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Sample records for theoretical level structure

  1. STRUCTURAL AND METHODICAL MODEL OF INCREASING THE LEVEL OF THEORETICAL TRAINING OF CADETS USING INFORMATION AND COMMUNICATION TECHNOLOGIES

    Directory of Open Access Journals (Sweden)

    Vladislav V. Bulgakov

    2018-03-01

    Full Text Available Features of training in higher educational institutions of system of EMERCOM of Russia demand introduction of the new educational techniques and the technical means directed on intensification of educational process, providing an opportunity of preparation of cadets at any time in the independent mode and improving quality of their theoretical knowledge. The authors have developed a structural and methodological model of increasing the level of theoretical training of cadets using information and communication technologies. The proposed structural and methodological model that includes elements to stimulate and enhance cognitive activity, allows you to generate the trajectory of theoretical training of cadets for the entire period of study at the University, to organize a systematic independent work, objective, current and final control of theoretical knowledge. The structural and methodological model for improving the level of theoretical training consists of three main elements: the base of theoretical questions, functional modules "teacher" and "cadet". The basis of the structural and methodological model of increasing the level of theoretical training of cadets is the base of theoretical issues, developed in all disciplines specialty 20.05.01 – fire safety. The functional module "teacher" allows you to create theoretical questions of various kinds, edit questions and delete them from the database if necessary, as well as create tests and monitor their implementation. The functional module "cadet" provides ample opportunities for theoretical training through independent work, testing for current and final control, the implementation of the game form of training in the form of a duel, as well as for the formation of the results of the cadets in the form of statistics and rankings. Structural and methodical model of increasing the level of theoretical training of cadets is implemented in practice in the form of a multi-level automated system

  2. 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

  3. 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.)

  4. Science Academies' Refresher Course on Theoretical Structural ...

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 22; Issue 8. Science Academies' Refresher Course on Theoretical Structural Geology, Crystallography, Mineralogy, Thermodynamics, Experimental Petrology and Theoretical Geophysics. Information and Announcements Volume 22 Issue 8 August 2017 ...

  5. Science Academies' Refresher Course on Theoretical Structural ...

    Indian Academy of Sciences (India)

    A course on Theoretical Structural Geology, Crystallography, Mineralogy, Thermodynamics, Exper- imental Petrology and Theoretical Geophysics will be conducted in the Jallahalli Campus under the aegis of Indian Academy of Sciences during 20th November to 4th December, 2017. University lec- turers, Research ...

  6. Theoretical analysis of polarized structure functions

    International Nuclear Information System (INIS)

    Altarelli, G.; ); Ball, R.D.; Forte, S.; Ridolfi, G.

    1998-01-01

    We review the analysis of polarized structure function data using perturbative QCD and NLO We use the most recent experimental data to obtain updated results for polarized parton distributions, first moments and the strong coupling. We also discuss several theoretical issues involving in this analysis and in the interpretation of its results. Finally, we compare our results with other similar analyses in the recent literature. (author)

  7. Theoretical Analysis of Polarized Structure Functions

    CERN Document Server

    Altarelli, Guido; Forte, Stefano; Ridolfi, G

    1998-01-01

    We review the analysis of polarized structure function data using perturbative QCD at next-to-leading order. We use the most recent experimental data to obtain updated results for polarized parton distributions, first moments and the strong coupling. We also discuss several theoretical issues involved in this analysis and in the interpretation of its results. Finally, we compare our results with other similar analyses in the recent literature.

  8. Theoretical nuclear structure. Progress report for 1997

    International Nuclear Information System (INIS)

    Nazarewicz, W.; Strayer, M.R.

    1997-01-01

    This research effort is directed toward theoretical support and guidance for the fields of radioactive ion beam physics, gamma-ray spectroscopy, and the interface between nuclear structure and nuclear astrophysics. The authors report substantial progress in all these areas. One measure of progress is publications and invited material. The research described here has led to more than 25 papers that are published, accepted, or submitted to refereed journals, and to 25 invited presentations at conferences and workshops

  9. Theoretical nuclear structure and astrophysics at FAIR

    International Nuclear Information System (INIS)

    Rodríguez, Tomás R

    2014-01-01

    Next generation of radioactive ion beam facilities like FAIR will open a bright future for nuclear structure and nuclear astrophysics research. In particular, very exotic nuclei (mainly neutron rich) isotopes will be produced and a lot of new exciting experimental data will help to test and improve the current nuclear models. In addition, these data (masses, reaction cross sections, beta decay half-lives, etc.) combined with the development of better theoretical approaches will be used as the nuclear physics input for astrophysical simulations. In this presentation I will review some of the state-of-the-art nuclear structure methods and their applications.

  10. New level of structure

    International Nuclear Information System (INIS)

    Greenberg, O.W.

    1985-01-01

    In the standard model of matter, ther are five stages of compositeness- molecules, atoms, nuclei, nucleons, and quarks and leptons-but we are beginning to see regularities at the fifth layer that may point to a deeper, sixth level of structure

  11. Mesoscopic structure prediction of nanoparticle assembly and coassembly: Theoretical foundation

    KAUST Repository

    Hur, Kahyun

    2010-01-01

    In this work, we present a theoretical framework that unifies polymer field theory and density functional theory in order to efficiently predict ordered nanostructure formation of systems having considerable complexity in terms of molecular structures and interactions. We validate our approach by comparing its predictions with previous simulation results for model systems. We illustrate the flexibility of our approach by applying it to hybrid systems composed of block copolymers and ligand coated nanoparticles. We expect that our approach will enable the treatment of multicomponent self-assembly with a level of molecular complexity that approaches experimental systems. © 2010 American Institute of Physics.

  12. Theoretical temperature model with experimental validation for CLIC Accelerating Structures

    CERN Document Server

    AUTHOR|(CDS)2126138; Vamvakas, Alex; Alme, Johan

    Micron level stability of the Compact Linear Collider (CLIC) components is one of the main requirements to meet the luminosity goal for the future $48 \\,km$ long underground linear accelerator. The radio frequency (RF) power used for beam acceleration causes heat generation within the aligned structures, resulting in mechanical movements and structural deformations. A dedicated control of the air- and water- cooling system in the tunnel is therefore crucial to improve alignment accuracy. This thesis investigates the thermo-mechanical behavior of the CLIC Accelerating Structure (AS). In CLIC, the AS must be aligned to a precision of $10\\,\\mu m$. The thesis shows that a relatively simple theoretical model can be used within reasonable accuracy to predict the temperature response of an AS as a function of the applied RF power. During failure scenarios or maintenance interventions, the RF power is turned off resulting in no heat dissipation and decrease in the overall temperature of the components. The theoretica...

  13. Theoretical models for the muon spectrum at sea level

    International Nuclear Information System (INIS)

    Abdel-Monem, M.S.; Benbrook, J.R.; Osborne, A.R.; Sheldon, W.R.

    1975-01-01

    The absolute vertical cosmic ray muon spectrum is investigated theoretically. Models of high energy interactions (namely, Maeda-Cantrell (MC), Constant Energy (CE), Cocconi-Koester-Perkins (CKP) and Scaling Models) are used to calculate the spectrum of cosmic ray muons at sea level. A comparison is made between the measured spectrum and that predicted from each of the four theoretical models. It is concluded that the recently available measured muon differential intensities agree with the scaling model for energies less than 100 GeV and with the CKP model for energies greater than 200 GeV. The measured differential intensities (Abdel-Monem et al.) agree with scaling. (orig.) [de

  14. CHEMICAL STRUCTURES AND THEORETICAL MODELS OF ...

    African Journals Online (AJOL)

    Preferred Customer

    structure of the flames was computed by a simulation code with three ... When all intermediate species were eluted from the Porapak column, the molecular sieve ... This compression greatly enhances the detection limit which .... reduced, to reproduce the sampling conditions, a marked reduction in the thermocouple signal.

  15. Theoretical development of atomic structure: Past, present and future

    International Nuclear Information System (INIS)

    Tiwary, S.N.

    1994-11-01

    Theoretical development of atomic structure is briefly discussed. The role of correlation, relativity, quantum electrodynamic (QED), finite nuclear size (FNS) and parity nonconservation (PNC) in high precision theoretical investigation of properties of atomic and ionic systems is demonstrated. At present, we do not have a comprehensive and practical atomic structure theory which accounts all these physical effects on an equal footing. Suggestions are made for future directions. (author). 108 refs, 5 figs, 9 tabs

  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. 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.

  18. 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

  19. The Theoretical Foundations of Structural Changes in Economy

    Directory of Open Access Journals (Sweden)

    Khaustova Viktoriia Ye.

    2017-12-01

    Full Text Available The article is aimed at defining the theoretical foundations of structural changes in economy. It has been proved that structural policy of the State is one of the main directions influencing the structure of economy, balancing its proportions, and ensuring progressive development. The components of structural policy have been defined. Genesis of scientific directions of researching the structure of economy was considered. The interpretation of the concept of «structure of economy» in the works of scientists was studied. The classification of particular structures of the national industrial complex was considered. It has been proved that the main role in the analysis of structural changes should be given to the structure of economy (of industrial complex, according to the types of economic activity. The interpretations of the concepts of «structural transformations», «structural shifts», «structural changes», «structural crisis» in the economy have been clarified. The functions of structural crises have been considered. The dynamics of changes in structural shifts were researched. The classification of structural shifts in the economy was considered. An interpretation of progressive structural changes has been suggested.

  20. Ab-initio theoretical predictions of structural properties of semiconductors

    International Nuclear Information System (INIS)

    Rodriguez, C.O.; Peltzer y Blanca, E.L.; Cappannini, O.M.

    1983-01-01

    Calculations of the total energies of Si, GaP and C together with related structural properties are presented. The results show good agreement with experimental values (differences of less than 6%). They also agree with other recent theoretical results. Calculations for Si and GaP have already been reported and are given here as a reference. (L.C.) [pt

  1. 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.

  2. 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)

  3. 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

  4. A theoretical interpersonal style repertoire for middle-level managers

    Directory of Open Access Journals (Sweden)

    P. Koortzen

    2005-10-01

    Full Text Available The development of the interpersonal behaviour of managers has received a good deal of attention, especially in terms of the most appropriate interpersonal styles in the work context and the skills involved in developing and maintaining effective interpersonal relationships. The design of effective interpersonal development programs requires a thorough evaluation of an individual’s interpersonal development needs. In order to do this, evaluators should have an understanding of the most appropriate interpersonal styles for managers. Given the aims of the investigation, the approach that was followed was to evaluate the relevant literature in this field. The theoretical goal was to study and describe the most appropriate theoretical interpersonal style repertoire of middle-level managers using the interpersonal approach, and specifically the 1982 Interpersonal Circle. The conclusions support the notion that dominant, assured, exhibitionistic, social, friendly, warm and trusting styles are the most relevant of the 16 interpersonal segments, while the assured-dominant, social-exhibitionistic and warm-friendly octants are viewed as the most appropriate. Opsomming Die ontwikkeling van die interpersoonlike gedrag van bestuurders het reeds heelwat aandag gekry. Dit geld veral vir aangeleenthede wat verband hou met die mees toepaslike interpersoonlike style binne die werkskonteks en die vaardighede wat die ontwikkeling van effektiewe interpersoonlike verhoudings onderlê. Die ontwikkeling van effektiewe interpersoonlike ontwikkelingsprogramme vereis ’n deeglike evaluering van ’n individu se interpersoonlike ontwikkelingsbehoeftes. Om dit te vermag, is dit nodig vir evalueerders om te verstaan wat die mees toepaslike interpersoonlike style vir bestuurders is. Gegee die doelwitte van die ondersoek is die metode wat gevolg is ’n evaluering van die relevante literatuur in hierdie gebied. Die teoretiese doel was om die mees toepaslike teoretiese

  5. Structure of halo nuclei - overview of theoretical status

    International Nuclear Information System (INIS)

    Al-Khalili, J.S.

    2003-01-01

    The past decade has seen an explosion of theoretical interest in the structure and dynamics of halo nuclei. Their basic defining features of weak binding and large radial extent due to the extended tail in their densities is now well-described within few-body models. This has led to impressive advances in few-body reaction theories which crucially take into account this few-body nature. This paper will review some of the recent advances in both structure and reaction studies, and will focus on the issues currently of interest along with possible directions for future advances. On the structure side, improvements to few-body models are being explored to take into account the role of antisymmetrization more accurately and the importance of core polarization and excitation. The successes of fully microscopic approaches will also be reviewed. (orig.)

  6. Level structure in 123Xe

    International Nuclear Information System (INIS)

    Luukko, A.; Hattula, J.; Helppi, H.; Knuuttila, O.

    1980-09-01

    The level structure of 123 Xe has been studied with 122 Te( 3 He,2n) and 123 Te( 3 He,3n) reactions using in-beam γ-ray spectroscopic methods. Band-like level structures based on the unique-parity hsub(11/2) neutron state and different low-j states are observed. The isomeric state proposed earlier is established at 185.4 keV with a half-life of 5.6+-0.3 μs, and a new spin assignment of 7/2 - is proposed for this level. A triaxial-rotor-model calculation has been performed to interprete the negative-parity level system. Because of the 7/2 - state, we do not obtain a consistent description of the negative-parity states with the triaxial rotor model, unlike the heavier odd-A Xe nuclei. On the other hand, the positive-parity level structures are interpreted in terms of the core-quasiparticle model supposing a vibrational core. This indicates different core shapes for the positive- and negative-parity level systems. (author)

  7. Theoretical evaluation of matrix effects on trapped atomic levels

    International Nuclear Information System (INIS)

    Das, G.P.; Gruen, D.M.

    1986-06-01

    We suggest a theoretical model for calculating the matrix perturbation on the spectra of atoms trapped in rare gas systems. The model requires the ''potential curves'' of the diatomic system consisting of the trapped atom interacting with one from the matrix and relies on the approximation that the total matrix perturbation is a scalar sum of the pairwise interactions with each of the lattice sites. Calculations are presented for the prototype systems Na in Ar. Attempts are made to obtain ab initio estimates of the Jahn-Teller effects for excited states. Comparison is made with our recent Matrix-Isolation Spectroscopic (MIS) data. 10 refs., 3 tabs

  8. Theoretical evaluation of matrix effects on trapped atomic levels

    Energy Technology Data Exchange (ETDEWEB)

    Das, G.P.; Gruen, D.M.

    1986-06-01

    We suggest a theoretical model for calculating the matrix perturbation on the spectra of atoms trapped in rare gas systems. The model requires the ''potential curves'' of the diatomic system consisting of the trapped atom interacting with one from the matrix and relies on the approximation that the total matrix perturbation is a scalar sum of the pairwise interactions with each of the lattice sites. Calculations are presented for the prototype systems Na in Ar. Attempts are made to obtain ab initio estimates of the Jahn-Teller effects for excited states. Comparison is made with our recent Matrix-Isolation Spectroscopic (MIS) data. 10 refs., 3 tabs.

  9. The Algorithm Theoretical Basis Document for Level 1A Processing

    Science.gov (United States)

    Jester, Peggy L.; Hancock, David W., III

    2012-01-01

    The first process of the Geoscience Laser Altimeter System (GLAS) Science Algorithm Software converts the Level 0 data into the Level 1A Data Products. The Level 1A Data Products are the time ordered instrument data converted from counts to engineering units. This document defines the equations that convert the raw instrument data into engineering units. Required scale factors, bias values, and coefficients are defined in this document. Additionally, required quality assurance and browse products are defined in this document.

  10. Atomic and electronic structure of surfaces theoretical foundations

    CERN Document Server

    Lannoo, Michel

    1991-01-01

    Surfaces and interfaces play an increasingly important role in today's solid state devices. In this book the reader is introduced, in a didactic manner, to the essential theoretical aspects of the atomic and electronic structure of surfaces and interfaces. The book does not pretend to give a complete overview of contemporary problems and methods. Instead, the authors strive to provide simple but qualitatively useful arguments that apply to a wide variety of cases. The emphasis of the book is on semiconductor surfaces and interfaces but it also includes a thorough treatment of transition metals, a general discussion of phonon dispersion curves, and examples of large computational calculations. The exercises accompanying every chapter will be of great benefit to the student.

  11. Information–theoretic implications of quantum causal structures

    DEFF Research Database (Denmark)

    Chaves, Rafael; Majenz, Christian; Gross, David

    2015-01-01

    . However, no systematic method is known for treating such problems in a way that generalizes to quantum systems. Here, we describe a general algorithm for computing information–theoretic constraints on the correlations that can arise from a given causal structure, where we allow for quantum systems as well...... as classical random variables. The general technique is applied to two relevant cases: first, we show that the principle of information causality appears naturally in our framework and go on to generalize and strengthen it. Second, we derive bounds on the correlations that can occur in a networked architecture......It is a relatively new insight of classical statistics that empirical data can contain information about causation rather than mere correlation. First algorithms have been proposed that are capable of testing whether a presumed causal relationship is compatible with an observed distribution...

  12. A coordination theoretic model for three level supply chains using ...

    Indian Academy of Sciences (India)

    chain members decide their wholesale prices/price of product. ..... 'optimal with buyback contracts' is the new term buyback value realized which is ..... the level of optimality and robustness of a given strategy (Terzi & Cavalieri 2004).

  13. High-level radioactive waste disposal type and theoretical analyses

    International Nuclear Information System (INIS)

    Lu Yingfa; Wu Yanchun; Luo Xianqi; Cui Yujun

    2006-01-01

    Study of high-level radioactive waste disposal is necessary for the nuclear electrical development; the determination of nuclear waste depository type is one of importance safety. Based on the high-level radioactive disposal type, the relative research subjects are proposed, then the fundamental research characteristics of nuclear waste disposition, for instance: mechanical and hydraulic properties of rock mass, saturated and unsaturated seepage, chemical behaviors, behavior of special soil, and gas behavior, etc. are introduced, the relative coupling equations are suggested, and a one dimensional result is proposed. (authors)

  14. 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

  15. 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

  16. Experimental and theoretical investigations of soil-structure interaction effect at HDR-reactor-building

    International Nuclear Information System (INIS)

    Wassermann, K.

    1983-01-01

    Full-scale dynamic testing on intermediate and high levels was performed at the Heissdampfreaktor (HDR) in 1979. Various types of dynamic forces were applied and response of the reactor containment structure and internal components was measured. Precalculations of dynamic behaviour and response of the structure were made through different mathematical models for the structure and the underlying soil. Soil-Structure Interaction effects are investigated and different theoretical models are compared with experimental results. In each model, the soil is represented by springs attached to the structural model. Stiffnesses of springs are calculated by different finite-element idealizations and half-space approximations. Eigenfrequencies and damping values related to interaction effects (translation, rocking, torsion) are identified from test results. The comparisons of dynamic characteristic of the soil-structure system between precalculations and test results show good agreement in general. (orig.)

  17. 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.

  18. 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.).

  19. 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.

  20. Electrochemistry and bioelectrochemistry towards the single-molecule level: Theoretical notions and systems

    International Nuclear Information System (INIS)

    Zhang Jingdong; Chi Qijin; Albrecht, Tim; Kuznetsov, Alexander M.; Grubb, Mikala; Hansen, Allan G.; Wackerbarth, Hainer; Welinder, Anne C.; Ulstrup, Jens

    2005-01-01

    Surface structures controlled at the nanometer and single-molecule levels, with functions crucially determined by interfacial electron transfer (ET) are broadly reported in recent years, with different kinds of electrochemically controlled nanoscale/single molecule systems. One is the broad class of metallic and semiconductor-based nanoparticles, nano-arrays, nanotubes, and nanopits. Others are based on self-assembled molecular monolayers. The latter extend to bioelectrochemical systems with redox metalloproteins and DNA-based molecules as targets. We overview here some recent achievements in areas of interfacial electrochemical ET systems, mapped to the nanoscale and single-molecule levels. Focus is on both experimental and theoretical studies in our group. Systems addressed are organized monolayers of redox active transition metal complexes, and metalloproteins and metalloenzymes on single-crystal Au(1 1 1)-electrode surfaces. These systems have been investigated by voltammetry, spectroscopy, microcantilever technology, and scanning probe microscopy. A class of Os-complexes has shown suitable as targets for electrochemical in situ scanning tunnelling microscopy (STM), with close to single-molecule scanning tunnelling spectroscopic (STS) features. Mapping of redox metalloproteins from the three major classes, i.e. blue copper proteins, heme proteins, and iron-sulfur proteins, at the monolayer and single-molecule levels have also been achieved. In situ STM and spectroscopy of redox molecules and biomolecules have been supported by new theoretical frames, which extend established theory of interfacial electrochemical ET. The electrochemical nanoscale and single-molecule systems discussed are compared with other recent nanoscale and single-molecule systems with conspicuous device-like properties, particularly unimolecular rectifiers and single-molecule transistors. Both of these show analogies to electrochemical in situ STM features of redox molecules and

  1. Theoretical nuclear structure and astrophysics. Progress report for 1996

    International Nuclear Information System (INIS)

    Guidry, M.W.; Nazarewicz, W.; Strayer, M.R.

    1996-01-01

    This research effort is directed toward theoretical support and guidance for the fields of radioactive ion beam physics, gamma ray spectroscopy, computational and nuclear astrophysics, and the interface between these disciplines. The authors report substantial progress in all those areas. One measure of progress is publications and invited material. The research described here has led to more than 43 papers that are published, accepted, or submitted to refereed journals, and to 15 invited presentations at conferences and workshops

  2. Structural and theoretical investigations of 3,4,5-triamino-1,2,4-triazolium salts

    Energy Technology Data Exchange (ETDEWEB)

    Drake, Gregory W. [Propulsion Research Laboratory XD22, Marshall Space Flight Center, AL 35812 (United States); Hawkins, Tommy W.; Hall, Leslie A.; Boatz, Jerry A.; Brand, Adam J. [AFRL/PRSP Space and Missile Propulsion Division, 10 East Saturn Boulevard, Edwards AFB, CA 93524 (United States)

    2005-10-01

    Reactions using the high nitrogen heterocycle 3,4,5-triamino-1,2,4-triazole (guanazine) with strong acids (HNO{sub 3}, HClO{sub 4}, and ''HN(NO{sub 2}){sub 2}'') resulted in a family of highly stable salts. All of the salts were characterized using spectroscopic as well as single crystal X-ray diffraction studies. The X-ray structures were compared to that obtained from theoretical calculations (MP2/6-311+G(d, p) level). Initial safety testing (impact, friction) was carried out on all of the new materials. (Abstract Copyright [2005], Wiley Periodicals, Inc.)

  3. Theoretical atomic physics code development I: CATS: Cowan Atomic Structure Code

    International Nuclear Information System (INIS)

    Abdallah, J. Jr.; Clark, R.E.H.; Cowan, R.D.

    1988-12-01

    An adaptation of R.D. Cowan's Atomic Structure program, CATS, has been developed as part of the Theoretical Atomic Physics (TAPS) code development effort at Los Alamos. CATS has been designed to be easy to run and to produce data files that can interface with other programs easily. The CATS produced data files currently include wave functions, energy levels, oscillator strengths, plane-wave-Born electron-ion collision strengths, photoionization cross sections, and a variety of other quantities. This paper describes the use of CATS. 10 refs

  4. Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells

    Directory of Open Access Journals (Sweden)

    Jesus Baldenebro-Lopez

    2013-01-01

    Full Text Available We present a theoretical investigation of copper complexes with potential applications as sensitizers for solar cells. The density functional theory (DFT and time-dependent DFT were utilized, using the M06 hybrid meta-GGA functional with the LANL2DZ (D95V on first row and DZVP basis sets. This level of calculation was used to find the optimized molecular structure, the absorption spectra, the molecular orbitals energies, and the chemical reactivity parameters that arise from conceptual DFT. Solvent effects have been taken into account by an implicit approach, namely, the polarizable continuum model (PCM, using the nonequilibrium version of the IEF-PCM model.

