the possibility of the coexistence of many conformers in close energetic proximity. The combination of supersonic jet/laser spectroscopy and high level quantum chemical calculations is essential in tackling these challenging problems. In this report we describe our recent studies on the structures and dynamics of the encapsulation complexes formed by calix[4]arene (C4A), dibenzo-18-crown-6-ether (DB18C6), and benzo-18-crown-6-ether (B18C6) 'hosts' interacting with N{sub 2}, acetylene, water, and ammonia 'guest' molecules. The gaseous host-guest complexes are generated under jet-cooled conditions. We apply various laser spectroscopic methods to obtain the conformer- and isomer-specified electronic and IR spectra. The experimental results are complemented with quantum chemical calculations ranging from density functional theory to high level first principles calculations at the MP2 and CCSD(T) levels of theory. We discuss the possible conformations of the bare host molecules, the structural changes they undergo upon complexation, and the key interactions that are responsible in stabilizing the specific complexes.

  17. Theoretical and experimental study of image formation in scanning transmission electron microscopy

    International Nuclear Information System (INIS)

    Prunier epouse Mory, Claudie

    1985-01-01

    This thesis contains a theoretical and experimental study of image formation in a dedicated scanning transmission electron microscope (STEM). Using a detailed description of the different optical elements between the field emission source and the specimen, one calculates the shape and size of the primary probe of electrons impinging on the sample. This modelization enables to estimate the spatial resolution in the different imaging or microanalytical modes. The influence of the specimen and the role of the various detectors are taken into account to calculate the point spread function of the instrument in STEM imaging modes. An experimental study of the characteristic properties of phase contrast bright field micrographs and incoherent dark field ones is performed by comparison of digitally recorded images in similar conditions. Spatial resolution, contrast and signal/noise ratio are assessed by correlation methods, Fourier analysis and statistical considerations; one can deduce the optimum focusing conditions. Limits such as the point resolution on quasi-atomic metallic clusters are determined and an analysis of the capabilities of signal mixing concludes this work. Applications are offered in various domains such as the visualisation of small metallic particles, biomolecules and unstained biological sections. (author) [fr

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

    Science.gov (United States)

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

    2014-03-01

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

  19. Structure of small TiC n clusters: A theoretical study

    International Nuclear Information System (INIS)

    Largo, Laura; Cimas, Alvaro; Redondo, Pilar; Rayon, Victor M.; Barrientos, Carmen

    2006-01-01

    A theoretical study of the TiC n (n = 1-8) clusters has been carried out at the B3LYP/6-311+G(d) level. Molecular properties for three different isomers, namely linear, cyclic, and fan species, have been determined. The fan isomers, where the titanium atom is essentially side-bonded to the entire C n unit, are predicted to be more stable than both linear and cyclic isomers. Only for the largest studied species, TiC 8 , the cyclic isomer is located lower in energy. An even-odd parity effect in the incremental binding energies is observed for the three isomers, n-even species being in general more stable for linear and fan isomers, whereas for the cyclic species n-odd clusters are favoured. A topological analysis of the electronic charge density shows that all cyclic isomers correspond to true monocyclic rings, whereas for the fan species a variety of different connectivities has been observed

  20. Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication

    Directory of Open Access Journals (Sweden)

    Flávia V. Soares

    2018-04-01

    Full Text Available Organophosphorus compounds (OP are part of a group of compounds that may be hazardous to health. They are called neurotoxic agents because of their action on the nervous system, inhibiting the acetylcholinesterase (AChE enzyme and resulting in a cholinergic crisis. Their high toxicity and rapid action lead to irreversible damage to the nervous system, drawing attention to developing new treatment methods. The diisopropyl fluorophosphatase (DFPase enzyme has been considered as a potent biocatalyst for the hydrolysis of toxic OP and has potential for bioremediation of this kind of intoxication. In order to investigate the degradation process of the nerve agents Tabun, Cyclosarin and Soman through the wild-type DFPase, and taking into account their stereochemistry, theoretical studies were carried out. The intermolecular interaction energy and other parameters obtained from the molecular docking calculations were used to construct a data matrix, which were posteriorly treated by statistical analyzes of chemometrics, using the PCA (Principal Components Analysis multivariate analysis. The analyzed parameters seem to be quite important for the reaction mechanisms simulation (QM/MM. Our findings showed that the wild-type DFPase enzyme is stereoselective in hydrolysis, showing promising results for the catalytic degradation of the neurotoxic agents under study, with the degradation mechanism performed through two proposed pathways.