  5. Theoretical study of structures of Ga5N5 cluster

    International Nuclear Information System (INIS)

    Song Bin; Cao Peilin

    2002-01-01

    The structures and energies of a Ga 5 N 5 cluster have been calculated using a full-potential linear-muffin-tin-orbital (FP-LMTO) method, combined with molecular dynamics technique. Twenty-four structures for a Ga 5 N 5 cluster have been obtained. The most stable structure is a C 1 planar structure with a N 3 subunit. The Ga 5 N 5 clusters show a preference for a N 3 subunit, revealing the same behavior as in the Ga 3 N 3 and Ga 4 N 4 clusters. The existence of strong N-N bonds dominates the structure of a Ga 5 N 5 cluster. Through the calculation of the density of states we found that the most stable structure of Ga 5 N 5 clusters presented semiconductor-like properties

  6. Combining Theoretical Perspectives on the Organizational Structure-Performance Relationship

    Directory of Open Access Journals (Sweden)

    Starling David Hunter

    2015-08-01

    Full Text Available Much of the literature linking organization structure to performance falls into two broad research streams. One stream concerns formal structure – the hierarchy of authority or reporting relationships as well as the degree of standardization, formalization, specialization, etc. The impact of formal structure and other elements of organization design on performance is typically contingent on factors such as strategic orientation, task characteristics, and environmental conditions. The other research stream focuses on informal structure – a network of interpersonal and intra-organizational relationships. Properties of informal structure are typically shown to have a more direct (less contingent impact on organizational performance. Despite these pronounced differences in the conceptualization of organization structure, considerable overlap and complementarity exist between the two research streams. In this article, I compare and contrast a pair of exemplars from each stream – the information processing perspective and the social network perspective – with respect to their conceptualizations of organization structure and its relationship to performance. Several recommendations for future research that combines the two approaches are offered.

  7. Level structure of 154Ho

    Science.gov (United States)

    Moon, Chang-Bum; Komatsubara, Tetsuro; Furuno, Kohei

    2013-10-01

    The excited states of the odd-odd 154Ho nucleus have been studied by using in-beam γ-ray spectroscopy with the 141Pr (16O, 3n) 154Ho reaction at Elab=75 MeV. The beam was provided by the 12UD Pelletron accelerator at the University of Tsukuba. In this work, the complicated decay pattern of low energy transitions just above the T1/2=3.10 min isomer have been established. In addition, a number of new states and γ-ray transitions, especially those associated with energetically favored band termination, have been observed for the first time in 154Ho. A negative collective band and its signature partner built on the 11- level are interpreted as being based on the πh11/2⊗νi13/2 configuration. A positive band built on the 10+ level is based on the πh11/2⊗νh9/2 configuration while another positive band built on the 9+ level is being associated with the πh11/2⊗νf7/2 configuration. An energetically favored level Jπ=19- can be interpreted as being attributed to the πh11/2⊗νi13/2 configuration coupled to the 8+ state in neighboring core 152Dy, namely, a four-quasiparticle alignment based on the [πh11/2νi13/2]11-⊗[ν(h9/2f7/2)]8- configuration. Another energetically favored state at Jπ=27- is assigned the six-quasiparticle [π(h11/2)3]27/2-⊗[ν(f7/2h9/2i13/2)]27/2- configuration.

  8. Mesoscopic structure prediction of nanoparticle assembly and coassembly: Theoretical foundation

    KAUST Repository

    Hur, Kahyun; Hennig, Richard G.; Escobedo, Fernando A.; Wiesner, Ulrich

    2010-01-01

    structures and interactions. We validate our approach by comparing its predictions with previous simulation results for model systems. We illustrate the flexibility of our approach by applying it to hybrid systems composed of block copolymers and ligand

  9. 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.

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

    DEFF Research Database (Denmark)

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

    2003-01-01

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

  11. THEORETICAL FRAMEWORK ON CAPITAL STRUCTURE AND FIRM'S PERFORMANCE

    OpenAIRE

    L. Senthil Kumar

    2017-01-01

    Capital structure is the composition of debt and equity securities that are used to finance company’s assets. Both debt and equity securities are used by most of the companies to raise funds. Having determined its investment policy, a company should plan the sources of finance and their mix. Companies which do not formally plan their capital structures are likely to face difficulties in raising capital on favourable terms in the long-run. Financial experts and authorities differ as to the com...

  12. Chemical structures and theoretical models of lean premixed ...

    African Journals Online (AJOL)

    To better understand the chemistry involved in the lean-fuel combustion, the chemical structure of lean premixed propene-oxygen-nitrogen flames stabilized on a flat-flame burner at atmospheric pressure was determined experimentally. The species mole fraction profiles were also computed by the Premix code and three ...

  13. Theoretical approaches to x-ray absorption fine structure

    International Nuclear Information System (INIS)

    Rehr, J. J.; Albers, R. C.

    2000-01-01

    Dramatic advances in the understanding of x-ray absorption fine structure (XAFS) have been made over the past few decades, which have led ultimately to a highly quantitative theory. This review covers these developments from a unified multiple-scattering viewpoint. The authors focus on extended x-ray absorption fine structure (EXAFS) well above an x-ray edge, and, to a lesser extent, on x-ray absorption near-edge structure (XANES) closer to an edge. The discussion includes both formal considerations, derived from a many-electron formulation, and practical computational methods based on independent-electron models, with many-body effects lumped into various inelastic losses and energy shifts. The main conceptual issues in XAFS theory are identified and their relative importance is assessed; these include the convergence of the multiple-scattering expansion, curved-wave effects, the scattering potential, inelastic losses, self-energy shifts, and vibrations and structural disorder. The advantages and limitations of current computational approaches are addressed, with particular regard to quantitative experimental comparisons. (c) 2000 The American Physical Society

  14. Nuclear-structure aspects of theoretical neutron physics

    International Nuclear Information System (INIS)

    Soloviev, V.G.

    1976-01-01

    The structure of neutron resonances is studied on the basis of the semimicroscopic nuclear theory. Few-quasiparticle components of the wave functions of neutron resonances are calculated which determine the neutron and radiational strength functions. It is stated that it is necessary to clarify the role of their many-quasiparticle components. The structure of neutron resonances is studied within the framework of the general approach based on the operator form of the wave functions. The role of three-quasiparticle components in the wave functions of neutron resonances is studied and the cases of validity of the valence neutron model are pointed out. It is shown that the experimental information about the structure of neutron resonances is limited to few-quasiparticle components which are of 10 -3 -10 -6 part of the normalization of their wave functions. To study the structure of neutron resonances it is necessary to find the values of many-quasiparticle components of the wave functions. The ways of experimental finding of these components based on the study of γ-transitions between highly excited states are discussed. The fragmentation of single-particle states in deformed nuclei is studied within the framework of the model based on the quasiparticle--phonon interactions. The S-, p-, and α-wave neutron strength functions are determined

  15. Ab-initio theoretical predictions of structure properties of semiconductors

    International Nuclear Information System (INIS)

    Rodriguez, C.O.; Peltzer y Blanca, E.L.; Cappannini, O.M.

    1983-01-01

    In this paper, calculations of the total energies and related structural properties of Si, GaP and C are presented showing good agreement with experimental values. The total energy is calculated within the local-density functional formalism using first principles non-local pseudopotentials. (A.C.A.S.) [pt

  16. short communication theoretical study on the structural effect

    African Journals Online (AJOL)

    Preferred Customer

    2Electrical Engineering Department, Shahid Bahonar University of Kerman, Iran ... were applied to predict the corrosion inhibition efficiency of some related structures ... organic compounds employed as metal corrosion inhibitors, protect the metal ... scientific approaches involved in the section of inhibitors by correlating the ...

  17. 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

  18. Coupled and extended quintessence: Theoretical differences and structure formation

    International Nuclear Information System (INIS)

    Pettorino, Valeria; Baccigalupi, Carlo

    2008-01-01

    The case of a coupling between dark energy and matter [coupled quintessence (CQ)] or gravity [extended quintessence (EQ)] has recently attracted a deep interest and has been widely investigated both in the Einstein and in the Jordan frames (EF, JF), within scalar-tensor theories. Focusing on the simplest models proposed so far, in this paper we study the relation existing between the two scenarios, isolating the Weyl scaling which allows one to express them in the EF and JF. Moreover, we perform a comparative study of the behavior of linear perturbations in both scenarios, which turn out to behave in a markedly different way. In particular, while the clustering is enhanced in the considered CQ models with respect to the corresponding quintessence ones where the coupling is absent and to the ordinary cosmologies with a cosmological constant and cold dark matter (ΛCDM), structures in EQ models may grow slower. This is likely to have direct consequences on the inner properties of nonlinear structures, like cluster concentration, as well as on the weak lensing shear on large scales. Finally, we specialize our study for interfacing linear dynamics and N-body simulations in these cosmologies, giving a recipe for the corrections to be included in N-body codes in order to take into account the modifications to the expansion rate, growth of structures, and strength of gravity

  19. 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.

  20. 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.

  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. Structural Biology for A-Level Students

    Science.gov (United States)

    Philip, Judith

    2013-01-01

    The relationship between the structure and function of proteins is an important area in biochemistry. Pupils studying A-level Biology are introduced to the four levels of protein structure (primary, secondary, tertiary and quaternary) and how these can be used to describe the progressive folding of a chain of amino acid residues to a final,…

  3. The relationship between structural and functional connectivity: graph theoretical analysis of an EEG neural mass model

    NARCIS (Netherlands)

    Ponten, S.C.; Daffertshofer, A.; Hillebrand, A.; Stam, C.J.

    2010-01-01

    We investigated the relationship between structural network properties and both synchronization strength and functional characteristics in a combined neural mass and graph theoretical model of the electroencephalogram (EEG). Thirty-two neural mass models (NMMs), each representing the lump activity

  4. 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

  5. Nuclear structure at high and very high spin theoretical description

    International Nuclear Information System (INIS)

    Szymanski, Z.

    1983-11-01

    When the existence of nuclear shell structure is ignored and nuclear motion is assumed to be classical we may expect that the nuclear rotation resembles that of a liquid drop. Energy of the nucleus can be thus considered as a sum of three terms: surface energy, Coulomb energy and rotational energy. Nuclear moment of inertia is assumed to be that of a rigid-body. The results of a calculation of the energy surfaces in rotating nuclei by Cohen, Plasil and Swiatecki are discussed. Cranking procedure is analysed as a tool to investigate nucleonic orbits in a rotating nuclear potential. Some predictions concerning the possible onset of a superdeformed phase are given. The structure of nuclear rotation is examined in the presence of the short-range pairing forces that generate the superfluid correlations in the nucleus. Examples of the Bengtsson-Frauendorf plots (quasiparticle energies versus angular velocity of rotation) are given and discussed. The backbending phenomenon is analysed in terms of band crossing. The dependence of the crossing frequency on the pairing-force strength is discussed. Possibilities of the role of new components in the two-body force (quadrupole-pairing) are considered. Possibilities of the phase transition from superfluid to normal states in the nucleus are analysed. The role of the second (dynamic) moment of inertia I(2) in this analysis is discussed. In spherical weekly deformed nuclei (mostly oblate) angular momentum is aligned parallel to the nuclear symmetry axis. Rotation is of non collective origin in this case. Examples of the analysis of nuclear spectra in this case (exhibiting also the isomeric states called yrast (traps)) are given. Possible forms of the collective excitations superimposed on top of the high-spin states are discussed. In particular, the giant resonance excitations formed on top of the high-spin states are considered and their properties discussed

  6. Environmental accounting in Spain: structured review process and theoretical analysis

    Directory of Open Access Journals (Sweden)

    Fabricia Silva da Rosa

    2012-12-01

    Full Text Available One way to perceive and understand the level of development of environmental accounting is to study the main features of its publications. Thus, the purpose of this paper is to identify and analyze the profile of Spanish publications in accounting journals. To this end, 15 journals were selected and analyzed 74 articles in the period 2001 to 2010. The results show that the peak years of publication are 2001, 2003 and 2006, and authors with more articles in the sample are Moneva Abadía, Larrinaga González, Fernández Cuesta and Archel Domench. In terms of methodology, the works of review, case studies and content analysis, addressing standardization issues, fundamentals of environmental accounting, environmental sustainability indicators and reporting.

  7. Theoretical and experimental investigation of the nonlinear structural dynamics of Fast Breeder Reactor fuel elements

    International Nuclear Information System (INIS)

    Liebe, R.

    1978-04-01

    This study describes theoretical and experimental investigations of the dynamic deformation behavior of single and clustered fuel elements under local fault conditions in a Fast Breeder Reactor core. In particular an energetic molten-fuel-coolant-interaction (FCI) is assumed in one subassembly with corresponding pressure pulses, which may rupture the wrapper and load the adjacent fuel elements impulsively. Associated coherent structural deformation may exceed tolerable and damage the control rods. To attack the outlined coupled fluid-structure-interaction problem it is assumed, that the loading at the structures is known in space and time, and that there is no feedback from the deformation response. Then current FCI-knowledge and experience from underwater core model explosion tests is utilized to estimate upper limits of relevant pulse characteristics. As a first step the static carrying capacity of the rigid-plastic hexagonal wrapper tube is calculated using the methods of limit analysis. Then for a general dynamic simulation of the complete elastoplastic subassembly response the concept of a discrete nonlinear hinge is introduced. A corresponding physical lumped parameter hinge model is presented, and general equations of motion are derived using D'Alembert's principle. Application to the static and dynamic analysis of a single complete fuel element includes the semiempirical modelling of the fuel-pin bundle by a homogeneous compressible medium. Most important conclusions are concerning the capability of the theoretical models, the failure modes and threshold load levels of single as well as clustered SNR-300 fuel elements and the safety relevant finding, that only limited deformations are found in the first row around the incident element. This shows in agreement with explosion test results that the structured and closely spaced fuel elements constitute an effective, inherent barrier against extreme dynamic loadings. (orig.) [de

  8. Field theoretic approach to structure formation in an anisotropic medium

    International Nuclear Information System (INIS)

    Joy, Minu; Kuriakose, V.C.

    2003-01-01

    Considering a real scalar field distribution which is assumed to be locally anisotropic and coupled to a Bianchi type-I background spacetime, the energy density and pressure associated with the anisotropic matter field distribution are evaluated. The vanishing of the expectation values of the nondiagonal components of T μν allows us to treat the scalar field in complete analogy with the distribution of fluid. The primeval density perturbations produced by the vacuum fluctuations of the scalar field are considered and the Jeans criterion for structure formation is obtained. The metric and matter field perturbations are considered and it is found that for the present anisotropic case the perturbations of the pressure in the radial and tangential directions are different. The Jeans instability is discussed and the Jeans wave number for the present case is evaluated. It is found that for the anisotropic case the Jeans length depends on the velocity of the fluctuations in the radial and transverse directions and thus on the direction of propagation of the perturbations

  9. Theoretical aspects of electronic structure of high Tc superconductors

    International Nuclear Information System (INIS)

    Gupta, R.P.

    1990-01-01

    Although the mechanism responsible for the high T c superconductivity is still unknown, it is nevertheless clear that superconductivity in hole doped materials depends sensitively on the number of holes, C h , per CuO 2 plane. A correlation between C h and T c has been established. In this paper we present several examples of the critical dependence of the charge transfer and thus the value of C h on the cristallographic characteristics. For example, our electronic structure investigations of YBa 2 Cu 3 O 6.5 using several configurations of the oxygen atoms on the chains show that the order-disorder phenomena of the oxygen atoms play a crucial role on the value of C h and T c . We have also studied the variation of the charge transfer and C h as a function of hydrostatic pressure for several cuprates: La 1.85 Sr 0.15 CuO 4 (ΔT c /Δp ∼ 0.3 - 0.4 K/kbar); YBa 2 Cu 4 O 8 (ΔT c /Δp ∼ 5.5 K/kbar). We show that the values of C h increase under pressure [fr

  10. Bank Portfolio Structure and Economic Absorption Theory of Economic Development: A Theoretical Proposition

    Directory of Open Access Journals (Sweden)

    Uduak B. UBOM

    2016-11-01

    Full Text Available The focus of this article was on theoretical proposition of Bank Portfolio Structure and Economic Absorption Theory of economic development. Specifically, the work sought to establish the basis of bank portfolio rigidity and to identify the causes of economic absorption problems and their implications on economic development. The theoretical and conceptual research designs were used. Existing literatures were reviewed using archival retrieval approach, library search and internet exploration. The information obtained was judgmentally, logically and qualitatively analyzed. It was discovered among others, that, bank portfolio rigidity stems from regulatory policy defects using inconsistent monetary policy tools such as high liquidity ratio and cash ratio, etc. and compelling the banks to adhere to the regulatory requirement, as well as lack of adequate and quality stock of infrastructure and technology as the basic causes of economic absorption problems. Above all, low level of economic absorption has been discovered to hinder effective contributions of banks to economic development. Following from above, it was therefore recommended that regulatory tools used by Central Banks should be aligned with the development needs of the economy and the direction of governments. The monetary policy tools such as liquidity and cash ratios should also be moderated and stabilized for stable bank portfolio performance as well as aggressive improvement in the stock and quality of infrastructure and technology within an economy. With the new theory, it is expected that policy formulations and adjustments concerning bank portfolio structure and management would be designed with adequate flexibility and focus on long term loans and investments coupled with improved stock and quality of infrastructure to enhance economic development. This theory therefore provides another frontier of research on bank portfolio structure and contributions to economic development.

  11. Surface Chloride Levels in Colorado Structural Concrete

    Science.gov (United States)

    2018-01-01

    This project focused on the chloride-induced corrosion of reinforcing steel in structural concrete. The primary goal of this project is to analyze the surface chloride concentration level of the concrete bridge decks throughout Colorado. The study in...

  12. Theoretical investigation of the electronic structure of a substituted nickel phthalocyanine

    Energy Technology Data Exchange (ETDEWEB)

    Kaur, Prabhjot, E-mail: prabhphysics@gmail.com; Sachdeva, Ritika [Department of Physics, Panjab University Chandigarh-160014, Chandigarh (India); Singh, Sukhwinder [Department of Physics, Govt. College for Girls, Ludhiana-141008, Ludhiana (India)

    2016-05-23

    The optimized geometry and electronic structure of an organic compound nickel phthalocyanine tetrasulfonic acid tetra sodium salt have been investigated using density functional theory. We have also optimized the structure of nickel phthalocyanine tetrasulfonic acid tetra sodium salt in dimethyl sulfoxide to study effects of solvent on the electronic structure and transitions. Experimentally, the electronic transitions have been studied using UV-VIS spectroscopic technique. It is observed that the electronic transitions obtained from the theoretical studies generally agree with the experiment.

  13. Theoretical predictor for candidate structure assignment from IMS data of biomolecule-related conformational space.

    Science.gov (United States)

    Schenk, Emily R; Nau, Frederic; Fernandez-Lima, Francisco

    2015-06-01

    The ability to correlate experimental ion mobility data with candidate structures from theoretical modeling provides a powerful analytical and structural tool for the characterization of biomolecules. In the present paper, a theoretical workflow is described to generate and assign candidate structures for experimental trapped ion mobility and H/D exchange (HDX-TIMS-MS) data following molecular dynamics simulations and statistical filtering. The applicability of the theoretical predictor is illustrated for a peptide and protein example with multiple conformations and kinetic intermediates. The described methodology yields a low computational cost and a simple workflow by incorporating statistical filtering and molecular dynamics simulations. The workflow can be adapted to different IMS scenarios and CCS calculators for a more accurate description of the IMS experimental conditions. For the case of the HDX-TIMS-MS experiments, molecular dynamics in the "TIMS box" accounts for a better sampling of the molecular intermediates and local energy minima.

  14. 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.

  15. Theoretical Neuroanatomy:Analyzing the Structure, Dynamics,and Function of Neuronal Networks

    Science.gov (United States)

    Seth, Anil K.; Edelman, Gerald M.

    The mammalian brain is an extraordinary object: its networks give rise to our conscious experiences as well as to the generation of adaptive behavior for the organism within its environment. Progress in understanding the structure, dynamics and function of the brain faces many challenges. Biological neural networks change over time, their detailed structure is difficult to elucidate, and they are highly heterogeneous both in their neuronal units and synaptic connections. In facing these challenges, graph-theoretic and information-theoretic approaches have yielded a number of useful insights and promise many more.

  16. Theoretical Investigation on the Molecular Structure, Vibrational and NMR Spectra of N, N, 4-Tri chlorobenzenesulfonamide

    International Nuclear Information System (INIS)

    Cinar, M.

    2008-01-01

    In the present study, the structural properties of N,N,4-Tri chlorobenzenesulfonamide have been studied extensively using Density Functional Theory (DFT) employing B3LYP exchange correlation. The geometry of the molecule was fully optimized, vibrational spectrum was calculated and fundamental vibrations were assigned based on the scaled theoretical wavenumbers. The 1 H and 13 C nuclear magnetic resonance (NMR) chemical shifts of the compound were calculated using the Gauge-Invariant Atomic Orbital (GIAO) method. To investigate the basis set effects, calculations were performed at the 6-31G(d,p), 6-311G(d,p), 6-31++G(d,p) and 6-311++G(d,p) levels. Finally, geometric parameters, vibrational bands and isotropic chemical shifts were compared with available experimental data of compound. The fully optimized geometry of the molecule was found to be consistent with the X-ray crystal structure. The observed and calculated frequencies and chemical shifts were found to be in very good agreement. The computed results appear that the basis set has slight effect on the molecular geometry of N,N,4-Tri chlorobenzenesulfonamide

  17. Theoretical Methods of Domain Structures in Ultrathin Ferroelectric Films: A Review

    Directory of Open Access Journals (Sweden)

    Jianyi Liu

    2014-09-01

    Full Text Available This review covers methods and recent developments of the theoretical study of domain structures in ultrathin ferroelectric films. The review begins with an introduction to some basic concepts and theories (e.g., polarization and its modern theory, ferroelectric phase transition, domain formation, and finite size effects, etc. that are relevant to the study of domain structures in ultrathin ferroelectric films. Basic techniques and recent progress of a variety of important approaches for domain structure simulation, including first-principles calculation, molecular dynamics, Monte Carlo simulation, effective Hamiltonian approach and phase field modeling, as well as multiscale simulation are then elaborated. For each approach, its important features and relative merits over other approaches for modeling domain structures in ultrathin ferroelectric films are discussed. Finally, we review recent theoretical studies on some important issues of domain structures in ultrathin ferroelectric films, with an emphasis on the effects of interfacial electrostatics, boundary conditions and external loads.

  18. Theoretical studies of the electronic structure of the ions KCs+ and RbCs+

    International Nuclear Information System (INIS)

    Abdul Al, Saleh Nabhan

    2000-01-01

    Author.the theoretical investigation of the electronic structure of the molecular ions KCs + and RbCs + , by using ab initio calculation, is being considered. Some of the approximation methods may form a theoretical model; with which many physical properties of molecular systems can be explored by once a mathematical procedure has been implanted through a computer program. This theoretical structure is referred to as ab initio electronic structure. The Hamiltonian for a multi-electron system cannot be separated into one-electron parts without making the independent electron approximation. The one-electron molecular wave function is referred to as molecular orbital (MO). The MOs may be expressed as linear combinations of atomic orbitals. Making the Born-Oppenheimer approximation, we seek to solve for the electronic eigenfunctions and eigenvalues with the nuclei fixed at various separation distances. A rigorous variational calculation on a system involves the following steps: write down the Hamiltonian operator for the system; Select some mathematical functional form ψ as the trial wave function. This form should have variable parameters (we take ψto be made up of Slater determinants containing molecular-spin orbitals); Minimize the average value of the energy (E) with respect to variations in the parameters. We describe an approach in the ab initio calculations, called the self-consistent field (SCF) method. The Hartree-Fock equation is obtained by requiring E to be stationary with respect to variations in ψ. The best MOs are eigenfunctions of the Fock operator. The instantaneous part of the interaction that SCF neglects is referred to as electron correlation. One general technique, for including the effects of correlation, is called configuration interaction (CI). Moeller-Plesset perturbation theory is an alternative approach to the correlation problem. The calculation has been performed for the two molecular ions, through the CI PSI (Configuration Interaction

  19. Atomic structure of a peptide coated gold nanocluster identified using theoretical and experimental studies

    Science.gov (United States)

    Wang, Hui; Li, Xu; Gao, Liang; Zhai, Jiao; Liu, Ru; Gao, Xueyun; Wang, Dongqi; Zhao, Lina

    2016-06-01

    Peptide coated gold nanoclusters (AuNCs) have a precise molecular formula and atomic structure, which are critical for their unique applications in targeting specific proteins either for protein analysis or drug design. To date, a study of the crystal structure of peptide coated AuNCs is absent primarily due to the difficulty of obtaining their crystalline phases in an experiment. Here we study a typical peptide coated AuNC (Au24Peptide8, Peptide = H2N-CCYKKKKQAGDV-COOH, Anal. Chem., 2015, 87, 2546) to figure out its atomic structure and electronic structure using a theoretical method for the first time. In this work, we identify the explicit configuration of the essential structure of Au24Peptide8, Au24(Cys-Cys)8, using density functional theory (DFT) computations and optical spectroscopic experiments, where Cys denotes cysteine without H bonded to S. As the first multidentate ligand binding AuNC, Au24(Cys-Cys)8 is characterized as a distorted Au13 core with Oh symmetry covered by two Au(Cys-Cys) and three Au3(Cys-Cys)2 staple motifs in its atomic structure. The most stable configuration of Au24(Cys-Cys)8 is confirmed by comparing its UV-vis absorption spectrum from time-dependent density-functional theory (TDDFT) calculations with optical absorption measurements, and these results are consistent with each other. Furthermore, we carry out frontier molecular orbital (FMO) calculations to elucidate that the electronic structure of Au24(Cys-Cys)8 is different from that of Au24(SR)20 as they have a different Au/S ratio, where SR represents alkylthiolate. Importantly, the different ligand coatings, Cys-Cys and SR, in Au24(Cys-Cys)8 and Au24(SR)20 cause the different Au/S ratios in the coated Au24. The reason is that the Au/S ratio is crucial in determining the size of the Au core of the ligand protected AuNC, and the size of the Au core corresponds to a specific electronic structure. By the adjustment of ligand coatings from alkylthiolate to peptide, the Au/S ratio

  20. Theoretical investigation of the hyper-Raman scattering in hexagonal semiconductors under two-photon excitation near resonance with the An=2 exciton level

    Science.gov (United States)

    Semenova, L. E.

    2018-04-01

    The hyper-Raman scattering of light by LO-phonons under two-photon excitation near resonance with the An=2 exciton level in the wurtzite semiconductors A2B6 was theoretically investigated, taking into account the influence of the complex structure of the top valence band.

  1. THE THEORETICAL AND METHODICAL APPROACH TO AN ASSESSMENT OF A LEVEL OF DEVELOPMENT OF THE ENTERPRISE IN CONDITIONS OF GLOBALIZATION

    Directory of Open Access Journals (Sweden)

    Tatiana Shved

    2016-11-01

    Full Text Available The subject of this article is theoretical, methodical and practical aspects of enterprise development in conditions of globalization. The purpose of this research is to provide theoretical and methodical approach to an assessment of a level of development of the enterprise, which is based on the relationship between the factors and influence, illustrating the effect of the internal and external environment of enterprises functioning, and indicates the level of development of the enterprise. Methodology. Theoretical basis of the study was the examination and rethinking of the main achievements of world and domestic science on the development of enterprises. To achieve the objectives of the research following methods were used: systemic and structural analysis for the formation of methodical approaches to the selection of the factors, influencing the development of enterprises; abstract and logical – for the formulation of conclusions and proposals; the method of valuation and expert assessments to the implementation of the proposed theoretical and methodical approach to an assessment of a level of development of the enterprise in conditions of globalization. Results of the research is the proposed theoretical and methodical to an assessment of a level of development of the enterprise in conditions of globalization, which is associated with the idea of development of the enterprise as a system with inputs–factors, influencing on the development , and outputs – indicators of the level of enterprise development within these factors. So, the chosen factors – resources, financial-economic activity, innovation and investment activities, competition, government influence, and foreign trade. Indicators that express these factors, are capital productivity, labour productivity, material efficiency within the first factor; the profitability of the activity, the coefficient of current assets, the total liquidity coefficient, financial stability

  2. Analysis of theoretical security level of PDF Encryption mechanism based on X.509 certificates

    Directory of Open Access Journals (Sweden)

    Joanna Dmitruk

    2017-12-01

    Full Text Available PDF Encryption is a content security mechanism developed and used by Adobe in their products. In this paper, we have checked a theoretical security level of a variant that uses public key infrastructure and X.509 certificates. We have described a basis of this mechanism and we have performed a simple security analysis. Then, we have showed possible tweaks and security improvements. At the end, we have given some recommendations that can improve security of a content secured with PDF Encryption based on X.509 certificates. Keywords: DRM, cryptography, security level, PDF Encryption, Adobe, X.509

  3. First-Year Biology Students' Understandings of Meiosis: An Investigation Using a Structural Theoretical Framework

    Science.gov (United States)

    Quinn, Frances; Pegg, John; Panizzon, Debra

    2009-01-01

    Meiosis is a biological concept that is both complex and important for students to learn. This study aims to explore first-year biology students' explanations of the process of meiosis, using an explicit theoretical framework provided by the Structure of the Observed Learning Outcome (SOLO) model. The research was based on responses of 334…

  4. Determination of dimensions and theoretical evaluation of the performance of electron accelerator structures

    International Nuclear Information System (INIS)

    Fuhrmann, C.; Setrao, V.A.

    1987-03-01

    A method to calculate the dimensions of a constant gradient disk-loaded structure of a linear accelerator is presented. The method is based on a description of the RF power flux along the structure axis and involves a particular dispersion that includes details of the iris geometry. The dimensions of the v p = c structure and of the buncher section of the CURUMIM linear accelerator, have been determined as an application of the above method. The theoretical performance of the accelerating structure has been evaluated for electron pulse widths ranging from 10 ns to 2 μs and for peak currents up to 10 A. (author) [pt

  5. Configurations and level structure of 219Rn

    International Nuclear Information System (INIS)

    Sheline, R.K.; Liang, C.F.; Paris, P.

    1998-01-01

    The level structure of 219 Rn has been studied using the alpha decay of 223 Ra and coincident gamma rays. While only modest changes are required in the level structure, and only above 342.8 keV, severe changes are required throughout the level scheme in the spin assigments. These changes allow the assignment of two sets of anomalous bands with K=5/2 ± and K=3/2 ± . The K=5/2 ± bands have configurations intermediate between the reflection asymmetric configuration and the g 9/2 shell model configuration, while the K=3/2 ± bands have configurations intermediate between the mixed reflection asymmetric configuration and the i 11/2 shell model configuration. Comparison of the systematics of 219 Rn with neighboring isotones, isobars, and isotopes shows clearly the collapse of the quadrupole-octupole-type configurations into the less degenerate shell model configurations. copyright 1998 The American Physical Society

  6. Characterization of the Valence and Conduction Band Levels of n = 1 2D Perovskites: A Combined Experimental and Theoretical Investigation

    KAUST Repository

    Silver, Scott; Yin, Jun; Li, Hong; Bredas, Jean-Luc; Kahn, Antoine

    2018-01-01

    This study presents a combined experimental and theoretical study of the electronic structure of two 2D metal halide perovskite films. Ultraviolet and inverse photoemission spectroscopies are performed on solution-processed thin films of the n = 1

  7. Experimental and theoretical investigations of structural and optical properties of CIGS thin films

    Energy Technology Data Exchange (ETDEWEB)

    Chandramohan, M., E-mail: chandramohan59@yahoo.co.in [Department of Physics, Park college of Engineering and Tecknology, Coimbatore-641 659 (India); Velumani, S., E-mail: vels64@yahoo.com [Centro de Investigacion y de Estudios Avanzados del I.P.N.(CINVESTAV), Av. Instituto Politecnico Nacional 2508 Col. San Pedro Zacatenco 07360, Mexico D.F (Mexico); Venkatachalam, T., E-mail: atvenkatachalam@yahoo.com [Department of Physics, Coimbatore Institute of Technology, Coimbatore-14. India (India)

    2010-10-25

    Experimental and theoretical studies of the structural and optical properties of Copper Indium Gallium diSelenide thin films have been performed. Thin films of CIGS were deposited on glass substrates by chemical bath deposition. From the XRD results of the films, it is found that the films are of chalcopyrite type structure. The lattice parameter were determined as a = 5.72 A and c = 11.462 A. The optical properties of the thin films were carried out with the help of spectrophotometer. First principles density functional theory calculations of the band structure, density of states and effective masses of electrons and holes of the CIGS crystals have been done by computer simulations. The experimental data and theoretically calculated data have demonstrated good agreement.

  8. Electrochemistry and bioelectrochemistry towards the single-molecule level: Theoretical notions and systems

    DEFF Research Database (Denmark)

    Zhang, Jingdong; Chi, Qijin; Albrecht, Tim

    2005-01-01

    Surface structures controlled at the nanometer and single-molecule levels, with functions crucially determined by interfacial electron transfer (ET) are broadly reported in recent years, with different kinds of electrochemically controlled nanoscale/single molecule systems. One is the broad class...

  9. 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)

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

    Science.gov (United States)

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

    2011-08-01

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

  11. Experimental and theoretical evidence for the chaotic dynamics of complex structures

    International Nuclear Information System (INIS)

    Agop, M; Dimitriu, D G; Poll, E; Niculescu, O; Radu, V

    2013-01-01

    This paper presents the experimental results on the formation, dynamics and evolution towards chaos of complex space charge structures that emerge in front of a positively biased electrode immersed in a quiescent plasma. In certain experimental conditions, we managed to obtain the so-called multiple double layers (MDLs) with non-concentric configuration. Our experiments show that the interactions between each MDL's constituent entities are held responsible for the complex dynamics and eventually for its transition to chaos through cascades of spatio-temporal sub-harmonic bifurcations. Further, we build a theoretical model based on the fractal approximation (scale relativity theory) in order to reproduce the experimental results (plasma self-structuring and scenario of evolution to chaos). Comparing the experimental results with the theoretical ones, we observe a good correlation between them. (paper)

  12. Theoretical prediction of the structural properties of uranium chalcogenides under high pressure

    Science.gov (United States)

    Kapoor, Shilpa; Yaduvanshi, Namrata; Singh, Sadhna

    2018-05-01

    Uranium chalcogenides crystallize in rock salt structure at normal condition and transform to Cesium Chloride structure at high pressure. We have investigated the transition pressure and volume drop of USe and UTe using three body potential model (TBIP). Present model includes long range Columbic, three body interaction forces and short range overlap forces operative up to next nearest neighbors. We have reported the phase transition pressure, relative volume collapses, the thermo physical properties such as molecular force constant (f), infrared absorption frequency (v0), Debye temperature (θD) and Gruneisen parameter (γ) of present chalcogenides and found that our results in general good agreement with experimental and other theoretical data.

  13. A theoretical probe of high-valence uranium and transuranium silylamides: Structural and redox properties

    Science.gov (United States)

    Zhong, Yu-Xi; Guo, Yuan-Ru; Pan, Qing-Jiang

    2016-02-01

    Relativistic density functional theory was used to explore the structural and redox properties of 18 prototypical actinyl silylamides including a variation of metals (U, Np and Pu), metal oxidation states (VI and V) and equatorial ligands. A theoretical approach associated with implicit solvation and spin-orbit/multiplet corrections was proved to be reliable. A marked shift of reduction potentials of actinyl silylamides caused by changes of equatorial coordination ligands and implicit solvation was elucidated by analyses of electronic structures and single-electron reduction mechanism.

  14. Theoretical investigation on structural and electronic properties of PdO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Viswanathan, E.; Sundareswari, M., E-mail: sund-uday@yahoo.co.in, E-mail: sundare65@gmail.com; Jayalakshmi, D. S.; Manjula, M. [Department of Physics, Sathyabama University, Jeppiaar Nagar, OMR, Chennai-600119 (India)

    2015-06-24

    Theoretical studies on rutile type Palladium Dioxide were carried out with the aim of analyzing structural and electronic properties at ambient condition using the first principle calculation based on density functional theory. Within the framework of density functional theory, we used full potential linearized augmented plane wave method(FP-LAPW) in Wien 2k code. The exchange and correlation effect is treated with generalized gradient approximation (GGA) using the Perdew, Burke and Eruzeroff form. The charge density plots, density of states and band structure are plotted and discussed.

  15. Theoretical analysis, infrared and structural investigations of energy dissipation in metals under cyclic loading

    International Nuclear Information System (INIS)

    Plekhov, O.A.; Saintier, N.; Palin-Luc, T.; Uvarov, S.V.; Naimark, O.B.

    2007-01-01

    The infrared and structural investigations of energy dissipation processes in metals subjected to cyclic loading have given impetus to the development of a new thermodynamic model with the capability of describing the energy balance under plastic deformation. The model is based on the statistical description of the mesodefect ensemble evolution and its influence on the dissipation ability of the material. Constitutive equations have been formulated for plastic and structural strains, which allow us to describe the stored and dissipated parts of energy under plastic flow. Numerical results indicate that theoretical predictions are in good agreement with the experimentally observed temperature data

  16. Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Pinto, Rui M., E-mail: ruipinto@fct.unl.pt [CFA, Centro de Fisica Atomica, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Dias, Antonio A.; Costa, Maria L. [CFA, Centro de Fisica Atomica, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)

    2011-03-18

    Graphical abstract: Gas-phase UV photoelectron spectrum of the thermal decomposition of 5-aminotetrazole (5ATZ), obtained at 245 {sup o}C, and mechanism underlying the thermal dissociation of 2H-5ATZ. Research highlights: {yields} Electronic structure of 5ATZ studied by photoelectron spectroscopy. {yields} Gas-phase 5-ATZ exists mainly as the 2H-tautomer. {yields} Thermal decomposition of 5ATZ gives N{sub 2}, NH{sub 2}CN, HN{sub 3} and HCN, at 245 {sup o}C. {yields} HCN can be originated from a carbene intermediate. - Abstract: The electronic properties and thermal decomposition of 5-aminotetrazole (5ATZ) are investigated using UV photoelectron spectroscopy (UVPES) and theoretical calculations. Simulated spectra of both 1H- and 2H-5ATZ, based on electron propagator methods, are produced in order to study the relative gas-phase tautomer population. The thermal decomposition results are rationalized in terms of intrinsic reaction coordinate (IRC) calculations. 5ATZ yields a HOMO ionization energy of 9.44 {+-} 0.04 eV and the gas-phase 5ATZ assumes mainly the 2H-form. The thermal decomposition of 5ATZ leads to the formation of N{sub 2}, HN{sub 3} and NH{sub 2}CN as the primary products, and HCN from the decomposition of a intermediate CH{sub 3}N{sub 3} compound. The reaction barriers for the formation of HN{sub 3} and N{sub 2} from 2H-5ATZ are predicted to be {approx}228 and {approx}150 kJ/mol, at the G2(MP2) level, respectively. The formation of HCN and HNNH from the thermal decomposition of a CH{sub 3}N{sub 3} carbene intermediate is also investigated.

  17. On the road to metallic nanoparticles by rational design: bridging the gap between atomic-level theoretical modeling and reality by total scattering experiments

    Science.gov (United States)

    Prasai, Binay; Wilson, A. R.; Wiley, B. J.; Ren, Y.; Petkov, Valeri

    2015-10-01

    The extent to which current theoretical modeling alone can reveal real-world metallic nanoparticles (NPs) at the atomic level was scrutinized and demonstrated to be insufficient and how it can be improved by using a pragmatic approach involving straightforward experiments is shown. In particular, 4 to 6 nm in size silica supported Au100-xPdx (x = 30, 46 and 58) explored for catalytic applications is characterized structurally by total scattering experiments including high-energy synchrotron X-ray diffraction (XRD) coupled to atomic pair distribution function (PDF) analysis. Atomic-level models for the NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modeling Sutton-Chen (SC) method. Models are matched against independent experimental data and are demonstrated to be inaccurate unless their theoretical foundation, i.e. the SC method, is supplemented with basic yet crucial information on the length and strength of metal-to-metal bonds and, when necessary, structural disorder in the actual NPs studied. An atomic PDF-based approach for accessing such information and implementing it in theoretical modeling is put forward. For completeness, the approach is concisely demonstrated on 15 nm in size water-dispersed Au particles explored for bio-medical applications and 16 nm in size hexane-dispersed Fe48Pd52 particles explored for magnetic applications as well. It is argued that when ``tuned up'' against experiments relevant to metals and alloys confined to nanoscale dimensions, such as total scattering coupled to atomic PDF analysis, rather than by mere intuition and/or against data for the respective solids, atomic-level theoretical modeling can provide a sound understanding of the synthesis-structure-property relationships in real-world metallic NPs. Ultimately this can help advance nanoscience and technology a step closer to producing metallic NPs by rational design.The extent to which current theoretical modeling alone can

  18. Distraction sneakers decrease the expected level of aggression within groups: a game-theoretic model.

    Science.gov (United States)

    Dubois, Frédérique; Giraldeau, Luc-Alain; Hamilton, Ian M; Grant, James W A; Lefebvre, Louis

    2004-08-01

    Hawk-dove games have been extensively used to predict the conditions under which group-living animals should defend their resources against potential usurpers. Typically, game-theoretic models on aggression consider that resource defense may entail energetic and injury costs. However, intruders may also take advantage of owners who are busy fighting to sneak access to unguarded resources, imposing thereby an additional cost on the use of the escalated hawk strategy. In this article we modify the two-strategy hawk-dove game into a three-strategy hawk-dove-sneaker game that incorporates a distraction-sneaking tactic, allowing us to explore its consequences on the expected level of aggression within groups. Our model predicts a lower proportion of hawks and hence lower frequencies of aggressive interactions within groups than do previous two-strategy hawk-dove games. The extent to which distraction sneakers decrease the frequency of aggression within groups, however, depends on whether they search only for opportunities to join resources uncovered by other group members or for both unchallenged resources and opportunities to usurp.

  19. The level structure of 114Cd

    International Nuclear Information System (INIS)

    Mheemeed, Ahmad.

    1981-10-01

    The work presented in this thesis is aimed at the investigation of the level structure of 114 Cd up to an excitation energy of 3.6 MeV. Gamma radiation following thermal neutron capture in 113 Cd in the energy region from 50 keV to 2.2 MeV has been measured by means of the three curved - crystal γ-ray spectrometers, GAMS 1 and GAMS 2/3 at the I.L.L. reactor. Furthermore internal conversion electrons have been measured with the electron spectrometer BILL installed at the I.L.L. Several targets were prepared by the evaporation or sedimentation technique in order to measure the electrons in the energy region from 40 keV to 8.5 MeV. Multipolarities for a large number of transitions were determined. Primary γ-ray following average resonance neutron capture at Esub(n)=2 keV and 24 keV were recorded at the Brookhaven National Laboratory resulting in a complete set of levels with Isup(π) +- up to 3 MeV excitation energy. Combining these results a level scheme up to 3.6 MeV has been constructed [fr

  20. Experimental and theoretical studies on the structural, spectroscopic and hydrogen bonding on 4-nitro-n-(2,4-dinitrophenyl) benzenamine

    Science.gov (United States)

    Subhapriya, G.; Kalyanaraman, S.; Jeyachandran, M.; Ragavendran, V.; Krishnakumar, V.

    2018-04-01

    Synthesized 4-nitro-N-(2,4-dinitrophenyl) benzenamine (NDPBA) molecule was confirmed applying the tool of NMR. Theoretical prediction addressed the NMR chemical shifts and correlated well with the experimental data. The molecule subjected to theoretical DFT at 6-311++G** level unraveled the spectroscopic and structural properties of the NDPBA molecule. Moreover the structural features proved the occurrence of intramolecular Nsbnd H· · O hydrogen bonding in the molecule which was further confirmed with the help of Frontier molecular orbital analysis. Vibrational spectroscopic characterization through FT-IR and Raman experimentally and theoretically gave an account for the vibrational properties. An illustration of the topology of the molecule theoretically helped also in finding the hydrogen bonding energy.

  1. Online channel operation mode: Game theoretical analysis from the supply chain power structure

    Directory of Open Access Journals (Sweden)

    Song Huang

    2015-11-01

    Full Text Available Purpose: Dual-channels have been widely used in practice, and the pricing decisions and the online channel operation mode choice have been the core problems in dual-channel supply chain management. This paper focuses on the online channel operation mode choice from the supply chain power structures based on game theoretical analysis. Design/methodology/approach: This paper utilizes three kinds of game theoretical models to analyze the impact of supply chain power structures on the optimal pricing and online channel operation mode choice. Findings: Results derived in this paper indicate that when the self-price elasticity is large, the power structures have no direct impact on the decisions. However, when the self-price elasticity is small and customers’ preference for the online channel is low, then in the MS market, it is better for the retailer to operate the online channel, while in the RS market or in the VN market, it is better for the manufacturer to operate the online channel. Research limitations/implications: In this paper, we do not consider stochastic demand and asymmetric information, which may not well suit the reality. Originality/value: This paper provides a different perspective to analyze the impact of supply chain power structures on the pricing decisions and online channel operation mode choice. The comparison of these two online channel operation modes in this paper is also a unique point.

  2. Theoretical Investigation of Subwavelength Gratings and Vertical Cavity Lasers Employing Grating Structures

    DEFF Research Database (Denmark)

    Taghizadeh, Alireza

    This thesis deals with theoretical investigations of a newly proposed grating structure, referred to as hybrid grating (HG) as well as vertical cavity lasers based on the grating reflectors. The HG consists of a near-subwavelength grating layer and an unpatterned high-refractive-index cap layer...... directions, which is analogous to electronic quantum wells in conduction or valence bands. Several interesting configurations of heterostructures have been investigated and their potential in fundamental physics study and applications are discussed. For numerical and theoretical studies, a three...... feasibility than the HCG-based ones. Furthermore, the concept of cavity dispersion in vertical cavities is introduced and its importance in the modal properties is numerically investigated. The dispersion curvature of a cavity mode is interpreted as the effective photon mass of the cavity mode. In a vertical...

  3. Theoretical and Empirical Review of Asset Pricing Models: A Structural Synthesis

    Directory of Open Access Journals (Sweden)

    Saban Celik

    2012-01-01

    Full Text Available The purpose of this paper is to give a comprehensive theoretical review devoted to asset pricing models by emphasizing static and dynamic versions in the line with their empirical investigations. A considerable amount of financial economics literature devoted to the concept of asset pricing and their implications. The main task of asset pricing model can be seen as the way to evaluate the present value of the pay offs or cash flows discounted for risk and time lags. The difficulty coming from discounting process is that the relevant factors that affect the pay offs vary through the time whereas the theoretical framework is still useful to incorporate the changing factors into an asset pricing models. This paper fills the gap in literature by giving a comprehensive review of the models and evaluating the historical stream of empirical investigations in the form of structural empirical review.

  4. Theoretical and experimental investigation of atomic radiative lifetimes and hyperfine structures

    International Nuclear Information System (INIS)

    Joensson, Per.

    1992-01-01

    Atomic radiative lifetimes and hyperfine structures as well as other properties, such as total energy and specific mass shift, have been studied theoretically and experimentally. Computer programs to calculate hyperfine structure constants from non-relativistic multiconfiguration Hartree-Fock (MCHF) and relativistic multi-configuration Dirac-Fock (MCDF) wavefunctions have been written. Using these programs large-scale calculations of hyperfine structures in lithium and sodium have been performed. It is shown, that the MCHF method is able to predict hyperfine structures to an accuracy of a few per mille in lithium, whereas for the more complex hyperfine structures to an accuracy of a few per mille in lithium, whereas for the more complex sodium atom an accuracy of a few per cent is obtainable. For lithium convergence of the total energy, ionization energy, specific mass shift and hyperfine parameters has been studied with the MCHF method. Radiative lifetimes and hyperfine structures of excited states in sodium and silver have been experimentally determined using time-resolved laser spectroscopy. By recording the fluorescence light decay curves following VUV excitation, the radiative lifetimes and hyperfine structures of the 7p 2 P states in silver were measured. The delayed-coincidence technique has been used to make very accurate measurements of the radiative lifetimes and hyperfine structures of the lowest P states in sodium and silver

  5. Applications of structural and spectroscopic techniques to the experimental and theoretical study of new luminescent materials

    International Nuclear Information System (INIS)

    Navarro Ahumada, Gustavo Adolfo

    2001-01-01

    This thesis discusses the general problem of the radiation-matter interaction in the case of a family of crystals known as elpasolites, which belong to the spatial group FM3M(O 5 H ). These systems present complications, from a theoretical as well as experimental point of view. The study was carried out in stoichiometric elpasolite type systems, characterized by empirical formulas of the general type Cs2NaLnCl 6 where Ln is a lanthanide of the first series of internal transition with electronic configurations for the trivalent state (Ln +3 ) of the form ∫ 1 → ∫ 13 . An analysis of the atomic spectra for these gaseous phase ions shows a diversity of permitted states, due to relativistic and non relativistic effects. Systems with positive trivalent lanthanide ions of the form Dy 3+ (∫ 9 ), Ho 3+ (∫ 10 ) y Er 3+ (∫ 11 ) have been selected at the level of the stoichiometric elpasolites and are characterized by complex energetic spectra. A careful experimental study of the emission states suggests that the elpasolite of Er 3+ is interesting, and its study is very relevant. The assignments and identifications of the peaks, during absorption as well as during emission, are more precise for the configuration Er 3+ , and careful studies show that fluorescence between terminal states with the rule of selection for the total orbital angular momentum:ΔJ = 6 is observed for this system. A declining cascade that can reasonably explain the unsuspected related spectral intensity, in the order of 10-9, is presented and suggested although a value was predicted for the electric dipolar force of lesser than 4 orders of magnitude what was observed. This problem is discussed and a mechanism is proposed for spectral intensities associated with two emissions characterized by ΔJ = 4 (electric hexadecapole) and ΔJ = 2 (electric cuadrupole). The laboratory tests made, include synthesis by solid state reactions of Dy 3+ and Ho 3+ , type elpasolites, structural characterization

  6. Theoretical isotopic fractionation between structural boron in carbonates and aqueous boric acid and borate ion

    Science.gov (United States)

    Balan, Etienne; Noireaux, Johanna; Mavromatis, Vasileios; Saldi, Giuseppe D.; Montouillout, Valérie; Blanchard, Marc; Pietrucci, Fabio; Gervais, Christel; Rustad, James R.; Schott, Jacques; Gaillardet, Jérôme

    2018-02-01

    The 11B/10B ratio in calcite and aragonite is an important proxy of oceanic water pH. However, the physico-chemical mechanisms underpinning this approach are still poorly known. In the present study, we theoretically determine the equilibrium isotopic fractionation properties of structural boron species in calcium carbonates, BO33-, BO2(OH)2- and B(OH)4- anions substituted for carbonate groups, as well as those of B(OH)4- and B(OH)3 species in vacuum. Significant variability of equilibrium isotopic fractionation properties is observed among these structural species which is related to their contrasted coordination state, Bsbnd O bond lengths and atomic-scale environment. The isotopic composition of structural boron does not only depend on its coordination number but also on its medium range environment, i.e. farther than its first coordination shell. The isotopic fractionation between aqueous species and their counterparts in vacuum are assessed using previous investigations based on similar quantum-mechanical modeling approaches. At 300 K, the equilibrium isotope composition of structural trigonal species is 7-15‰ lighter than that of aqueous boric acid molecules, whereas substituted tetrahedral borate ions are heavier than their aqueous counterparts by 10-13‰. Although significant uncertainties are known to affect the theoretical prediction of fractionation factors between solids and solutions, the usually assumed lack of isotopic fractionation during borate incorporation in carbonates is challenged by these theoretical results. The present theoretical equilibrium fractionation factors between structural boron and aqueous species differ from those inferred from experiments which may indicate that isotopic equilibrium, unlike chemical equilibrium, was not reached in most experiments. Further research into the isotopic fractionation processes at the interface between calcium carbonates and aqueous solution as well as long duration experiments aimed at

  7. Role of magnesium in ZnS structure: Experimental and theoretical investigation

    Directory of Open Access Journals (Sweden)

    M. Y. Shahid

    2016-02-01

    Full Text Available Wide band gap semiconductor materials are extending significant applications in electronics and optoelectronics industry. They are showing continued advancement in ultraviolet to infrared LEDs and laser diodes. Likewise the band gap tunability of ZnS with intentional impurities such as Mg and Mn are found useful for optoelectronic devices. Information from literature indicates slight blue shift in the band gap energy of ZnS by Mg doping but nevertheless, we report a reasonable red shift (3.48 eV/356 nm to 2.58 eV/480 nm in ZnS band gap energy in Mg-ZnS structure. Theoretical model based on first principle theory using local density approximation revealed consistent results on Mg-ZnS structure. Similarly, structural, morphological, optical and electrical properties of the as grown Mg-ZnS were studied by XRD, SEM, FTIR, EDS, UV-Vis Spectrophotometer and Hall measurement techniques.

  8. 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

  9. Theoretical and numerical investigations of sub-wavelength diffractive optical structures

    DEFF Research Database (Denmark)

    Dridi, Kim

    2000-01-01

    The work in this thesis concerns theoretical and numerical investigations of sub-wavelength diffractive optical structures, relying on advanced two-dimensional vectorial numerical models that have applications in Optics and Electromagnetics. Integrated Optics is predicted to play a major role......, such as in dielectric waveguides with gratings and periodic media or photonic crystal structures. The vectorial electromagnetic nature of light is therefore taken into account in the modeling of these diffractive structures. An electromagnetic vector-field model for optical components design based on the classical...... finite-difference time domain method and exact radiation integrals is implemented for the polarization where the electric field vector is perpendicular to the two dimentional plane of symmetry. The computational model solves the full vectorial time domain Maxwell equations with general sources...

  10. Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations

    Energy Technology Data Exchange (ETDEWEB)

    Bhaskaran-Nair, Kiran; Shelton, William A. [Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Valiev, Marat; Kowalski, Karol, E-mail: karol.kowalski@pnnl.gov [William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352 (United States); Deng, S. H. M.; Wang, Xue-Bin, E-mail: xuebin.wang@pnnl.gov [Physical Sciences Division, Pacific Northwest National Laboratory, K8-88, P.O. Box 999, Richland, Washington 99352 (United States)

    2015-12-14

    The photophysics of the Green Fluorescent Protein (GFP) chromophore is critically dependent on its local structure and on its environment. Despite extensive experimental and computational studies, there remain many open questions regarding the key fundamental variables that govern this process. One outstanding problem is the role of autoionization as a possible relaxation pathway of the excited state under different environmental conditions. This issue is considered in our work through combined experimental and theoretical studies of microsolvated clusters of the deprotonated p-hydroxybenzylidene-2,3-dimethylimidazolinone anion (HBDI{sup −}), an analog of the GFP chromophore. Through selective generation of microsolvated structures of predetermined size and subsequent analysis of experimental photoelectron spectra by high level ab initio methods, we are able to precisely identify the structure of the system, establish the accuracy of theoretical data, and provide reliable description of auto-ionization process as a function of hydrogen-bonding environment. Our study clearly illustrates the first few water molecules progressively stabilize the excited state of the chromophore anion against the autodetached neutral state, which should be an important trait for crystallographic water molecules in GFPs that has not been fully explored to date.

  11. Theoretical and practical program in the non-destructive testing by eddy currents - the first level

    International Nuclear Information System (INIS)

    Shaaban, H.I.; Addarwish, J.M.A.

    2014-11-01

    The testing using eddy currents is one of the non-destructive tests that use electromagnetic property as a basis for testing procedures, and there are many other ways to use this principle, including Remote Field Testing and the Magnetic Flux Leakage test. Eddy currents are electrical currents moving in a circular path, and took the name eddy of eddies that form when a liquid or gas is moving in a circular path because of objection obstacles to its track. They are generated in the material using a variable magnetic field. Non-destructive testing by eddy currents is a technique used for the detection of defects and interruptions in a material and it is a process that relies on the generation of small eddy currents in the material of the part to be examined, provided that this part is of an electrically conducting material. This technique and its scientific basis are explained in this book. Also the devices used in this technique and how to use these devices in details are explained. The book contains Twelve chapters: Introduction to non destructive testing - Engineering materials and its mechanical characteristics - Electrical and magnetic characteristics of engineering materials - Introduction to testing by eddy currents - Factors affecting eddy currents - Basis of electrical circuits used in eddy currents testing devices - Probes of eddy currents testing - Eddy currents testing devices (Theoretical) - Analysis of the examination results of testing by eddy currents: techniques and applications - Applications of testing by eddy currents - Eddy currents testing devices (Application) - Practical lessons for the first level in testing by eddy currents.

  12. Theoretical study of the structure and the reactivity of lanthanides and actinides complexes: Activation of small molecules

    International Nuclear Information System (INIS)

    Castro, Ludovic

    2012-01-01

    This PhD thesis presents a theoretical study of the structure and the reactivity of organometallic complexes of lanthanides and actinides at the DFT level. After a general introduction of the methods of theoretical chemistry used for the modelling of organometallic reactivity, a study of the participation of 5f electrons in uranium(IV) reactivity is presented. The results show that the large core ECP can be used safely in order to treat the actinide and so that 5f electrons can be treated implicitly. Then, the reactivity of uranium(III) complexes with CO 2 and other analogous molecules is studied via multiple examples from the literature. These studies show that the steric nature of the ligands is very important and controls the reactivity. This study is then extended to samarium(II) complex. Eventually, the reactivity of a hydride complex of cerium(III) with MeOSO 2 Me is investigated and theoretical results are compared with experimental observations. (author) [fr

  13. Participation of adolescents in the Family Health Strategy from the theoretical-methodological structure of an enabler to participation.

    Science.gov (United States)

    Vieira, Roberta Peixoto; Gomes, Sílvia Helena Pereira; Machado, Maria de Fátima Antero Sousa; Bezerra, Italla Maria Pinheiro; Machado, Caroline Antero

    2014-01-01

    to evaluate the participation of adolescents in the Family Health Strategy, from the theoretical-methodological structure of an enabler to participation. a quantitative study, conducted from December of 2010 to March of 2011, with 213 professionals in the FHS in the region of Cariri-Ceará-Brazil. Data were collected through a questionnaire and organized in SPSS 18.0. the level of normative participation becomes manifest beginning with the adolescent search for health services, motivated by disease (77.9%). Normative participation + independence appear when they seek prenatal care and family planning. Emancipatory participation was identified by the frequency of adolescents in group activities, in the schools, and a move in the direction of the level of transformative participation was observed. in this context, it is understood that there exists a need to stimulate the participatory process of the adolescents for a change in health promotion in this group.

  14. 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)

  15. Metamaterial-based theoretical description of light scattering by metallic nano-hole array structures

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Mahi R. [Department of Physics and Astronomy, University of Western Ontario, London N6A 3K7 (Canada); Najiminaini, Mohamadreza; Carson, Jeffrey J. L. [Lawson Health Research Institute, St. Joseph' s Health Care, 268 Grosvenor Street, London N6A 4V2 (Canada); Department of Medical Biophysics, University of Western Ontario, London N6A 3K7 (Canada); Balakrishnan, Shankar [Department of Physics and Astronomy, University of Western Ontario, London N6A 3K7 (Canada); Lawson Health Research Institute, St. Joseph' s Health Care, 268 Grosvenor Street, London N6A 4V2 (Canada); Department of Medical Biophysics, University of Western Ontario, London N6A 3K7 (Canada)

    2015-05-14

    We have experimentally and theoretically investigated the light-matter interaction in metallic nano-hole array structures. The scattering cross section spectrum was measured for three samples each having a unique nano-hole array radius and periodicity. Each measured spectrum had several peaks due to surface plasmon polaritons. The dispersion relation and the effective dielectric constant of the structure were calculated using transmission line theory and Bloch's theorem. Using the effective dielectric constant and the transfer matrix method, the surface plasmon polariton energies were calculated and found to be quantized. Using these quantized energies, a Hamiltonian for the surface plasmon polaritons was written in the second quantized form. Working with the Hamiltonian, a theory of scattering cross section was developed based on the quantum scattering theory and Green's function method. For both theory and experiment, the location of the surface plasmon polariton spectral peaks was dependant on the array periodicity and radii of the nano-holes. Good agreement was observed between the experimental and theoretical results. It is proposed that the newly developed theory can be used to facilitate optimization of nanosensors for medical and engineering applications.

  16. Representing general theoretical concepts in structural equation models: The role of composite variables

    Science.gov (United States)

    Grace, J.B.; Bollen, K.A.

    2008-01-01

    Structural equation modeling (SEM) holds the promise of providing natural scientists the capacity to evaluate complex multivariate hypotheses about ecological systems. Building on its predecessors, path analysis and factor analysis, SEM allows for the incorporation of both observed and unobserved (latent) variables into theoretically-based probabilistic models. In this paper we discuss the interface between theory and data in SEM and the use of an additional variable type, the composite. In simple terms, composite variables specify the influences of collections of other variables and can be helpful in modeling heterogeneous concepts of the sort commonly of interest to ecologists. While long recognized as a potentially important element of SEM, composite variables have received very limited use, in part because of a lack of theoretical consideration, but also because of difficulties that arise in parameter estimation when using conventional solution procedures. In this paper we present a framework for discussing composites and demonstrate how the use of partially-reduced-form models can help to overcome some of the parameter estimation and evaluation problems associated with models containing composites. Diagnostic procedures for evaluating the most appropriate and effective use of composites are illustrated with an example from the ecological literature. It is argued that an ability to incorporate composite variables into structural equation models may be particularly valuable in the study of natural systems, where concepts are frequently multifaceted and the influence of suites of variables are often of interest. ?? Springer Science+Business Media, LLC 2007.

  17. Structural adjustment programmes on the African continent : the theoretical foundations of IMF/World Bank reform policies

    NARCIS (Netherlands)

    Meilink, H.A.

    2003-01-01

    Since the early 1980s the majority of countries in sub-Saharan Africa embarked on the implementation of IMF/World Bank designed 'structural adjustment programmes' (SAPs). This paper examines the theoretical underpinnings of the SAPs. It shows that IMF policies are based on a theoretical framework

  18. Teoretski pogled na razvojne strukture slovenskega podeželja = Theoretical view on the development structures of Slovenian rural space

    Directory of Open Access Journals (Sweden)

    Marijan M. Klemenčič

    2006-01-01

    Full Text Available Theoretical concepts and research problems of contemporary rural space are presented in the first part of the article, following with the attempt of defining the crucial factors of development and basic structures of Slovenian rural space after the 2nd World War as a starting-point for defining theoretically more advanced concepts in Slovenian geography.

  19. Institutional and structural barriers to HIV testing: elements for a theoretical framework.

    Science.gov (United States)

    Meyerson, Beth; Barnes, Priscilla; Emetu, Roberta; Bailey, Marlon; Ohmit, Anita; Gillespie, Anthony

    2014-01-01

    Stigma is a barrier to HIV health seeking, but little is known about institutional and structural expressions of stigma in HIV testing. This study examines evidence of institutional and structural stigma in the HIV testing process. A qualitative, grounded theory study was conducted using secondary data from a 2011 HIV test site evaluation data in a Midwestern, moderate HIV incidence state. Expressions of structural and institutional stigma were found with over half of the testing sites and at three stages of the HIV testing visit. Examples of structural stigma included social geography, organization, and staff behavior at first encounter and reception, and staff behavior when experiencing the actual HIV test. Institutional stigma was socially expressed through staff behavior at entry/reception and when experiencing the HIV test. The emerging elements demonstrate the potential compounding of stigma experiences with deleterious effect. Study findings may inform future development of a theoretical framework. In practice, findings can guide organizations seeking to reduce HIV testing barriers, as they provide a window into how test seekers experience HIV test sites at first encounter, entry/reception, and at testing stages; and can identify how stigma might be intensified by structural and institutional expressions.

  20. Computational tools for experimental determination and theoretical prediction of protein structure

    Energy Technology Data Exchange (ETDEWEB)

    O`Donoghue, S.; Rost, B.

    1995-12-31

    This tutorial was one of eight tutorials selected to be presented at the Third International Conference on Intelligent Systems for Molecular Biology which was held in the United Kingdom from July 16 to 19, 1995. The authors intend to review the state of the art in the experimental determination of protein 3D structure (focus on nuclear magnetic resonance), and in the theoretical prediction of protein function and of protein structure in 1D, 2D and 3D from sequence. All the atomic resolution structures determined so far have been derived from either X-ray crystallography (the majority so far) or Nuclear Magnetic Resonance (NMR) Spectroscopy (becoming increasingly more important). The authors briefly describe the physical methods behind both of these techniques; the major computational methods involved will be covered in some detail. They highlight parallels and differences between the methods, and also the current limitations. Special emphasis will be given to techniques which have application to ab initio structure prediction. Large scale sequencing techniques increase the gap between the number of known proteins sequences and that of known protein structures. They describe the scope and principles of methods that contribute successfully to closing that gap. Emphasis will be given on the specification of adequate testing procedures to validate such methods.

  1. Structural, vibrational and theoretical studies of anilinium trichloroacetate: New hydrogen bonded molecular crystal with nonlinear optical properties

    Science.gov (United States)

    Tanak, H.; Pawlus, K.; Marchewka, M. K.; Pietraszko, A.

    2014-01-01

    In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of the potential nonlinear optical (NLO) material anilinium trichloroacetate. The FT-IR and FT-Raman spectra of the compound have been recorded together between 4000-80 cm-1 and 3600-80 cm-1 regions, respectively. The compound crystallizes in the noncentrosymmetric space group of monoclinic system. The optimized molecular structure, vibrational wavenumbers, IR intensities and Raman activities have been calculated by using density functional method (B3LYP) with 6-311++G(d,p) as higher basis set. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. DSC measurements on powder samples do not indicate clearly on the occurrence of phase transitions in the temperature 113-293 K. The Kurtz and Perry powder reflection technique appeared to be very effective in studies of second-order nonlinear optical properties of the molecule. The non-linear optical properties are also addressed theoretically. The predicted NLO properties of the title compound are much greater than ones of urea. In addition, DFT calculations of the title compound, molecular electrostatic potential, frontier orbitals and thermodynamic properties were also performed at 6-311++G(d,p) level of theory. For title crystal the SHG efficiency was estimated by Kurtz-Perry method to be deff = 0.70 deff (KDP).

  2. Photoelectron and electron momentum spectroscopy of 1-butene at benchmark theoretical levels

    International Nuclear Information System (INIS)

    Shojaei, S H Reza; Morini, Filippo; Hajgató, Bálazs; Deleuze, Michael S

    2011-01-01

    The results of experimental studies of the valence electronic structure of 1-butene employing photoelectron spectroscopy as well as electron momentum spectroscopy are interpreted on the ground of quantitative calculations of one-electron and shake-up ionization energies and of the related Dyson orbitals, using one-particle Green's function theory in conjunction with the third-order algebraic diagrammatic construction scheme (ADC(3)). Comparison is made with simulations of (e, 2e) electron momentum distributions obtained from standard (B3LYP) Kohn-Sham orbitals. Our analysis is based on highly quantitative determinations of the energy difference between the cis and gauche (C 1 ) conformers, within ∼0.02 kcal mol -1 accuracy, and a thermostatistical evaluation thereby of conformer weights beyond the level of the rigid rotor harmonic oscillator approximation. Relative entropies are found to be particularly sensitive to hindered rotations. The shake-up onset is located at 15.9 eV, and the orbital picture of ionization breaks down completely at electron binding energies above 19 eV. If the available experimental momentum profiles demonstrate the dominance of the C 1 conformer, they are in this case clearly not sensitive enough to the molecular conformation for evaluating conformer abundances with accuracies better than 10% due to the limited energy and momentum resolutions and likely physical complications.

  3. Structural stiffness and Coulomb damping in compliant foil journal bearings: Theoretical considerations

    Science.gov (United States)

    Ku, C.-P. Roger; Heshmat, Hooshang

    1994-07-01

    Compliant foil bearings operate on either gas or liquid, which makes them very attractive for use in extreme environments such as in high-temperature aircraft turbine engines and cryogenic turbopumps. However, a lack of analytical models to predict the dynamic characteristics of foil bearings forces the bearing designer to rely on prototype testing, which is time-consuming and expensive. In this paper, the authors present a theoretical model to predict the structural stiffness and damping coefficients of the bump foil strip in a journal bearing or damper. Stiffness is calculated based on the perturbation of the journal center with respect to its static equilibrium position. The equivalent viscous damping coefficients are determined based on the area of a closed hysteresis loop of the journal center motion. The authors found, theoretically, that the energy dissipated from this loop was mostly contributed by the frictional motion between contact surfaces. In addition, the source and mechanism of the nonlinear behavior of the bump foil strips were examined. With the introduction of this enhanced model, the analytical tools are now available for the design of compliant foil bearings.

  4. Structure-thermodynamics-antioxidant activity relationships of selected natural phenolic acids and derivatives: an experimental and theoretical evaluation.

    Science.gov (United States)

    Chen, Yuzhen; Xiao, Huizhi; Zheng, Jie; Liang, Guizhao

    2015-01-01

    Phenolic acids and derivatives have potential biological functions, however, little is known about the structure-activity relationships and the underlying action mechanisms of these phenolic acids to date. Herein we investigate the structure-thermodynamics-antioxidant relationships of 20 natural phenolic acids and derivatives using DPPH• scavenging assay, density functional theory calculations at the B3LYP/6-311++G(d,p) levels of theory, and quantitative structure-activity relationship (QSAR) modeling. Three main working mechanisms (HAT, SETPT and SPLET) are explored in four micro-environments (gas-phase, benzene, water and ethanol). Computed thermodynamics parameters (BDE, IP, PDE, PA and ETE) are compared with the experimental radical scavenging activities against DPPH•. Available theoretical and experimental investigations have demonstrated that the extended delocalization and intra-molecular hydrogen bonds are the two main contributions to the stability of the radicals. The C = O or C = C in COOH, COOR, C = CCOOH and C = CCOOR groups, and orthodiphenolic functionalities are shown to favorably stabilize the specific radical species to enhance the radical scavenging activities, while the presence of the single OH in the ortho position of the COOH group disfavors the activities. HAT is the thermodynamically preferred mechanism in the gas phase and benzene, whereas SPLET in water and ethanol. Furthermore, our QSAR models robustly represent the structure-activity relationships of these explored compounds in polar media.

  5. Theoretical nuclear structure and astrophysics. Progress report for 1993-1995

    International Nuclear Information System (INIS)

    Guidry, M.W.; Nazarewicz, W.; Strayer, M.R.

    1995-01-01

    This research effort is directed toward theoretical support and guidance for the developing fields of radioactive ion beam (RIB) physics, computational and nuclear astrophysics, and the interface between these disciplines. The authors are concerned both with the application of existing technologies and concepts to guide the initial RIB program, and the development of new ideas and new technologies to influence the longer-term future of nuclear structure physics and astrophysics. The authors report substantial progress in both areas. One measure of progress is publications and invited material. The research described here has led to more than 70 papers that are published, accepted, or submitted to refereed journals, and to 46 invited presentations at conferences and workshops

  6. Structural modeling and analysis of an effluent treatment process for electroplating--a graph theoretic approach.

    Science.gov (United States)

    Kumar, Abhishek; Clement, Shibu; Agrawal, V P

    2010-07-15

    An attempt is made to address a few ecological and environment issues by developing different structural models for effluent treatment system for electroplating. The effluent treatment system is defined with the help of different subsystems contributing to waste minimization. Hierarchical tree and block diagram showing all possible interactions among subsystems are proposed. These non-mathematical diagrams are converted into mathematical models for design improvement, analysis, comparison, storage retrieval and commercially off-the-shelf purchases of different subsystems. This is achieved by developing graph theoretic model, matrix models and variable permanent function model. Analysis is carried out by permanent function, hierarchical tree and block diagram methods. Storage and retrieval is done using matrix models. The methodology is illustrated with the help of an example. Benefits to the electroplaters/end user are identified. 2010 Elsevier B.V. All rights reserved.

  7. Structural, vibrational and nuclear magnetic resonance investigations of 4-bromoisoquinoline by experimental and theoretical DFT methods.

    Science.gov (United States)

    Arjunan, V; Thillai Govindaraja, S; Jayapraksh, A; Mohan, S

    2013-04-15

    Quantum chemical calculations of energy, structural parameters and vibrational wavenumbers of 4-bromoisoquinoline (4BIQ) were carried out by using B3LYP method using 6-311++G(**), cc-pVTZ and LANL2DZ basis sets. The optimised geometrical parameters obtained by DFT calculations are in good agreement with electron diffraction data. Interpretations of the experimental FTIR and FT-Raman spectra have been reported with the aid of the theoretical wavenumbers. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. The thermodynamic parameters have also been computed. Electronic properties of the molecule were discussed through the molecular electrostatic potential surface, HOMO-LUMO energy gap and NBO analysis. To provide precise assignments of (1)H and (13)CNMR spectra, isotropic shielding and chemical shifts were calculated with the Gauge-Invariant Atomic Orbital (GIAO) method. Copyright © 2013 Elsevier B.V. All rights reserved.

  8. The structure and dynamics of cities urban data analysis and theoretical modeling

    CERN Document Server

    Barthelemy, Marc

    2016-01-01

    With over half of the world's population now living in urban areas, the ability to model and understand the structure and dynamics of cities is becoming increasingly valuable. Combining new data with tools and concepts from statistical physics and urban economics, this book presents a modern and interdisciplinary perspective on cities and urban systems. Both empirical observations and theoretical approaches are critically reviewed, with particular emphasis placed on derivations of classical models and results, along with analysis of their limits and validity. Key aspects of cities are thoroughly analyzed, including mobility patterns, the impact of multimodality, the coupling between different transportation modes, the evolution of infrastructure networks, spatial and social organisation, and interactions between cities. Drawing upon knowledge and methods from areas of mathematics, physics, economics and geography, the resulting quantitative description of cities will be of interest to all those studying and r...

  9. 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.

  10. Experimental and theoretical analyses of package-on-package structure under three-point bending loading

    International Nuclear Information System (INIS)

    Jia Su; Wang Xi-Shu; Ren Huai-Hui

    2012-01-01

    High density packaging is developing toward miniaturization and integration, which causes many difficulties in designing, manufacturing, and reliability testing. Package-on-Package (PoP) is a promising three-dimensional high-density packaging method that integrates a chip scale package (CSP) in the top package and a fine-pitch ball grid array (FBGA) in the bottom package. In this paper, in-situ scanning electron microscopy (SEM) observation is carried out to detect the deformation and damage of the PoP structure under three-point bending loading. The results indicate that the cracks occur in the die of the top package, then cause the crack deflection and bridging in the die attaching layer. Furthermore, the mechanical principles are used to analyse the cracking process of the PoP structure based on the multi-layer laminating hypothesis and the theoretical analysis results are found to be in good agreement with the experimental results. (condensed matter: structural, mechanical, and thermal properties)

  11. Structure, magnetic properties, polarized neutron diffraction, and theoretical study of a copper(II) cubane.

    Science.gov (United States)

    Aronica, Christophe; Chumakov, Yurii; Jeanneau, Erwann; Luneau, Dominique; Neugebauer, Petr; Barra, Anne-Laure; Gillon, Béatrice; Goujon, Antoine; Cousson, Alain; Tercero, Javier; Ruiz, Eliseo

    2008-01-01

    The paper reports the synthesis, X-ray and neutron diffraction crystal structures, magnetic properties, high field-high frequency EPR (HF-EPR), spin density and theoretical description of the tetranuclear CuII complex [Cu4L4] with cubane-like structure (LH2=1,1,1-trifluoro-7-hydroxy-4-methyl-5-aza-hept-3-en-2-one). The simulation of the magnetic behavior gives a predominant ferromagnetic interaction J1 (+30.5 cm(-1)) and a weak antiferromagnetic interaction J2 (-5.5 cm(-1)), which correspond to short and long Cu-Cu distances, respectively, as evidence from the crystal structure [see formulate in text]. It is in agreement with DFT calculations and with the saturation magnetization value of an S=2 ground spin state. HF-EPR measurements at low temperatures (5 to 30 K) provide evidence for a negative axial zero-field splitting parameter D (-0.25+/-0.01 cm(-1)) plus a small rhombic term E (0.025+/-0.001 cm(-1), E/D = 0.1). The experimental spin distribution from polarized neutron diffraction is mainly located in the basal plane of the CuII ion with a distortion of yz-type for one CuII ion. Delocalization on the ligand (L) is observed but to a smaller extent than expected from DFT calculations.

  12. 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

  13. A Nascent Look at Theoretical Frameworks in Middle Level Education Research

    Science.gov (United States)

    Reyes, Cynthia; Netcoh, Steven

    2015-01-01

    This paper describes a qualitative content analysis of research articles published on middle level education in the last decade. This analysis was conducted on manuscripts appearing in two premier middle level education journals: "Middle Grades Research Journal" (MGRJ) and "Research in Middle Level Education Online" (RMLE) to…

  14. Theoretical study of relativistic effects in the electronic structure and chemical bonding of UF6

    International Nuclear Information System (INIS)

    Onoe, Jun; Takeuchi, Kazuo; Sekine, Rika; Nakamatsu, Hirohide; Mukoyama, Takeshi; Adachi, Hirohiko.

    1992-01-01

    We have performed the relativistic molecular orbital calculation for the ground state of UF 6 , using the discrete-variational Dirac-Slater method (DV-DS), in order to elucidate the relativistic effects in the electronic structure and chemical bonding. Compared with the electronic structure calculated by the non-relativistic Hartree-Fock-Slater (DV-X α )MO method, not only the direct relativistic effects (spin-orbit splitting etc), but also the indirect effect due to the change in screening core potential charge are shown to be important in the MO level structure. From the U-F bond overlap population analysis, we found that the U-F bond formation can be explained only by the DV-DS, not by the DV-X α . The calculated electronic structure in valence energy region (-20-OeV) and excitation energies in UV region are in agreement with experiments. (author)

  15. A theoretical and (e,2e) experimental investigation into the complete valence electronic structure of (1.1.1) propellane

    Energy Technology Data Exchange (ETDEWEB)

    Adcock, W.; Clark, C.I. [Flinders Univ. of South Australia, Bedford Park, SA (Australia); Brunger, M.J.; McCarthy, I.E. [Flinders Univ. of South Australia, Bedford Park, SA (Australia). School of Physical Sciences; Michalewicz, M.T. [CSIRO, Carlton, VIC (Australia). Division of Information Technology; Von Niessen, W. [Technische Univ., Braunschweig (Germany). Institute fur Physikalische and Theoretische Chemie; Weigold, E. [Australian National Univ., Canberra, ACT (Australia). Inst. of Advanced Studies; Winkler, D.A. [Commonwealth Scientific and Industrial Research Organisation (CSIRO), Clayton, VIC (Australia). Div. of Chemical Physics

    1996-08-01

    The first comprehensive electronic structural study of the complete valence shell of [1.1.1] propellane is reported. Binding energy spectra were measured in the energy regime 3.5-46.5 eV over a range of different target electron momentum so that individual orbital momentum profiles could also be determined. These binding energy spectra were collected using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1000 eV, with a coincidence energy resolution of 1.38 eV and a momentum resolution of about 0.1 a.u. The experimental orbital electron momentum profiles are compared with those calculated in the plane wave impulse approximation (PWIA) using both a triple zeta plus polarisation level SCF wavefunction and a further 13 basis sets as calculated using Density Functional Theory (DFT). A critical comparison between the experimental an theoretical momentum distributions (MDs) allows to determine the optimum wavefunction for [1.1.1]propellane. In general, the level of agreement between the experimental and theoretical MDs for the optimum wavefunction for all of the respective valence orbitals was very good. The determination of this wavefunction then allowed to derive the chemically interesting molecular properties of [1.1.1]propellane. These include infrared spectra, bond lengths, bond orders, electron densities and many others. A summary of these results and a comparison of them with the previous results of other workers is presented with the level of agreement typically being good. In particular, the existence of the C1-C3 bridging bond with a bond order of 0.70 was confirmed. 59 refs., 4 tabs., 11 figs.

  16. Theoretical Challenges for Distance Education in the 21st Century: A shift from structural to transactional issues

    Directory of Open Access Journals (Sweden)

    Randy Garrison

    2000-06-01

    Full Text Available The premise of this article is that theoretical frameworks and models are essential to the long-term credibility and viability of a field of practice. In order to assess the theoretical challenges facing the field of distance education, the significant theoretical contributions to distance education in the last century are briefly reviewed. This review of distance education as a field of study reveals an early preoccupation with organizational and structural constraints. However, the review also reveals that the theoretical development of the field is progressing from organizational to transactional issues and assumptions. The question is whether distance education has the theoretical foundation to take it into the 21st century and whether distance education theory development will keep pace with innovations in technology and practice.

  17. A large scale analysis of information-theoretic network complexity measures using chemical structures.

    Directory of Open Access Journals (Sweden)

    Matthias Dehmer

    Full Text Available This paper aims to investigate information-theoretic network complexity measures which have already been intensely used in mathematical- and medicinal chemistry including drug design. Numerous such measures have been developed so far but many of them lack a meaningful interpretation, e.g., we want to examine which kind of structural information they detect. Therefore, our main contribution is to shed light on the relatedness between some selected information measures for graphs by performing a large scale analysis using chemical networks. Starting from several sets containing real and synthetic chemical structures represented by graphs, we study the relatedness between a classical (partition-based complexity measure called the topological information content of a graph and some others inferred by a different paradigm leading to partition-independent measures. Moreover, we evaluate the uniqueness of network complexity measures numerically. Generally, a high uniqueness is an important and desirable property when designing novel topological descriptors having the potential to be applied to large chemical databases.

  18. Theoretical modeling of the electronic structure and exchange interactions in Cu(II)Pc

    Science.gov (United States)

    Wu, Wei; Fisher, A. J.; Harrison, N. M.; Wang, Hai; Wu, Zhenlin; Gardener, Jules; Heutz, Sandrine; Jones, Tim; Aeppli, Gabriel

    2012-12-01

    We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine (Cu(II)Pc) crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green's function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α- and β-phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

  19. Molecular-orbital and structural descriptors in theoretical investigation of electroreduction of nitrodiazoles

    Directory of Open Access Journals (Sweden)

    BRANKO KOLARIC

    2005-07-01

    Full Text Available It is shown how a simple theoretical approach can be used for the investigation of electro-organic reactions.Mononitroimidazoles and mononitropyrazoles were studied by the semiempirical MNDO-PM3 molecular orbital method. The electrochemical reduction potentials of diazoles have been correlated with the energy of the lowest unoccupied molecular orbital (LUMO. It was found that an admirable correlation could be obtained by the introduction of simple structural descriptors as a correction to the energy of the LUMO. The interaction of a molecule with its surrounding depends on electrostatic potential and on steric hindrance. Most of these steric effects are taken into account using two parameters having a very limited set of integer values. The first (b is the position of a ring substituent regarding ring nitrogens, which accounts for the different orientations of dipole moments and for the different shape of the electrostatic potential. The second (structural parameter (t is the type of the ring, which accounts mostly for different modes of electrode approach, and for different charge polarization patterns in two diazole rings. The extended correlation with ELUMO, b and t, is very good, having a regression coefficient r = 0.991. The intrinsic importance of b and t is exemplified by their high statistical weight.

  20. Syntheses, structural elucidation, thermal properties, theoretical quantum chemical studies (DFT and biological studies of barbituric–hydrazone complexes

    Directory of Open Access Journals (Sweden)

    Amina A. Soayed

    2015-03-01

    Full Text Available Condensation of barbituric acid with hydrazine hydrate yielded barbiturichydrazone (L which was characterized using IR, 1H NMR and mass spectra. The Co(II, Ni(II and Cu(II complexes derived from this ligand have been synthesized and structurally characterized by elemental analyses, spectroscopic methods (IR, UV–Vis and ESR and thermal analyses (TGA, DTG and DTA and the structures were further elucidated using quantum chemical density functional theory. Complexes of L were found to have the ML.nH2O stoichiometry with either tetrahedral or octahedral geometry. The ESR data showed the Cu(II complex to be in a tetragonal geometry. Theoretical investigation of the electronic structure of metal complexes at the TD-DFT/B3LYP level of theory has been carried out and discussed. The fundamental vibrational wavenumbers were calculated and a good agreement between observed and scaled calculated wavenumbers was achieved. Thermal studies were performed to deduce the stabilities of the ligand and complexes. Thermodynamic parameters, such as the order of reactions (n, activation energy ΔE∗, enthalpy of reaction ΔH∗ and entropy ΔS∗ were calculated from DTA curves using Horowitz–Metzger method. The ligand L and its complexes have been screened for their antifungal and antibacterial activities and were found to possess better biological activities compared to those of unsubstituted barbituric acid complexes.

  1. Theoretical parameter histories of dynamic tests during power commissioning of Mochovce units power level up to 100 % Nnom

    International Nuclear Information System (INIS)

    Jagrik, J.; Mraz, M.; Rapant, M.; Stefanovic, P.; Kotasek, J.; Gieci, A.; Macko, J.; Mosny, J.

    1998-01-01

    Theoretical histories of selected parameters for dynamic tests carried out in the course of power commissioning of the Mochovce Unit 1 at the power level 100% N nom are shown in the report. The expected histories given were developed based on calculations performed by means of simulator in Nuclear Power Plants Research Institute Trnava, Inc., simulator in EGU Praha and simulator at the Mochovce plant, as well as based on similar tests at both Bohunice and Dukovany plants

  2. The Importance of Multi-level Theoretical Integration in Biopsychosocial Research

    Directory of Open Access Journals (Sweden)

    Daniel J. Kruger

    2007-12-01

    Full Text Available There is a growing interest in the unification of health research in a biopsychosocial framework. However, increasing specialization and advancement in instrumentation makes it more difficult to bridge understanding across areas. It would be very useful to ground biopsychosocial research in the most powerful explanatory framework in the life sciences, evolution by natural and sexual selection. This would require and explanation of the functional significance of the phenomena related to the area of study, in addition to descriptions of the mechanism. The application of an integrative evolutionary framework will be illustrated with the example of sex differences in human mortality rates, which are related to endocrine, psychological, and socio-environmental factors. The integrative evolutionary model will be contrasted with a theoretical model that acknowledges physiological and social influences, but artificially separates them.

  3. Theoretical studies of structural and electronic properties of overlayers on semiconductor surfaces

    International Nuclear Information System (INIS)

    Cakmak, M.

    1999-06-01

    In this thesis we report the results of ab initio density functional calculations of equilibrium atomic geometry, electronic states and chemical bonding for the adsorption of elemental S and H 2 S on chosen semiconductor surfaces. The results are in good agreement with the available experimental results and indicate the need for further experimental work. In Chapter 2 of this thesis, I describe the formalism of the ab initio pseudopotential theory and the computational procedures which are used in this thesis. In the following chapter, a few experimental techniques are discussed, which we subsequently use their results to compare with our theoretical calculated results. In Chapter 4 the passivation of S on InP(110) is investigated. Two sets of geometries are used; non-reacted geometries and reacted geometries. For non-reacted full-monolayer coverage, the epitaxially continued layer structure is found to be the most energetically favourable and it exhibits a good semiconducting nature. For an ordered reacted model with the adsorbate S atoms exchanged with their neighbouring P atoms, the average vertical distance between the top two layers is in agreement with x-ray standing wave analysis, but is characterized by a small band gap. In Chapter 5 adsorption of the H 2 S molecule on the InP(110), GaAs(110) and GaP(110) surfaces is investigated within a dissociative adsorption model. In general the adsorption of H 2 S on the three semiconductors shows similar behaviour. In Chapter 6 the adsorption of elemental S on Si(001) is investigated using three adsorption models; hemisulfide-(2 x 1) structure, monosulfide-(1 x 1) structure, and disulfide-(1 x 1) structure. An analysis of the surface free energy suggests that the monosulfide structure is more stable than the hemisulfide and disulfide structures. This result is also used to investigate the adsorption of elemental S on the Ge(001) surface. In Chapter 7, the adsorption of the H 2 S molecule on the Si(001) and Ge(001

  4. The Levels of Processing Conceptualization of Human Memory: Some Empirical and Theoretical Issues,

    Science.gov (United States)

    1984-12-01

    levels -of- processing (LOP) framework was introduced by Craik and Lockhart in 1972...G. H. A multicomponent theory of the memory trace. In F. I. M. Craik and R. S. Lockhart , Levels of 6 processing : A framework for memory research... Lockhart , R. S. Levels of processing : A framework of memory research. Journal of Verbal Learning and Verbal Behavior, 1972, 11, 671-684. 25. Craik , F.

  5. Experimental and theoretical study of the hyperfine structure in the lower configurations in 45Sc II

    International Nuclear Information System (INIS)

    Villemoes, P.; van Leeuwen, R.; Arnesen, A.; Heijkenskjoeld, F.; Kastberg, A.; Larsson, M.O.; Kotochigova, S.A.

    1992-01-01

    We have measured the hyperfine structure (hfs) of 12 levels in the configurations 3d4s, 3d 2 , and 3d4p in singly ionized scandium by collinear fast-ion-beam--laser spectroscopy. The hfs of the four levels in the configuration 3d4s has to our knowledge not been measured before. From these levels the ions were excited to levels in the 3d4p configuration by the frequency-doubled output of a ring dye laser with an intracavity mounted LiIO 3 crystal. Levels in the 3d 2 configuration were excited to levels in the 3d4p configuration with visible laser light. The resulting magnetic dipole (A) and electric quadrupole (B) hfs constants are analyzed in Sandars-Beck effective-operator formalism. The multiconfiguration Dirac-Fock method has been used to calculate the hfs constants for levels in the configurations 3d4s, 3d5s, 3d6s, 3d 2 , and 3d4p. Within the framework of the configuration-interaction method, an approach is presented for the calculation of the core polarization, which uses a virtual basis set localized inside the core. For all levels, this approach gives better results compared to previously published calculations

  6. The Static and Molecular Structure of Barium Dibromide: A Theoretical Study

    International Nuclear Information System (INIS)

    Guerbuez, H.

    2004-01-01

    The geometry of barium dibromide was first determined by electron diffraction by Akishin and Spiridov. That study concluded that the molecule is linear, but recent modern electron diffraction and quantum chemical studies of BaBr 2 indicated that its equilibrium geometry is bent. The geometrical parameters, namely, bond lengths and bond angles of barium dibromide were calculated from different levels of computation and experimentally. In this work we have calculated the molecular structure of the BaCl 2 using the Interionic Force model. On the other hand, we have calculated the interionic potentials with two different rigid ion model potentials (RIM) which one is the Vashista-Rahman (VR) semi-empirical potential and second one is the RIM potential with parametrization of Tatlipinar. These two model potential are compared with each other by reproducing the experimental static structure. The structure calculations have been performed by solving numerically the hypernetted chain approximate of liquids

  7. Theoretical Aspects of Optimizing the Allocation of Public Financial Resources at Local Level

    OpenAIRE

    Eugen DOGARIU

    2010-01-01

    The allocation of financial resources at local, but also at central level, is an issue especially since in times of crisis, finding the optimum way to spend public funds concerns all authorities. This paper aims to identify the ways in which, by leaving from the division of powers based on the allocation of resources and tools available, the local authorities can identify an optimal level of public expenditure so as to achieve a maximum level of using them. Also, the paper seeks to identify t...

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

    Science.gov (United States)

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

    2007-07-19

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

  9. 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

  10. 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.

  11. A theoretical inquiry into the question of W and Ta (100) atomic structures

    International Nuclear Information System (INIS)

    Treglia, G.; Spanjaard, D.

    1983-01-01

    In spite of the very large number of experiments (LEED, AES, UPS, MeV He + scattering, work function, FIM) carried out on W (100), no structural model consistent with all the data has been proposed yet: in particular, the question of the reconstruction thermally induced when the sample is cooled below room temperature remains a puzzling problem. Furthermore, from a theoretical point of view, no definitive answer has been given. Actually, either the mechanism invoked for the reconstruction is too weak, or some contributions are omitted or calculated without sufficient care. The surface energy of W (100) is computed taking into account the band term treated in the tight binding approximation, a pairwise repulsive potential of the Born-Mayer type and the electronic correlation contribution obtained from a perturbation treatment of the Hubbard model in the band limit. This energy is then fully minimised with respect to all coordinates of surface atoms, keeping all atoms neutral for any displace,ment. It is found that the unreconstructed surface is the most stable at T = 0 K and discuss this unexpected result. A similar calculation for Ta (100) leads to opposite conclusions. (author)

  12. Theoretical study of ferromagnetic resonance in exchange - coupled magnetic / nonmagnetic / magnetic multilayer structure

    International Nuclear Information System (INIS)

    Oezdogan, K.; Oezdemir, M.; Yalcin, O.; Aktas, B.

    2002-01-01

    The dispersion relation on ferromagnetic films was calculation by using torque equation of motion with a damping term. The total energy including zeeman, demagnetizing and anisotropy energy terms was used to get ferromagnetic resonance frequency for both uniform and higher order spin wave modes. In antiferromagnetic films, the torque equation of motion for each sub-lattice were written to derive an expression for the dispersion relation. The magnetic trilayer system under investigation consist of two ferromagnetic layers separated by a nonmagnetic layer. The dispersion relation of magnetic/nonmagnetic/magnetic three layers is calculated by using Landau-Lifshitz dynamic equation of motion for the magnetization with interlayer exchange energy. As for the exchange-coupled resonance of ferromagnetic resonance (FMR), the theoretical study has been calculated for both symmetrical and asymmetrical structures. In this systems, the exchange-coupling parameter A 12 between neighboring layers was used to get resonance fields as a function of the angle between the magnetization vectors of each magnetic layers

  13. The strong coupling constant: its theoretical derivation from a geometric approach to hadron structure

    International Nuclear Information System (INIS)

    Recami, E.; Tonin-Zanchin, V.

    1991-01-01

    Since more than a decade, a bi-scale, unified approach to strong and gravitational interactions has been proposed, that uses the geometrical methods of general relativity, and yielded results similar to strong gravity theory's. We fix our attention, in this note, on hadron structure, and show that also the strong interaction strength α s, ordinarily called the (perturbative) coupling-constant square, can be evaluated within our theory, and found to decrease (increase) as the distance r decreases (increases). This yields both the confinement of the hadron constituents for large values of r, and their asymptotic freedom [for small values of r inside the hadron]: in qualitative agreement with the experimental evidence. In other words, our approach leads us, on a purely theoretical ground, to a dependence of α s on r which had been previously found only on phenomenological and heuristical grounds. We expect the above agreement to be also quantitative, on the basis of a few checks performed in this paper, and of further work of ours about calculating meson mass-spectra. (author)

  14. The synthesis, characterization, crystal structure and theoretical calculations of a new meso-BOBIPY substituted phthalonitrile

    International Nuclear Information System (INIS)

    Sen, Pinar; Yildiz, S. Zeki; Atalay, Yusuf; Dege, Necmi; Demirtas, Günes

    2014-01-01

    A novel 4-(2-meso-BOBIPY-phenoxy)phthalonitrile (6) derivative has been synthesized starting from BF 3 –OEt 2 complex and 4-(2-meso-dipyrromethene-phenoxy)phthalonitrile (5) which was prepared by the oxidation of 4-(2-meso-dipyrromethane-phenoxy)phthalonitrile (4). The final product exhibit noticeable spectroscopic properties which were examined by its absorption and fluorescence emission spectra. The original compounds prepared in the reaction pathway were characterized by the combination of FT-IR, 1 H and 13 C NMR, UV–vis, MS and HRMS spectral data. The final product (6) was obtained as single crystal which crystallized in the triclinic space group P-1 with a=7.9411 (6) Å, b=9.0150 (6) Å, c=14.419 (1) Å, α=74.917 (5)°, β=86.824 (6)°, γ=84.109 (5)° and Z=2. The crystal structure has intermolecular C–H···F–B and C–H···N interactions. These interactions construct bifurcated hydrogen bonds in the crystal structure. In this study, It has been calculated; molecular structure, vibrational frequencies, 1 H and 13 C NMR chemical shifts and HOMO and LUMO energies of the title compound by using B3LYP method with 6–311++G(dp) basis set, and the electronic spectral characterization was investigated for the target product, as well. - Highlights: • A novel 4-(2-meso-BOBIPY-phenoxy)phthalonitrile derivative has been synthesized. • The title product exhibit noticeable spectroscopic properties which were examined by its absorption and fluorescence emission spectra. • The final product (6) was obtained as single crystal which crystallized in the triclinic space group. • Molecular structure, vibrational frequencies, 1 H and 13 C NMR chemical shifts and HOMO and LUMO energies of the title compound were calculated theoretically. • The electronic spectral characterization was investigated, as well. • The title compound is also open to prepare further BODIPY substituted oligomeric molecules via on it

  15. Theoretical study of the electronic structure of f-element complexes by quantum chemical methods

    International Nuclear Information System (INIS)

    Vetere, V.

    2002-09-01

    This thesis is related to comparative studies of the chemical properties of molecular complexes containing lanthanide or actinide trivalent cations, in the context of the nuclear waste disposal. More precisely, our aim was a quantum chemical analysis of the metal-ligand bonding in such species. Various theoretical approaches were compared, for the inclusion of correlation (density functional theory, multiconfigurational methods) and of relativistic effects (relativistic scalar and 2-component Hamiltonians, relativistic pseudopotentials). The performance of these methods were checked by comparing computed structural properties to published experimental data, on small model systems: lanthanide and actinide tri-halides and on X 3 M-L species (X=F, Cl; M=La, Nd, U; L = NH 3 , acetonitrile, CO). We have thus shown the good performance of density functionals combined with a quasi-relativistic method, as well as of gradient-corrected functionals associated with relativistic pseudopotentials. In contrast, functionals including some part of exact exchange are less reliable to reproduce experimental trends, and we have given a possible explanation for this result . Then, a detailed analysis of the bonding has allowed us to interpret the discrepancies observed in the structural properties of uranium and lanthanides complexes, based on a covalent contribution to the bonding, in the case of uranium(III), which does not exist in the lanthanide(III) homologues. Finally, we have examined more sizeable systems, closer to experimental species, to analyse the influence of the coordination number, of the counter-ions and of the oxidation state of uranium, on the metal-ligand bonding. (author)

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

    Science.gov (United States)

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

    2017-10-01

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

  17. A Better Insight Into IT Contribution by Process Level Structure

    DEFF Research Database (Denmark)

    Shahim, Nazli; Møller, Charles

    2013-01-01

    . The discussion is supported by an introduction to the case of study in Royal Greenland. The contribution of this paper is the results of the discussions and the case study reaching to the point that IT supporting influences are better understood and observed at process levels rather than firm output level.......Creation of IT business value through its impact on value chain processes made the objective of this research to compare and differentiate IT role at both process and firm levels. A discussion about IT’s impact at both levels are made through previous theoretical and empirical studies...

  18. Toward a Theoretical Framework for Ethical Decision Making of Street-Level Bureaucracy : Existing Models Reconsidered

    NARCIS (Netherlands)

    Loyens, Kim|info:eu-repo/dai/nl/370525086; Maesschalck, Jeroen

    Much research has been done on the way in which individuals in organizations deal with their discretion. This article focuses on the literature on street-level bureaucracy and the literature on ethical decision making. Despite their shared attempt to explain individual behavior and decision making,

  19. Road pricing mechanisms - A game theoretic and multi-level approach

    NARCIS (Netherlands)

    Ohazulike, Anthony

    2014-01-01

    Road traffic externalities such as congestion, high noise levels, emission, accidents, are increasing due to the rise in vehicle ownership. Owing to financial, geographical and/or feasibility constraints, it could not be practically feasible to combat these externalities by expanding

  20. The dark sides of public service motivation: A multi-level theoretical framework

    NARCIS (Netherlands)

    Schott, C.; Ritz, Adrian

    2017-01-01

    Over the past decade, research on public service motivation (PSM) has made substantial progress in terms of explaining the desired work outcomes of the concept such as individual performance and satisfaction. In light of Perry and Wise’s warning, already voiced in 1990, that high levels of PSM may

  1. 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

  2. Guidelines for a graph-theoretic implementation of structural equation modeling

    Science.gov (United States)

    Grace, James B.; Schoolmaster, Donald R.; Guntenspergen, Glenn R.; Little, Amanda M.; Mitchell, Brian R.; Miller, Kathryn M.; Schweiger, E. William

    2012-01-01

    Structural equation modeling (SEM) is increasingly being chosen by researchers as a framework for gaining scientific insights from the quantitative analyses of data. New ideas and methods emerging from the study of causality, influences from the field of graphical modeling, and advances in statistics are expanding the rigor, capability, and even purpose of SEM. Guidelines for implementing the expanded capabilities of SEM are currently lacking. In this paper we describe new developments in SEM that we believe constitute a third-generation of the methodology. Most characteristic of this new approach is the generalization of the structural equation model as a causal graph. In this generalization, analyses are based on graph theoretic principles rather than analyses of matrices. Also, new devices such as metamodels and causal diagrams, as well as an increased emphasis on queries and probabilistic reasoning, are now included. Estimation under a graph theory framework permits the use of Bayesian or likelihood methods. The guidelines presented start from a declaration of the goals of the analysis. We then discuss how theory frames the modeling process, requirements for causal interpretation, model specification choices, selection of estimation method, model evaluation options, and use of queries, both to summarize retrospective results and for prospective analyses. The illustrative example presented involves monitoring data from wetlands on Mount Desert Island, home of Acadia National Park. Our presentation walks through the decision process involved in developing and evaluating models, as well as drawing inferences from the resulting prediction equations. In addition to evaluating hypotheses about the connections between human activities and biotic responses, we illustrate how the structural equation (SE) model can be queried to understand how interventions might take advantage of an environmental threshold to limit Typha invasions. The guidelines presented provide for

  3. Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives

    KAUST Repository

    Wang, Haitao; Bai, Fuquan; Jia, Xiaoshi; Cao, Di; Ravva, Mahesh Kumar; Bredas, Jean-Luc; Qu, Songnan; Bai, Binglian; Zhang, Hongxing; Li, Min

    2014-01-01

    The molecular aggregation structure of 5,5′-bis(naphthalen-2-yl)-2,2′-bi(1,3,4-oxadiazole) (BOXD-NP) was studied by computing the intermolecular interaction potential energy surface (PES) at density functional theory level based on a dimer model. All B3LYP, CAM-B3LYP and M062x functionals can yield a reliable isolated molecular geometry. The conformation of BOXD-NP obtained with all methods is perfectly planar, indicating good conjugation ability between oxadiazole and naphthalene rings. The vibrational frequencies of BOXD-NP were also calculated using the B3LYP/6-311+G∗∗ method, which showed great consistency with the experimental observations and makes the assignments of the IR spectra more solid. It was revealed that the lowest excited state of BOXD-NP should be assigned as a highly allowed π-π∗ state by TD-DFT calculation. Considering the non-covalent interactions in molecular aggregates, the M062x functional was applied in the construction of the PES. Besides the packing structure found in the crystals, PES also predicted several stable structures, indicating that PES has great ability in guiding molecular self-assembly. Symmetry Adapted Perturbation Theory (SAPT) analysis on these energy-minimum molecular stacking structures revealed that London dispersion forces are the strongest attractive component in the binding. This journal is

  4. The high-spin structure of 158Er - a theoretical study

    International Nuclear Information System (INIS)

    Bengtsson, Tord.

    1990-01-01

    To demonstrate the use of diabatic orbitals in high-spin calculations, the yrast structure of 158 Er is calculated and compared to experiment. A very satisfactory reproduction of the observed spectra is obtained form lowest spins through the collective bands up to band terminations. From results like this, a detailed understanding of the observed features emerge. In this case for example, the different alignment properties in negative parity bands can be understood as due to deformation differences and the existence of additional bands are predicted. Furthermore, the limitations of the cranked mean field approach can be investigated due to the high level of detail in this approach. (author)

  5. Theoretical investigation of nuclear quadrupole interactions in DNA at first-principles level

    Energy Technology Data Exchange (ETDEWEB)

    Mahato, Dip N. [State University of New York at Albany, Department of Physics (United States); Dubey, Archana [University of Central Florida, Department of Physics (United States); Pink, R. H. [State University of New York at Albany, Department of Physics (United States); Scheicher, R. H. [Uppsala University, Condensed Matter Theory Group, Department of Physics and Materials Science (Sweden); Badu, S. R. [State University of New York at Albany, Department of Physics (United States); Nagamine, K. [University of California at Riverside, Department of Physics (United States); Torikai, E. [Yamanashi University, Department of Electrical Engineering (Japan); Saha, H. P.; Chow, Lee [University of Central Florida, Department of Physics (United States); Huang, M. B. [State University of New York at Albany, College of Nanoscale Science and Engineering (United States); Das, T. P., E-mail: tpd56@albany.edu [State University of New York at Albany, Department of Physics (United States)

    2008-01-15

    We have studied the nuclear quadrupole interactions (NQI) of the {sup 14}N, {sup 17}O and {sup 2}H nuclei in the nucleobases cytosine, adenine, guanine and thymine in the free state as well as when they are bonded to the sugar ring in DNA, simulated through a CH{sub 3} group attached to the nucleobases. The nucleobase uracil, which replaces thymine in RNA, has also been studied. Our results show that there are substantial indirect effects of the bonding with the sugar group in the nucleic acids on the NQI parameters e{sup 2}qQ/h and {eta}. It is hoped that measurements of these NQI parameters in DNA will be available in the future to compare with our predictions. Our results provide the conclusion that for any property dependent on the electronic structures of the nucleic acids, the effects of the bonding between the nucleobases and the nucleic acid backbones have to be included.

  6. Tunneling Splittings in Vibronic Structure of CH_3F^+ ( X^2E): Studied by High Resolution Photoelectron Spectra and AB Initio Theoretical Method

    Science.gov (United States)

    Mo, Yuxiang; Gao, Shuming; Dai, Zuyang; Li, Hua

    2013-06-01

    We report a combined experimental and theoretical study on the vibronic structure of CH_3F^+. The results show that the tunneling splittings of vibrational energy levels occur in CH_3F^+ due to the Jahn-Teller effect. Experimentally, we have measured a high resolution ZEKE spectrum of CH_3F up to 3500 cm^-^1 above the ground state. Theoretically, we performed an ab initio calculation based on the diabatic model. The adiabatic potential energy surfaces (APES) of CH_3F^+ have been calculated at the MRCI/CAS/avq(t)z level and expressed by Taylor expansions with normal coordinates as variables. The energy gradients for the lower and upper APES, the derivative couplings between them and also the energies of the APES have been used to determine the coefficients in the Taylor expansion. The spin-vibronic energy levels have been calculated by accounting all six vibrational modes and their couplings. The experimental ZEKE spectra were assigned based on the theoretical calculations. W. Domcke, D. R. Yarkony, and H. Köpple (Eds.), Conical Intersections: Eletronic Structure, Dynamics and Spectroscopy (World Scientific, Singapore, 2004). M. S. Schuurman, D. E. Weinberg, and D. R. Yarkony, J. Chem. Phys. 127, 104309 (2007).

  7. Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives

    NARCIS (Netherlands)

    Dr. Remko, M.; Swart, M.; Bickelhaupt, F.M.

    2006-01-01

    The methods of theoretical chemistry have been used to elucidate the molecular properties of the substituted imidazoline and oxazoline structures, a class of potent agonists and antagonists of imidazoline receptors. The geometries of various tautomers and isomers of 2-[2,6-dichlorophenylimino

  8. Developing a network-level structural capacity index for structural evaluation of pavements.

    Science.gov (United States)

    2013-03-01

    The objective of this project was to develop a structural index for use in network-level pavement evaluation to facilitate : the inclusion of the pavements structural condition in pavement management applications. The primary goal of network-level...

  9. Monoalkylated barbiturate derivatives: X-ray crystal structure, theoretical studies, and biological activities

    Science.gov (United States)

    Barakat, Assem; Al-Majid, Abdullah Mohammed; Soliman, Saied M.; Islam, Mohammad Shahidul; Ghawas, Hussain Mansur; Yousuf, Sammer; Choudhary, M. Iqbal; Wadood, Abdul

    2017-08-01

    Barbiturate derivatives are privileged structures with a broad range of pharmaceutical applications. We prepared a series of 5-monoalkylated barbiturate derivatives (3a-l) and evaluated, in vitro, their antioxidant (DPPH assay), and α-glucosidase inhibitory activities. Compounds 3a-l were synthesized via Michael addition. The structure of compound 3k was determined using X-ray single-crystal diffraction, and geometric parameters were calculated using density functional theory at the B3LYP/6-311G(d,p) level of theory. Further, the structural analysis of 3k were also investigated. Biological studies revealed that compounds 3b (IC50 = 133.1 ± 3.2 μM), 3d (IC50 = 305 ± 7.7 μM), and 3e (IC50 = 184 ± 2.3 μM) have potent α-glucosidase enzyme inhibitors and showed greater activity than the standard drug acarbose (IC50 = 841 ± 1.73 μM). Compounds 3a-3i were found to show weak antioxidant activity against 1,1-diphenyl-2-picryl-hydrazyl (DPPH) radicals (IC50 = 91 ± 0.75 to 122 ± 1.0 μM) when tested against a standard antioxidant, gallic acid (IC50 = 23 ± 0.43 μM).

  10. Experimental and Theoretical Studies of the Structures and Interactions of Vancomycin Antibiotics with Cell Wall Analogues

    International Nuclear Information System (INIS)

    Yang, Zhibo; Vorpagel, Erich R.; Laskin, Julia

    2008-01-01

    Surface-induced dissociation (SID) of the singly protonated complex of vancomycin antibiotic with cell wall peptide analogue (N α , N # var e psilon#-diacetyl-L-Lys-D-Ala-D-Ala) was studied using a 6 T Fourier Transform Ion Cyclotron Resonance Mass Spectrometer (FT-ICR MS) specially configured for SID experiments. The binding energy between the vancomycin and the peptide was obtained from the RRKM modeling of the time- and energy resolved fragmentation efficiency curves (TFECs) of the precursor ion and its fragments. Electronic structure calculations of the geometries, proton affinities and binding energies were performed for several model systems including vancomycin (V), vancomycin aglycon (VA), N α , N # var e psilon#-diacetyl-L-Lys-D-Ala-D-Ala, and non-covalent complexes of VA with N-acetyl-D-Ala-D-Ala and N α , N # var e psilon#-diacetyl-L-Lys-D-Ala-D-Ala at the B3LYP/6-31G(d) level of theory. Comparison between the experimental and computational results suggests that the most probable structure of the complex observed in our experiments corresponds to the neutral peptide bound to the vancomycin protonated at the secondary amino group of the N-methyl-leucine residue. The experimental binding energy of 30.9 ± 1.8 kcal/mol is in good agreement with the binding energy of 29.3 ± 2.5 kcal/mol calculated for the model system representing the preferred structure of the complex

  11. Theoretical investigation on exciplex pumped alkali vapor lasers with sonic-level gas flow

    Science.gov (United States)

    Xu, Xingqi; Shen, Binglin; Huang, Jinghua; Xia, Chunsheng; Pan, Bailiang

    2017-07-01

    Considering the effects of higher excited and ion energy states and utilizing the methodology in the fluid mechanics, a modified model of exciplex pumped alkali vapor lasers with sonic-level flowing gas is established. A comparison of output characters between subsonic flow and supersonic flow is made. In this model, higher excited and ion energy states are included as well, which modifies the analysis of the kinetic process and introduces larger heat loading in an operating CW exciplex-pumped alkali vapor laser. The results of our calculations predict that subsonic flow has an advantage over supersonic flow under the same fluid parameters, and stimulated emission in the supersonic flow would be quenched while the pump power reaching a threshold value of the fluid choking effect. However, by eliminating the influence of fluid characters, better thermal management and higher optical conversion efficiency can be obtained in supersonic flow. In addition, we make use of the "nozzle-diffuser" to build up the closed-circle flowing experimental device and gather some useful simulated results.

  12. Theoretical calculations of hardness and metallicity for multibond hexagonal 5d transition metal diborides with ReB2 structure

    International Nuclear Information System (INIS)

    Yang Jun; Gao Fa-Ming; Liu Yong-Shan

    2017-01-01

    The hardness, electronic, and elastic properties of 5d transition metal diborides with ReB 2 structure are studied theoretically by using the first principles calculations. The calculated results are in good agreement with the previous experimental and theoretical results. Empirical formulas for estimating the hardness and partial number of effective free electrons for each bond in multibond compounds with metallicity are presented. Based on the formulas, IrB 2 has the largest hardness of 21.8 GPa, followed by OsB 2 (21.0 GPa) and ReB 2 (19.7 GPa), indicating that they are good candidates as hard materials. (paper)

  13. Structural comparison of 1{beta}-Methylcarbapenem, Carbapenem and Penem: NMR studies and theoretical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sunagawa, M.; Sasaki, A.; Igarashi, J.-E.; Nishimura, T. [Research Center, Sumitomo Pharmaceuticals Co., Ltd., 3-1-98 Kasugadenaka, Konohanaku, Osaka (Japan)

    1998-04-01

    Structural comparisons of meropenem (1), desmethyl meropenem (2) and the penem analogue (3) which contain the same side chains at both C-2 and C-6 were performed using {sup 1}H NMR measurements together with 3-21G* level of ab initio MO and molecular mechanics calculations. The ab initio MO calculations reproduced the skeletons of these strained {beta}-lactam rings in good agreement with the crystallographic data. {sup 1}H NMR measurements in aqueous solution together with molecular modeling studies indicated that there were conformational differences of the C-2 and C-6 side chains in this series of compounds. These observations suggested that the conformational differences could affect their biological activities. (Copyright (c) 1998 Elsevier Science B.V., Amsterdam. All rights reserved.)

  14. Structural comparison of 1β-Methylcarbapenem, Carbapenem and Penem: NMR studies and theoretical calculations

    International Nuclear Information System (INIS)

    Sunagawa, M.; Sasaki, A.; Igarashi, J.-E.; Nishimura, T.

    1998-01-01

    Structural comparisons of meropenem (1), desmethyl meropenem (2) and the penem analogue (3) which contain the same side chains at both C-2 and C-6 were performed using 1 H NMR measurements together with 3-21G* level of ab initio MO and molecular mechanics calculations. The ab initio MO calculations reproduced the skeletons of these strained β-lactam rings in good agreement with the crystallographic data. 1 H NMR measurements in aqueous solution together with molecular modeling studies indicated that there were conformational differences of the C-2 and C-6 side chains in this series of compounds. These observations suggested that the conformational differences could affect their biological activities. (Copyright (c) 1998 Elsevier Science B.V., Amsterdam. All rights reserved.)

  15. Difficulties in Defining Social-Emotional Intelligence, Competences and Skills - a Theoretical Analysis and Structural Suggestion

    Directory of Open Access Journals (Sweden)

    Moana Monnier

    2015-04-01

    Full Text Available Demands related to the frequency of and time required for interactional tasks in everyday occupational routines are continuously growing. When it comes to qualifying a person’s ability to interact with others, two prototypical concepts are often used: social competences and emotional intelligence. In connection to discussions about curriculum standards in Germany, these are viewed as important attributes that should be taught, supported and if possible assessed in educational pathways toward an occupation (KMK, 2007. However, in looking for a generally approved and widely used definition, many problems arise on the inter-conceptual and intra-conceptual level, triggering implementation difficulties in educational curricula. This article highlights these difficulties by selecting five well-established key theories and comparing their communalities and differences. Analyzing definitions of intelligence, competences and skills, taking an action regulation perspective and highlighting the interdependence of social and emotional aspects, a structural system to facilitate the transfer into the educational context is proposed.

  16. Structural Change, Economic Growth and the Environmental Kuznets Curve. A Theoretical Perspective

    International Nuclear Information System (INIS)

    De Groot, H.L.F.

    1999-01-01

    The question of whether economic growth will ultimately resolve environmental problems has recently been discussed in a mainly empirical literature. One of the mechanisms that can explain the finding of an inverted U-shaped relationship between income and emissions relies on the changes in the sectoral composition of economies associated with economic growth. This paper develops a multi-sector general-equilibrium model to study the dynamic relationships between technological progress, economic development, the sectoral composition of economies and emissions. In the model, structural change is the outcome of a complex interplay between factors of demand and supply, and results from both differences in technological progress on a sectoral level and from differences in income elasticities of demand for different goods. We will derive under what conditions such changes can give rise to a hump-shaped relationship between per capita income and emissions. 39 refs

  17. Theoretical investigations of the structures and electronic spectra of 8-hydroxylquinoline derivatives

    Science.gov (United States)

    Ning, Pan; Ren, Tiegang; Zhang, Yanxin; Zhang, Jinglai

    2013-11-01

    The spectroscopic properties of 8-hydroxyquinoline derivatives are theoretically investigated by means of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. The target molecules are divided into two groups: group (I): (E)-2-(2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)vinyl)quinolin-8-ol (A), together with corresponding potential reaction products of A with acetic acid, i.e., (E)-2-(2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)vinyl)quinolin-8-yl acetate (AR1), and (E)-2-(2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)vinyl)-8-hydroxyquinolinium (AR2); group (II): (E)-2-(2-(1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)vinyl)quinolin-8-ol (B), as well as potential reaction products of B with acetic acid, i.e., (E)-2-(2-(1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)vinyl)quinolin-8-yl acetate (BR1), and (E)-2-(2-(1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)vinyl)-8-hydroxyquinolinium (BR2). The geometries are optimized by B3LYP and M06 methods. The results indicate that product molecules tend to be effectively planar compared with reactants. Subsequently, UV absorption spectra are simulated through TD-DFT method with PCM model to further confirm the reasonable products of two reactions. AR2 and BR2 are identified as the target molecules through the experimental spectra for the real products. It is worth noting that the maximum absorption wavelengths of compounds AR2 and BR2 present prominent red shift compared the initial reactants A and B, respectively, which should be ascribed to the enhancive planarity of products that mentioned above and the decreased HOMO-LUMO energy gap. Geometric structures and optical properties for corresponding compounds are discussed in detail.

  18. Theoretical Studies of the Structure and the Dynamics on Clean and Chemisorbed Metal Surfaces

    Science.gov (United States)

    Yang, Liqiu

    Molecular dynamics (MD) and lattice dynamics (LD) techniques are employed to investigate several phenomena related to the structure and vibrations at metal surfaces. The MD simulations are performed with the many-body interaction potentials obtained using the Embedded-Atom Method (EAM). As specific examples, we present the results for Ag(100) at 300 K and Cu(100) at 150 K, 300 K, and 600 K. The calculated frequencies and polarizations of all surface modes and resonances at the high-symmetry points in the two-dimensional Brillouin zone are in good agreement with available data, as well as, existing lattice dynamics results with force constants obtained from first-principles calculations. Our calculated surface relaxation is also in reasonable agreement with the data. We also test a much simpler lattice dynamics model with nearest neighbor central force interactions, and conclude that it can reproduce the main features of the phonon modes, but only when adjustable surface parameters are used. Additionally, the temperature dependent studies of the phonon line-widths and the mean-square displacement (MSD) of surface atoms are indicative of enhanced surface anharmonicity. On several chemisorbed metal surfaces, for which force constants are not available from first-principles calculations or the EAM, we perform lattice dynamics studies of phonon dispersion curves using simple force-constant models. These studies provide reliable mean-square displacement of surface atoms and can distinguish between possible reconstruction patterns, the results being insensitive to the exact values of the surface parameters. On c(2 times 2)S-Ni(100), it is found that the parallel component of the mean-square displacement for sulfur is around 50% larger than the vertical component, but for the mean-square displacement of oxygen atoms in the system c(2 times 2)O-Ni(100), the opposite is the case. As regards surface reconstruction, for both p(2 times 1)O-Ag(110) and p(2 times 1)O-Ni(110

  19. Theoretical modeling and design of photonic structures in zeolite nanocomposites for gas sensing. Part I: surface relief gratings.

    Science.gov (United States)

    Cody, D; Naydenova, I

    2017-12-01

    The suitability of holographic structures fabricated in zeolite nanoparticle-polymer composite materials for gas sensing applications has been investigated. Theoretical modeling of the sensor response (i.e., change in hologram readout due to a change in refractive index modulation or thickness as a result of gas adsorption) of different sensor designs was carried out using Raman-Nath theory and Kogelnik's coupled wave theory. The influence of a range of parameters on the sensor response of holographically recorded surface and volume photonic grating structures has been studied, namely the phase difference between the diffracted and probe beam introduced by the grating, grating geometry, thickness, spatial frequency, reconstruction wavelength, and zeolite nanoparticle refractive index. From this, the optimum fabrication conditions for both surface and volume holographic gas sensor designs have been identified. Here, in part I, results from theoretical modeling of the influence of design on the sensor response of holographically inscribed surface relief structures for gas sensing applications is reported.

  20. Theoretical investigation of the structural stabilities, optoelectronic properties and thermodynamic characteristics of GaPxSb1-x ternary alloys

    Science.gov (United States)

    Oumelaz, F.; Nemiri, O.; Boumaza, A.; Ghemid, S.; Meradji, H.; Bin Omran, S.; El Haj Hassan, F.; Rai, D. P.; Khenata, R.

    2018-06-01

    In this theoretical study, we have investigated the structural, phase transition, electronic, thermodynamic and optical properties of GaPxSb1-x ternary alloys. Our calculations are performed with the WIEN2k code based on density functional theory using the full-potential linearized augmented plane wave method. For the electron exchange-correlation potential, a generalized gradient approximation within Wu-Cohen scheme is considered. The recently developed Tran-Blaha modified Becke-Johnson potential has also been used to improve the underestimated band gap. The structural properties, including the lattice constants, the bulk moduli and their pressure derivatives are in very good agreement with the available experimental data and theoretical results. Several structural phase transitions were studied here to establish the stable structure and to predict the phase transition under hydrostatic pressure. The computed transition pressure (Pt) of the material of our interest from the zinc blende (B3) to the rock salt (B1) phase has been determined and found to agree well with the experimental and theoretical data. The calculated band structure shows that GaSb binary compound and the ternary alloys are direct band gap semiconductors. Optical parameters such as the dielectric constants and the refractive indices are calculated and analyzed. The thermodynamic results are also interpreted and analyzed.

  1. Theoretical and experimental investigation into structural and fluid motions at low frequencies in water distribution pipes

    Science.gov (United States)

    Gao, Yan; Liu, Yuyou

    2017-06-01

    Vibrational energy is transmitted in buried fluid-filled pipes in a variety of wave types. Axisymmetric (n = 0) waves are of practical interest in the application of acoustic techniques for the detection of leaks in underground pipelines. At low frequencies n = 0 waves propagate longitudinally as fluid-dominated (s = 1) and shell-dominated (s = 2) waves. Whilst sensors such as hydrophones and accelerometers are commonly used to detect leaks in water distribution pipes, the mechanism governing the structural and fluid motions is not well documented. In this paper, the low-frequency behaviour of the pipe wall and the contained fluid is investigated. For most practical pipework systems, these two waves are strongly coupled; in this circumstance the ratios of the radial pipe wall displacements along with the internal pressures associated with these two wave types are obtained. Numerical examples show the relative insensitivity of the structural and fluid motions to the s = 2 wave for both metallic and plastic pipes buried in two typical soils. It is also demonstrated that although both acoustic and vibration sensors at the same location provide the identical phase information of the transmitted signals, pressure responses have significantly higher levels than acceleration responses, and thus hydrophones are better suited in a low signal-to-noise ratio (SNR) environment. This is supported by experimental work carried out at a leak detection facility. Additional pressure measurements involved excitation of the fluid and the pipe fitting (hydrant) on a dedicated water pipe. This work demonstrates that the s = 1 wave is mainly responsible for the structural and fluid motions at low frequencies in water distribution pipes as a result of water leakage and direct pipe excitation.

  2. Risk-based Optimization and Reliability Levels of Coastal Structures

    DEFF Research Database (Denmark)

    Sørensen, John Dalsgaard; Burcharth, H. F.

    Identification of optimum reliability levels for coastal structures is considered. A class of breakwaters is considered where no human injuries can be expected in cases of failure. The optimum reliability level is identified by minimizing the total costs over the service life of the structure, in...... on the minimumcost reliability levels is investigated for different values of the real rate of interest, the service lifetime, the downtime costs due to malfunction and the decommission costs.......Identification of optimum reliability levels for coastal structures is considered. A class of breakwaters is considered where no human injuries can be expected in cases of failure. The optimum reliability level is identified by minimizing the total costs over the service life of the structure...

  3. Risk-based Optimization and Reliability Levels of Coastal Structures

    DEFF Research Database (Denmark)

    Sørensen, John Dalsgaard; Burcharth, Hans F.

    2005-01-01

     Identification of optimum reliability levels for coastal structures is considered. A class of breakwaters is considered where no human injuries can be expected in cases of failure. The optimum reliability level is identified by minimizing the total costs over the service life of the structure, i...... on the minimumcost reliability levels is investigated for different values of the real rate of interest, the service lifetime, the downtime costs due to malfunction and the decommission costs....... Identification of optimum reliability levels for coastal structures is considered. A class of breakwaters is considered where no human injuries can be expected in cases of failure. The optimum reliability level is identified by minimizing the total costs over the service life of the structure...

  4. Ruthenium complexes containing 2-(2-nitrosoaryl)pyridine: structural, spectroscopic, and theoretical studies.

    Science.gov (United States)

    Chan, Siu-Chung; Cheung, Ho-Yuen; Wong, Chun-Yuen

    2011-11-21

    analysis shows that the amount of positive charge on the Ru centers and the [Ru([14]aneS4)] moieties in 2a and 2b is larger than that in [Ru(bpy)([14]aneS4)](2+). According to the results of the structural, spectroscopic, electrochemical, and theoretical investigations, the ON(^)N ligands in this work have considerable π-acidic character and behave as better electron acceptors than bpy.

  5. Multivariate Term Structure Models with Level and Heteroskedasticity Effects

    DEFF Research Database (Denmark)

    Christiansen, Charlotte

    2005-01-01

    The paper introduces and estimates a multivariate level-GARCH model for the long rate and the term-structure spread where the conditional volatility is proportional to the ãth power of the variable itself (level effects) and the conditional covariance matrix evolves according to a multivariate GA...... and the level model. GARCH effects are more important than level effects. The results are robust to the maturity of the interest rates. Udgivelsesdato: MAY...

  6. Structural flexibility of 2-hetaryl chromium aminocarbene complexes: Experimental and theoretical evidence

    Czech Academy of Sciences Publication Activity Database

    Kvapilová, Hana; Eigner, V.; Hoskovcová, I.; Tobrman, T.; Čejka, J.; Záliš, Stanislav

    2014-01-01

    Roč. 421, SEP 2014 (2014), s. 439-445 ISSN 0020-1693 R&D Projects: GA MŠk LD14129 Institutional support: RVO:61388955 Keywords : Transition metal complex * Density functional theory * Potential energy surface Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.046, year: 2014

  7. Theoretical modeling of a new structure of III-V tandem solar cells by ...

    African Journals Online (AJOL)

    junction solar cell is theoretically investigated by optimizing the thickness of GaAs and GaInPandusing a new optical model to separate the junction between the two solar cell in order to solve problems of tunnel junction and difficulties of fabrication.

  8. Determination of pKa and the corresponding structures of quinclorac using combined experimental and theoretical approaches

    Science.gov (United States)

    Song, Dean; Sun, Huiqing; Jiang, Xiaohua; Kong, Fanyu; Qiang, Zhimin; Zhang, Aiqian; Liu, Huijuan; Qu, Jiuhui

    2018-01-01

    As an emerging environmental contaminant, the herbicide quinclorac has attracted much attention in recent years. However, a very fundamental issue, the acid dissociation of quinclorac has not yet to be studied in detail. Herein, the pKa value and the corresponding structures of quinclorac were systematically investigated using combined experimental and theoretical approaches. The experimental pKa of quinclorac was determined by the spectrophotometric method to be 2.65 at 25 °C with ionic strength of 0.05 M, and was corrected to be 2.56 at ionic strength of zero. The molecular structures of quinclorac were then located by employing the DFT calculation. The anionic quinclorac was directly located with the carboxylic group perpendicular to the aromatic ring, while neutral quinclorac was found to be the equivalent twin structures. The result was further confirmed by analyzing the UV/Vis and MS-MS2 spectra from both experimental and theoretical viewpoints. By employing the QSPR approach, the theoretical pKa of QCR was determined to be 2.50, which is excellent agreement with the experimental result obtained herein. The protonation of QCR at the carboxylic group instead of the quinoline structure was attributed to the weak electronegative property of nitrogen atom induced by the electron-withdrawing groups. It is anticipated that this work could not only help in gaining a deep insight into the acid dissociation of quinclorac but also offering the key information on its reaction and interaction with others.

  9. Theoretical and Experimental Studies of High-Frequency Plasma Structures; Etudes Theoriques et Experimentales sur les Structures HF a Plasma

    Energy Technology Data Exchange (ETDEWEB)

    Consoli, T. [CEA, Centre d' Etudes Nucleaires de Saclay (France)

    1969-03-15

    The author has studied high-frequency structures at the resonance {omega}{sub ec} = {omega}{sub HF} in an inhomogeneous magnetic field. The following points have been developed theoretically: the complete (relativistic and non-linear) analytical description of individual movement, taking into account the fact that the number of revolutions of the particles in the resonance zone is high; study of the self-consistent space charge field, with a view to establishing the conditions necessary for the energy of the ions to be of the order of the energy gained by the electrons in the resonance zone; calculation of the self-consistent HF field in the accelerated plasma, with a view to establishing the conditions for optimum operation of the HF accelerator; the problem of the mirror losses. The experimental results were obtained with various devices constructed for the purpose of verifying the theoretical predictions. With the Circe-Pleiade, where the ionization and acceleration functions have been separated by means of ionization with a Circe device ({lambda} = 3 cm, 300 W), it has been verified the relativistic law of variation of the parallel ion energy as a function of the injected density (existence of a minimum density for the entrainment of ions) and of the applied HF power (TE{sub 111} cavity, 3 GHz, 700 W). With the Circe accelerator ({lambda} =3 cm, P = 2.5kW, CW) it has been verified that, for n{sub plasma} n{sub c} , because of the strong attenuation of the field due to the high index. With the Icare device ({lambda} = 25 cm, P{sub HF} = 1 MW for 100 {mu}s), operating with pre-ionization by laser focalization on a solid D{sub 2} target with an injection density always higher than the cut-off density, accelerated deuteron

  10. The Meso-level Structure of F/OSS Collaboration Network

    DEFF Research Database (Denmark)

    Conald, Guido; Rullani, Francesco

    2010-01-01

    Social networks in Free/Open Source Software (F/OSS) have been usually analyzed at the level of the single project e.g., [6], or at the level of a whole ecology of projects, e.g., [33]. In this paper, we also investigate the social network generated by developers who collaborate to one or multiple...... F/OSS projects, but we focus on the less-studied meso-level structure emerging when applying to this network a community-detection technique. The network of ‘communities’ emerging from this analysis links sub-groups of densely connected developers, sub-groups that are smaller than the components...... of the network but larger than the teams working on single projects. Our results reveal the complexity of this meso-level structure, where several dense sub-groups of developers are connected by sparse collaboration among different sub-groups. We discuss the theoretical implications of our findings...

  11. Thermodynamics, core-level spectroscopy, morphology, and work function study of different TiCl3 crystalline phases: A theoretical approach

    International Nuclear Information System (INIS)

    Guo, Lei; Li, Wenpo; Feng, Wenjiang; Zhang, Zhipeng; Zhang, Shengtao

    2014-01-01

    Highlights: • Three TiCl 3 polymorphs materials were systematically investigated. • Structural results agree well with experimental and available theoretical data. • Morphological and thermodynamic properties were computed and analyzed. • Core-level spectroscopy and work function were obtained. - Abstract: Computer simulation has been widely applied in many research fields owing to its superiority in revealing an insight understanding of the phenomena. In this work, the thermodynamics, core-level spectroscopy, morphology, and work function of TiCl 3 with three different crystalline phases (α, β, and γ) have been comprehensively computed employing the Materials Studio package. Our computational DFT-D approach gives a structural description of the TiCl 3 phases in good agreement with experiment. The core-level spectroscopy confirmed that α, β, and γ modifications for TiCl 3 have lightly affected on the valences of the constitutional elements. A series of possible growth faces (h k l) were deduced using the classic Bravais–Friedel–Donnay–Harker (BFDH) model. We conclude that the sequence of work function for (0 0 1) surface was α > β ≈ γ

  12. Structural effects on the oxidation of soot particles by O2: Experimental and theoretical study

    KAUST Repository

    Raj, Abhijeet

    2013-09-01

    Soot particles are composed of polycyclic aromatic hydrocarbons (PAHs), which have either planar or curved structures. The oxidation behaviors of soot particles differ depending on their structures, arrangement of PAHs, and the type of surface functional groups. The oxidation rate of curved PAHs in soot is thought to be higher than that of planar ones. To understand the role that PAH structure plays in soot reactivity towards O2, experimental studies are conducted on two types of commercially produced soot, Printex-U and Fullerene soot, using high resolution transmission electron microscopy, electron energy loss spectroscopy, thermo-gravimetric analysis and elemental analysis. The relative concentrations of active sites, oxygenated functional groups, aliphatics and aromatics present in soots are evaluated. The activation energies for soot oxidation at different conversion levels are determined. The average activation energies of the two soots are found to differ by 26kJ/mol. To understand the reason for this difference, quantum calculations using density functional (B3LYP) and Hartree-Fock theories are conducted to study the reaction pathways of the oxidation by O2 of planar and curved PAHs using 4-pyrenyl and 1-corannulenyl as their model molecules, respectively. The energetically preferred channels for curved PAH oxidation differ from the planar one. The addition of O2 on a radical site of a six-membered ring to form a peroxyl radical is found to be barrierless for both the model PAHs. For peroxyl decomposition, three pathways are suggested, each of which involve the activation energies of 108, 170 and 121kJ/mol to form stable molecules in the case of planar PAH, and 94, 155 and 125kJ/mol in the case of curved PAH. During the oxidation of a five-membered ring, to form stable molecules, the activation energies of 90kJ/mol for the curved PAH and 169kJ/mol for the planar PAH relative to the energy of the peroxyl radical are required. The low activation barriers of

  13. PREFACE: 10th Summer School on Theoretical Physics 'Symmetry and Structural Properties of Condensed Matter'

    Science.gov (United States)

    Lulek, Tadeusz; Wal, Andrzej; Lulek, Barbara

    2010-03-01

    This volume contains the Proceedings of the Tenth Summer School on Theoretical Physics under the banner title 'Symmetry and Structural Properties of Condensed Matter' (SSPCM 2009). The School was organized by Rzeszow University of Technology, Poland, in cooperation with AGH University of Science and Technology, Cracow, Poland, and took place on 2-9 September 2009 in Myczkowce, Poland. With this meeting we have reached the round number ten of the series of biannual SSPCM schools, which started in 1990 and were focused on some advanced mathematical methods of condensed matter physics. The first five meetings were held in Zajaczkowo near Poznan, under the auspices of The Institute of Physics of Adam Mickiewicz University, and the last five in Myczkowce near Rzeszów, in the south-eastern part of Poland. Within these two decades several young workers who started at kindergarten lectures at SSPCM, have now reached their PhD degrees, professorships and authority. Proceedings of the first seven SSPCM meetings were published as separate volumes by World Scientific, and the last two as volumes 30 and 104 of Journal of Physics: Conference Series. The present meeting is also the third of the last schools which put the emphasis on quantum informatics. The main topics of our jubilee SSPCM'09 are the following: Information processing, entanglement, and tensor calculus, Integrable models and unitary symmetry, Finite systems and nanophysics. The Proceedings are divided into three parts accordingly. The school gathered together 55 participants from seven countries and several scientific centers in Poland, accommodating again advanced research with young collaborators and students. Acknowledgements The Organizing Committee would like to express its gratitude to all participants for their many activities during the School and for creating a friendly and inspiring atmosphere within our SSPCM society. Special thanks are due to all lecturers for preparing and presenting their talks and

  14. International cooperation as a mechanism for the development of environmental management Theoretical approach to the Global Environmental Management Structure

    International Nuclear Information System (INIS)

    Miranda Morales, Paola Maria

    2011-01-01

    This work presents a theoretical study of a global environmental management structure. This structure can be made possible after a new Global Environmental Order (CID) is established. The new order should be supported by the international development politics. It also has to be funded in the understanding of the interaction dynamics: ecosystem- culture. The theoretical studies of this work on global environmental Management allowed identifying the main difficulties to be overcome by the CID in order to fulfill its role as a leading actor in the global environmental transformation. The first issue to be considered by the CID is related to the fact that the actual regulation and follow up politics are insufficient. A second difficulty has to do with the very few results obtained on guaranteeing fair exchange of information and technology between Northern and Southern countries.

  15. Synthesis, structure, spectral properties and theoretical studies of two half-sandwich titanium-complexes with adamantoxy ligands

    Czech Academy of Sciences Publication Activity Database

    Varga, Vojtěch; Mach, Karel; Pinkas, Jiří; Kubišta, Jiří; Szarka, K.; Gyepes, R.

    2017-01-01

    Roč. 1142, AUG 2017 (2017), s. 248-254 ISSN 0022-2860 R&D Projects: GA ČR(CZ) GAP207/12/2368; GA ČR(CZ) GA14-08531S Institutional support: RVO:61388955 Keywords : half-sandwich complex * ionic complex * solid-state structure Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Inorganic and nuclear chemistry Impact factor: 1.753, year: 2016

  16. Theoretical model for optical oximetry at the capillary level: exploring hemoglobin oxygen saturation through backscattering of single red blood cells

    Science.gov (United States)

    Liu, Rongrong; Spicer, Graham; Chen, Siyu; Zhang, Hao F.; Yi, Ji; Backman, Vadim

    2017-02-01

    Oxygen saturation (sO2) of red blood cells (RBCs) in capillaries can indirectly assess local tissue oxygenation and metabolic function. For example, the altered retinal oxygenation in diabetic retinopathy and local hypoxia during tumor development in cancer are reflected by abnormal sO2 of local capillary networks. However, it is far from clear whether accurate label-free optical oximetry (i.e., measuring hemoglobin sO2) is feasible from dispersed RBCs at the single capillary level. The sO2-dependent hemoglobin absorption contrast present in optical scattering signal is complicated by geometry-dependent scattering from RBCs. We present a numerical study of backscattering spectra from single RBCs based on the first-order Born approximation, considering practical factors: RBC orientations, size variation, and deformations. We show that the oscillatory spectral behavior of RBC geometries is smoothed by variations in cell size and orientation, resulting in clear sO2-dependent spectral contrast. In addition, this spectral contrast persists with different mean cellular hemoglobin content and different deformations of RBCs. This study shows for the first time the feasibility of, and provides a theoretical model for, label-free optical oximetry at the single capillary level using backscattering-based imaging modalities, challenging the popular view that such measurements are impossible at the single capillary level.

  17. Organic compounds containing methoxy and cyanoacrylic acid: Synthesis, characterization, crystal structures, and theoretical studies

    Energy Technology Data Exchange (ETDEWEB)

    Khalaji, A. D., E-mail: alidkhalaji@yahoo.com [Golestan University, Department of Chemistry, Faculty of Science (Iran, Islamic Republic of); Maddahi, E. [Iran University of Science & Technology, Ms.C Educated, Department of Chemistry (Iran, Islamic Republic of); Dusek, M.; Fejfarova, K. [Institute of Physics of the ASCR, v.v.i. (Czech Republic); Chow, T. J. [Academia Sinica, Institute of Chemistry (China)

    2015-12-15

    Metal-free organic compounds 24-SC ((E)-2-cyano-3-(2,4-dimethoxyphenyl)acrylic acid) and 34-SC ((E)-2-cyano-3-(3,4-dimethoxyphenyl)acrylic acid), containing methoxy groups as a donor and the acrylic acid as an acceptor were synthesized and characterized by CHN, FT-IR, UV-Vis, {sup 1}H-NMR and single crystal X-ray diffraction and used as photosensitizers for the application of dye-sensitized solar cells (DSSC). The sensitizing characteristics of them were evaluated. Both compounds contain the natural molecule, its anionic form and the piperidinium cation and they differ by number of these molecules in the asymmetric unit. To get further insight into the effect of molecular structure on the performance of DSSC, their geometry and energies of HOMO and LUMO were optimized by density functional theory calculation at the B3LYP/6-31G(d) level with Gaussian 03. Overall conversion efficiencies of 0.78 under full sunlight irradiation are obtained for DSSCs based on the new metal-free organic dyes 24-SC and 34-SC.

  18. Genecentric: a package to uncover graph-theoretic structure in high-throughput epistasis data

    OpenAIRE

    Gallant, Andrew; Leiserson, Mark DM; Kachalov, Maxim; Cowen, Lenore J; Hescott, Benjamin J

    2013-01-01

    Background New technology has resulted in high-throughput screens for pairwise genetic interactions in yeast and other model organisms. For each pair in a collection of non-essential genes, an epistasis score is obtained, representing how much sicker (or healthier) the double-knockout organism will be compared to what would be expected from the sickness of the component single knockouts. Recent algorithmic work has identified graph-theoretic patterns in this data that can indicate functional ...

  19. Theoretical foundations of the so-called cross-reference structures

    DEFF Research Database (Denmark)

    Tarp, Sven

    1999-01-01

    A discussion of the concept of "structure" related to the concept of "cross-reference". On the basis of the distribution structures a completely new way of viewing the lexicographical cross-references of all sorts is presented....

  20. Level Set Structure of an Integrable Cellular Automaton

    Directory of Open Access Journals (Sweden)

    Taichiro Takagi

    2010-03-01

    Full Text Available Based on a group theoretical setting a sort of discrete dynamical system is constructed and applied to a combinatorial dynamical system defined on the set of certain Bethe ansatz related objects known as the rigged configurations. This system is then used to study a one-dimensional periodic cellular automaton related to discrete Toda lattice. It is shown for the first time that the level set of this cellular automaton is decomposed into connected components and every such component is a torus.

  1. DEVELOPING MEASURES TO IMPROVE STRENGTH INDICES OF SUPPORTING STRUCTURES FOR HEAD CARS OF DIESEL TRAINS DR1A ON THE BASIS OF EXPERIMENTAL-AND-THEORETICAL WORKS

    Directory of Open Access Journals (Sweden)

    O. M. Bondarev

    2014-11-01

    Full Text Available Purpose. The objective is to determine the stress-strain state of supporting structures of the head car body and the traction transmission unit, which can be created in the operation of emergency situations, and to develop the measures aimed at improving the stress-strain state of these elements. Methodology. In order to achieve this objective, in performing the work an experimental determination of efforts and stress levels in the most loaded elements of supporting structures as well as the traction transmission units was conducted; design models for the theoretical determination of stress and effort levels were developed. Findings. Based on the analysis of the calculation results the best options for the upgrades, which have been put into the basis of proposals aimed at improving the strength indices, were revealed. Originality. Based on the experimental and theoretical studies, scientific monitoring of development works on modernization and improvement of strength indices of supporting structures of head cars of diesel trains DR1A was performed. Practical value. The technical solution to the measures, which are to be carried out beyond the limits of assigned operation lifetime for diesel train of the series specified was developed and transferred to the Ukrzaliznytsia experts to introduce the proposed measures on improving the strength indices.

  2. Theoretical study on the electronic structures and phosphorescent properties of a series of iridium(III) complexes with the different positional N-substitution in the pyridyl moiety

    Energy Technology Data Exchange (ETDEWEB)

    Han, Deming; Hao, Fengqi [School of Life Science and Technology, Changchun University of Science and Technology, Changchun 130022 (China); Tian, Jian [Clean Energy Technology Laboratory, Changchun University of Science and Technology, Changchun 130022 (China); Pang, Chunying; Li, Jingmei [School of Life Science and Technology, Changchun University of Science and Technology, Changchun 130022 (China); Zhao, Lihui, E-mail: zhaolihui@yahoo.com [School of Life Science and Technology, Changchun University of Science and Technology, Changchun 130022 (China); Zhang, Gang [State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023 (China)

    2015-03-15

    The geometry structures, electronic structures, absorption and phosphorescent properties of a series of iridium(III) complexes with the different N-substitution cyclometalating ligand and the same benzyldiphenylphosphine auxiliary ligand have been theoretically investigated by using the density functional theory method. The lowest energy absorption wavelengths are located at 378 nm for A, 430 nm for B, 411 nm for C, 436 nm for D, and 394 nm for E. The introduction of N atom substitution at 1-, 2-, 3-, and 4-positions on the pyridyl moiety of complex A leads to an obvious redshifted absorption. The lowest energy emissions for complexes A–E are localized at 450, 409, 438, 483, and 429 nm, respectively, simulated in CH{sub 2}Cl{sub 2} medium at M052X level. Ionization potential and electron affinity have been calculated to evaluate the injection abilities of holes and electrons into these complexes. For complex C, the calculated results showed that it can possibly possess the larger radiative decay rate (k{sub r}) value than those of other four complexes. It is anticipated that the theoretical studies can provide valuable information for designing new phosphorescent metal complexes of organic light-emitting diodes. - Highlights: • Five Ir(III) complexes have been theoretically investigated. • The effect of N-substitution cyclometalating ligand has been studied. • The complex C possibly possesses the largest radiative decay rate value.

  3. Theoretical analysis of the multiple resonances for many-level spin systems. The four-level spin system of s electron ions subjected to strong microwave fields

    International Nuclear Information System (INIS)

    Popescu, F.F.; Marica, F.

    1994-01-01

    The analytic steady state solutions of master equation for the density matrix of a multilevel spin system in dilute paramagnetic crystals at high temperature, subjected to strong microwave fields, are discussed. These solutions enable to obtain the populations of the levels, and the microwave powers absorbed or emitted by the crystal, in the presence of one, two or more microwave fields. A detailed theoretical study of the maser effects for s electron ions with nuclear spin one-half is carried out. In the case of three frequency correlated strong fields, when 'the spectroscopic' bridge conditions are fulfilled, sensitive detections, or high efficient generations of microwaves of frequency higher than those of the pumping fields are predicted. (author) 16 figs., 16 refs

  4. Perspectives of experimental and theoretical studies of self-organized dust structures in complex plasmas under microgravity conditions

    International Nuclear Information System (INIS)

    Tsytovich, V N

    2015-01-01

    We review research aimed at understanding the phenomena occurring in a complex plasma under microgravity conditions. Some aspects of the work already performed are considered that have not previously been given sufficient attention but which are potentially crucial for future work. These aspects, in particular, include the observation of compact dust structures that are estimated to be capable of confining all components of a dust plasma in a bounded spatial volume; experimental evidence of the nonlinear screening of dust particles; and experimental evidence of the excitation of collective electric fields. In theoretical terms, novel collective attraction processes between likely charged dust particles are discussed and all schemes of the shadowy attraction between dust particles used earlier, including in attempts to interpret observations, are reviewed and evaluated. Dust structures are considered from the standpoint of the current self-organization theory. It is emphasized that phase transitions between states of self-organized systems differ significantly from those in homogeneous states and that the phase diagrams should be constructed in terms of the parameters of a self-organized structure and cannot be constructed in terms of the temperature and density or similar parameters of homogeneous structures. Using the existing theoretical approaches to modeling self-organized structures in dust plasmas, the parameter distribution of a structure is recalculated for a simpler model that includes the quasineutrality condition and neglects diffusion. These calculations indicate that under microgravity conditions, any self-organized structure can contain a limited number of dust particles and is finite in size. The maximum possible number of particles in a structure determines the characteristic inter-grain distance in dust crystals that can be created under microgravity conditions. Crystallization criteria for the structures are examined and the quasispherical

  5. Revisiting verbs of emission: an update on some relevant theoretical accounts of lexical specification and argument structure of emission verbs

    Directory of Open Access Journals (Sweden)

    Natasa Milivojevic

    2016-06-01

    Full Text Available The paper addresses the question of what semantic properties lexicalized in verbs determine their syntactic behavior in intransitive motion events and in resultative constructions in English and Serbian. Special attention is devoted to English and Serbian verbs of emission (specifically verbs of sound emission and partly also verbs of light, smell and substance emission regarding their potential to surface as main verbs in these constructions and to combine with directional phrases within specific morphosyntactic templates (unaccusatives and unergatives. The presented research promotes a theoretical view according to which the established syntactic patterns can be applied across the whole class of verbs of emission to express a full er range of atypical verb meanings in motion events. Theoretical conclusions of the research are also relevant for a wider theoretical description of motion events and resultatives in a cross - linguistic perspective. The paper puts forth additional implica tions regarding the projectionalist approach to semantic verb classes against the theoretical framework of Beth Levin (1993. Finally, the paper considers the relevant points of structurally realized similarities via relevant constructional templates in En glish and in Serbian, as well as some important points of morphosyntactic divergence between the two languages. The conclusions presented aim at a more comprehensive contrastive language typology based on language “framing” parameters.

  6. A theoretical study of the molecular structures and vibrational spectra of the N 2O⋯(HF) 2

    Science.gov (United States)

    de Lima, Nathália B.; Ramos, Mozart N.

    2012-01-01

    Theoretical calculations using both the MP2 and B3LYP levels of calculation with a 6-311++G(3df,3pd) basis set have been performed to determine stable structures and molecular properties for the H-bonded complexes involving nitrous oxide (N 2O) and two HF molecules. Five complex have been characterized as minima since no imaginary frequency was found. Three complex are predicted to be relatively more stable with binding energies varying from 14 kJ mol -1 to 23 kJ mol -1 after BSSE and ZPE corrections. Our calculations have revealed that the second complexation with HF preferably occurs with the first complexed HF molecule, i.e., forming the X⋯H sbnd F⋯H sbnd F skeleton with X = O or N instead the F sbnd H⋯N sbnd N sbnd O⋯H sbnd F one. As expected, the H sbnd F chemical bonds are increased after complexation due to intermolecular charge transfer from "n" isolated pair of the X atom (X = N, O or F) to the σ ∗ anti-bonding orbital of HF. For the strongly bounded complex, the doubly complexed HF molecule acts as a bridge between the two end molecules while transferring electrons from N 2O to HF. Both possess the same amount of residual charge but with opposite signs. The H sbnd F stretching frequency of the monoprotic acid is shifted downward after complexation whereas its IR intensity is much enhanced. This increase has been adequately interpreted in terms of equilibrium hydrogen charge and charge-flux associated to the H sbnd F stretching using the CCFOM model for infrared intensities. This procedure has also allowed to analyze the new vibrational modes arising upon H-bond formation, especially those associated with the out-of-plane and in-plane HF bending modes, which are pure rotations in the HF isolated molecule.

  7. Spectrum of Singly Charged Uranium (U II : Theoretical Interpretation of Energy Levels, Partition Function and Classified Ultraviolet Lines

    Directory of Open Access Journals (Sweden)

    Ali Meftah

    2017-06-01

    Full Text Available In an attempt to improve U II analysis, the lowest configurations of both parities have been interpreted by means of the Racah-Slater parametric method, using Cowan codes. In the odd parity, including the ground state, 253 levels of the interacting configurations 5 f 3 7 s 2 + 5 f 3 6 d 7 s + 5 f 3 6 d 2 + 5 f 4 7 p + 5 f 5 are interpreted by 24 free parameters and 64 constrained ones, with a root mean square (rms deviation of 60 cm − 1 . In the even parity, the four known configurations 5 f 4 7 s , 5 f 4 6 d , 5 f 2 6 d 2 7 s , 5 f 2 6 d 7 s 2 and the unknown 5 f 2 6 d 3 form a basis for interpreting 125 levels with a rms deviation of 84 cm − 1 . Due to perturbations, the theoretical description of the higher configurations 5 f 3 7 s 7 p + 5 f 3 6 d 7 p remains unsatisfactory. The known and predicted levels of U II are used for a determination of the partition function. The parametric study led us to a re-investigation of high resolution ultraviolet spectrum of uranium recorded at the Meudon Observatory in the late eighties, of which the analysis was unachieved. In the course of the present study, a number of 451 lines of U II has been classified in the region 2344 –2955 Å. One new level has been established as 5 f 3 6 d 7 p ( 4 I 6 K ( J = 5.5 at 39113.98 ± 0.1 cm − 1 .

  8. High pressure structural behavior of YGa2: A combined experimental and theoretical study

    International Nuclear Information System (INIS)

    Sekar, M.; Shekar, N.V. Chandra; Babu, R.; Sahu, P. Ch.; Sinha, A.K.; Upadhyay, Anuj; Singh, M.N.; Babu, K. Ramesh; Appalakondaiah, S.; Vaitheeswaran, G.; Kanchana, V.

    2015-01-01

    High pressure structural stability studies were carried out on YGa 2 (AlB 2 type structure at NTP, space group P6/mmm) up to a pressure of ~35 GPa using both laboratory based rotating anode and synchrotron X-ray sources. An isostructural transition with reduced c/a ratio, was observed at ~6 GPa and above ~17.5 GPa, the compound transformed to orthorhombic structure. Bulk modulus B 0 for the parent and high pressure phases were estimated using Birch–Murnaghan and modified Birch–Murnaghan equation of state. Electronic structure calculations based on projector augmented wave method confirms the experimentally observed two high pressure structural transitions. The calculations also reveal that the ‘Ga’ networks remains as two dimensional in the high pressure isostructural phase, whereas the orthorhombic phase involves three dimensional networks of ‘Ga’ atoms interconnected by strong covalent bonds. - Graphical abstract: High pressure X-ray diffraction patterns of YGa 2 up to ~35 GPa shows an isostructural phase transition at ~5 GPa and transition to an orthorhombic structure ~14 GPa. - Highlights: • High pressure structural stability studies were carried out on YGa 2 up to 35 GPa. • An isostructural transition with reduced c/a ratio was observed above 6 GPa. • Above 17.5 GPa, the compound transformed to orthorhombic structure. • PAW based electronic structure calculations have been carried out. • Calculations confirm the experimentally observed structural transitions

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

    International Nuclear Information System (INIS)

    Dewan, Namrata; Sreenivas, K; Gupta, Vinay

    2008-01-01

    High-frequency surface acoustic wave (SAW) devices based on diamond substrate are useful because of their very high SAW velocity. In the present work, SAW propagation characteristics, such as phase velocity, coupling coefficient and temperature coefficient of delay (TCD) of a TeO 2 /ZnO/diamond-layered structure, are examined using theoretical calculations. The ZnO/diamond bi-layer structure is found to exhibit a high positive TCD value. A zero TCD device structure is obtained after integration with a TeO 2 over layer having a negative TCD value. Introduction of a non-piezoelectric TeO 2 over layer on the bi-layer structure (ZnO/diamond) increases the coupling coefficient. A relatively low thickness of TeO 2 thin film (∼(1.6–3.1) × 10 −3 λ) is required to achieve temperature-stable SAW devices based on diamond

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

    Science.gov (United States)

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

    2008-08-01

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

  11. A theoretical analysis of ballistic electron emission microscopy: band structure effects and attenuation lengths

    International Nuclear Information System (INIS)

    Andres, P.L. de; Reuter, K.; Garcia-Vidal, F.J.; Flores, F.; Hohenester, U.; Kocevar, P.

    1998-01-01

    Using quantum mechanical approach, we compute the ballistic electron emission microscopy current distribution in reciprocal space to compare experimental and theoretical spectroscopic I(V) curves. In the elastic limit, this formalism is a 'parameter free' representation of the problem. At low voltages, low temperatures, and for thin metallic layers, the elastic approximation is enough to explain the experiments (ballistic conditions). At low temperatures, inelastic effects can be taken into account approximately by introducing an effective electron-electron lifetime as an imaginary part in the energy. Ensemble Monte Carlo calculations were also performed to obtain ballistic electron emission microscopy currents in good agreement with the previous approach. (author)

  12. Special course on modern theoretical and experimental approaches to turbulent flow structure and its modelling

    Energy Technology Data Exchange (ETDEWEB)

    1987-08-01

    The large eddy concept in turbulent modeling and techniques for direct simulation are discussed. A review of turbulence modeling is presented along with physical and numerical aspects and applications. A closure model for turbulent flows is presented and routes to chaos by quasi-periodicity are discussed. Theoretical aspects of transition to turbulence by space/time intermittency are covered. The application to interpretation of experimental results of fractal dimensions and connection of spatial temporal chaos are reviewed. Simulation of hydrodynamic flow by using cellular automata is discussed.

  13. Electronic structure of Ni{sub 2}TiAl: Theoretical aspects and Compton scattering measurement

    Energy Technology Data Exchange (ETDEWEB)

    Sahariya, Jagrati [Department of Physics, University College of Science, M.L. Sukhadia University, Durga Nursery Road, Udaipur 313001, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Durga Nursery Road, Udaipur 313001, Rajasthan (India)

    2012-11-01

    In this paper, we report electron momentum density of Ni{sub 2}TiAl alloy using an in-house 20 Ci {sup 137}Cs (661.65 keV) Compton spectrometer. The experimental data have been analyzed in terms of energy bands and density of states computed using linear combination of atomic orbitals (LCAO) method. In the LCAO computations, we have considered local density approximation, generalized gradient approximation and recently developed second order generalized gradient approximation within the frame work of density functional theory. Anisotropies in theoretical Compton profiles along [1 0 0], [1 1 0] and [1 1 1] directions are also explained in terms of energy bands.

  14. General theoretical description of angle-resolved photoemission spectroscopy of van der Waals structures

    Science.gov (United States)

    Amorim, B.

    2018-04-01

    We develop a general theory to model the angle-resolved photoemission spectroscopy (ARPES) of commensurate and incommensurate van der Waals (vdW) structures, formed by lattice mismatched and/or misaligned stacked layers of two-dimensional materials. The present theory is based on a tight-binding description of the structure and the concept of generalized umklapp processes, going beyond previous descriptions of ARPES in incommensurate vdW structures, which are based on continuous, low-energy models, being limited to structures with small lattice mismatch/misalignment. As applications of the general formalism, we study the ARPES bands and constant energy maps for two structures: twisted bilayer graphene and twisted bilayer MoS2. The present theory should be useful in correctly interpreting experimental results of ARPES of vdW structures and other systems displaying competition between different periodicities, such as two-dimensional materials weakly coupled to a substrate and materials with density wave phases.

  15. Theoretical study of the structure of a Ga{sub 6}N{sub 6} cluster

    Energy Technology Data Exchange (ETDEWEB)

    Song Bin; Cao Peilin; Li Baoxing

    2003-08-25

    The structures and energies of a Ga{sub 6}N{sub 6} cluster have been calculated using a full-potential linear-muffin-tin-orbital (FP-LMTO) method, combined with molecular dynamics and simulated annealing techniques. We obtained 19 structures for a Ga{sub 6}N{sub 6} cluster. The most stable structure we obtained is a C{sub s} three-dimensional structure with a N{sub 2} and N{sub 3} subunits. The calculated results show that the existence of strong N-N bonds still dominates the structure of a Ga{sub 6}N{sub 6} cluster, supporting the previous result made by Kandalam et al. [J. Phys. Chem. B 106 (2002) 1945]. Through the calculation of the density of states we found that the most stable structure of Ga{sub 6}N{sub 6} clusters presented semiconductor-like properties.

  16. Using of Structural Equation Modeling Techniques in Cognitive Levels Validation

    Directory of Open Access Journals (Sweden)

    Natalija Curkovic

    2012-10-01

    Full Text Available When constructing knowledge tests, cognitive level is usually one of the dimensions comprising the test specifications with each item assigned to measure a particular level. Recently used taxonomies of the cognitive levels most often represent some modification of the original Bloom’s taxonomy. There are many concerns in current literature about existence of predefined cognitive levels. The aim of this article is to investigate can structural equation modeling techniques confirm existence of different cognitive levels. For the purpose of the research, a Croatian final high-school Mathematics exam was used (N = 9626. Confirmatory factor analysis and structural regression modeling were used to test three different models. Structural equation modeling techniques did not support existence of different cognitive levels in this case. There is more than one possible explanation for that finding. Some other techniques that take into account nonlinear behaviour of the items as well as qualitative techniques might be more useful for the purpose of the cognitive levels validation. Furthermore, it seems that cognitive levels were not efficient descriptors of the items and so improvements are needed in describing the cognitive skills measured by items.

  17. 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.

  18. Theoretical study of atomic structure of Z

    International Nuclear Information System (INIS)

    Guennou, Helene.

    1983-05-01

    This thesis presents a theoretical method for atomic-structure calculations (energy levels, wave functions, oscillator strengths): it is a modified Hartree-Fock method including the spin-orbit interaction in the variationnal process. Two applications are first described: one concerning the resonance lines of the Krypton isoelectronic sequence, the other having for purpose the interpretation of Lsub(α) and Lsub(β) satellites in Copper. A description is made of an original collisional-radiative model, which makes use of the preceding method, and allows to calculate the populations of a great number of ionic excited levels in a plasma. This model is used in a detailed study of the Al 10+ Lithium -like ion spectrum. It is able to explain the apparition of inversion populations for some special electronic densities and temperatures, for example between the levels corresponding to the transitions observed at 103.8, 105.7 and 154.7 A [fr

  19. Measuring subjective meaning structures by the laddering method: Theoretical considerations and methodological problems

    DEFF Research Database (Denmark)

    Grunert, Klaus G.; Grunert, Suzanne C.

    1995-01-01

    Starting from a general model of measuring cognitive structures for predicting consumer behaviour, we discuss laddering as a possible method to obtain estimates of consumption-relevant cognitive structures which will have predictive validity. Four criteria for valid measurement are derived and ap...

  20. Experimental and Theoretical Study on Influence of Different Charging Structures on Blasting Vibration Energy

    Directory of Open Access Journals (Sweden)

    Wenbin Gu

    2015-01-01

    Full Text Available As an important parameter in blasting design, charging structure directly influences blasting effect. Due to complex conditions of this blasting and excavating engineering in Jiangsu, China, the authors carried out comparative researches with coupling structure, air-decoupling structure, and water-decoupling structure. After collecting, comparing, and analyzing produced signals on blasting vibration, the authors summarized that when proportional distances are the same, water-decoupling structure can reduce instantaneous energy of blasting vibration more effectively with more average rock fragmentation and less harm of dust. From the perspective of impedance matching, the present paper analyzed influence of charging structure on blasting vibration energy, demonstrating that impedance matching relationship between explosive and rock changes because of different charging structures. Through deducing relationship equation that meets the impedance matching of explosive and rock under different charging structures, the research concludes that when blasting rocks with high impedance, explosive with high impedance can better transmits blasting energy. Besides, when employing decoupling charging, there exists a reasonable decoupling coefficient helping realize impedance matching of explosive and rock.

  1. The Low Energy Level Structure of {sup 191}lr

    Energy Technology Data Exchange (ETDEWEB)

    Malmskog, S G; Berg, V [AB Atomenergi, Nykoeping (Sweden); [Inst. of Physics, U niv. of Stockholm (Sweden); Baecklin, A; Hedin, G [Inst. of Physics, Univ. of Upp sala (Sweden)

    1970-02-15

    The decay of {sup 191}Pt to {sup 191}Ir has been investigated using Ge(Li)-detectors and a double focusing beta spectrometer. 35 transitions were observed and most of them were placed in a level scheme. Special attention was given to the low energy level band structure. Several multipolarity mixing ratios were determined from L-subshell ratio measurements. Using the delayed coincidence technique the half-life of the 179.05 keV level was measured to 40 {+-} 12 psec. The low level decay properties are discussed in terms of the Nilsson model with the inclusion of Coriolis coupling.

  2. Theoretical analysis of the structural phase transformation in the ZnO under high pressure

    Science.gov (United States)

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

    2018-05-01

    We report a phenomenological model based calculation of pressure-induced structural phase transition and elastic properties of ZnO compound. Gibb's free energy is obtained as a function of pressure by applying an effective inter ionic interaction potential, which includes the long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach. From the present study, we predict a structural phase transition from ZnS structure (B3) to NaCl structure (B1) at 8.5 GPa. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of ZnS type structure family.

  3. Theoretical prediction of low-density hexagonal ZnO hollow structures

    Energy Technology Data Exchange (ETDEWEB)

    Tuoc, Vu Ngoc, E-mail: tuoc.vungoc@hust.edu.vn [Institute of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi (Viet Nam); Huan, Tran Doan [Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269-3136 (United States); Thao, Nguyen Thi [Institute of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi (Viet Nam); Hong Duc University, 307 Le Lai, Thanh Hoa City (Viet Nam); Tuan, Le Manh [Hong Duc University, 307 Le Lai, Thanh Hoa City (Viet Nam)

    2016-10-14

    Along with wurtzite and zinc blende, zinc oxide (ZnO) has been found in a large number of polymorphs with substantially different properties and, hence, applications. Therefore, predicting and synthesizing new classes of ZnO polymorphs are of great significance and have been gaining considerable interest. Herein, we perform a density functional theory based tight-binding study, predicting several new series of ZnO hollow structures using the bottom-up approach. The geometry of the building blocks allows for obtaining a variety of hexagonal, low-density nanoporous, and flexible ZnO hollow structures. Their stability is discussed by means of the free energy computed within the lattice-dynamics approach. Our calculations also indicate that all the reported hollow structures are wide band gap semiconductors in the same fashion with bulk ZnO. The electronic band structures of the ZnO hollow structures are finally examined in detail.

  4. Characterization of the Valence and Conduction Band Levels of n = 1 2D Perovskites: A Combined Experimental and Theoretical Investigation

    KAUST Repository

    Silver, Scott

    2018-02-13

    This study presents a combined experimental and theoretical study of the electronic structure of two 2D metal halide perovskite films. Ultraviolet and inverse photoemission spectroscopies are performed on solution-processed thin films of the n = 1 layered perovskite butylammonium lead iodide and bromide, BA2PbI4 and BA2PbBr4, characterized by optical absorption and X-ray diffraction, to determine their valence and conduction band densities of states, transport gaps, and exciton binding energies. The electron spectroscopy results are compared with the densities of states determined by density functional theory calculations. The remarkable agreement between experiment and calculation enables a detailed identification and analysis of the organic and inorganic contributions to the valence and conduction bands of these two hybrid perovskites. The electron affinity and ionization energies are found to be 3.1 and 5.8 eV for BA2PbI4, and 3.1 and 6.5 eV for BA2PbBr4. The exciton binding energies are estimated to be 260 and 300 meV for the two materials, respectively. The 2D lead iodide and bromide perovskites exhibit significantly less band dispersion and a larger density of states at the band edges than the 3D analogs. The effects of using various organic ligands are also discussed.

  5. Theoretical Exploration of Various Lithium Peroxide Crystal Structures in a Li-Air Battery

    Directory of Open Access Journals (Sweden)

    Kah Chun Lau

    2015-01-01

    Full Text Available We describe a series of metastable Li2O2 crystal structures involving different orientations and displacements of the O22− peroxy ions based on the known Li2O2 crystal structure. Within the vicinity of the chemical potential ΔG ~ 0.20 eV/Li from the thermodynamic ground state of the Li2O2 crystal structure (i.e., Föppl structure, all of these newly found metastable Li2O2 crystal structures are found to be insulating and high-k materials, and they have a common unique signature of an O22− O-O vibration mode (ω ~ 799–865 cm−1, which is in the range of that commonly observed in Li-air battery experiments, regardless of the random O22− orientations and the symmetry in the crystal lattice. From XRD patterns analysis, the commercially available Li2O2 powder is confirmed to be the thermodynamic ground state Föppl-like structure. However, for Li2O2 compounds that are grown electrochemically under the environment of Li-O2 cells, we found that the XRD patterns alone are not sufficient for structural identification of these metastable Li2O2 crystalline phases due to the poor crystallinity of the sample. In addition, the commonly known Raman signal of O22− vibration mode is also found to be insufficient to validate the possible existence of these newly predicted Li2O2 crystal structures, as all of them similarly share the similar O22− vibration mode. However considering that the discharge voltage in most Li-O2 cells are typically several tenths of an eV below the thermodynamic equilibrium for the formation of ground state Föppl structure, the formation of these metastable Li2O2 crystal structures appears to be thermodynamically feasible.

  6. Theoretical Analysis of Moving Reference Planes Associated with Unit Cells of Nonreciprocal Lossy Periodic Transmission-Line Structures

    Directory of Open Access Journals (Sweden)

    S. Lamultree

    2017-04-01

    Full Text Available This paper presents a theoretical analysis of moving reference planes associated with unit cells of nonreciprocal lossy periodic transmission-line structures (NRLSPTLSs by the equivalent bi-characteristic-impedance transmission line (BCITL model. Applying the BCITL theory, only the equivalent BCITL parameters (characteristic impedances for waves propagating in forward and reverse directions and associated complex propagation constants are of interest. An infinite NRLSPTLS is considered first by shifting a reference position of unit cells along TLs of interest. Then, a semi-infinite terminated NRLSPTLS is investigated in terms of associated load reflection coefficients. It is found that the equivalent BCITL characteristic impedances of the original and shifted unit cells are mathematically related by the bilinear transformation. In addition, the associated load reflection coefficients of both unit cells are mathematically related by the bilinear transformation. However, the equivalent BCITL complex propagation constants remain unchanged. Numerical results are provided to show the validity of the proposed theoretical analysis.

  7. Prediction by graph theoretic measures of structural effects in proteins arising from non-synonymous single nucleotide polymorphisms.

    Directory of Open Access Journals (Sweden)

    Tammy M K Cheng

    Full Text Available Recent analyses of human genome sequences have given rise to impressive advances in identifying non-synonymous single nucleotide polymorphisms (nsSNPs. By contrast, the annotation of nsSNPs and their links to diseases are progressing at a much slower pace. Many of the current approaches to analysing disease-associated nsSNPs use primarily sequence and evolutionary information, while structural information is relatively less exploited. In order to explore the potential of such information, we developed a structure-based approach, Bongo (Bonds ON Graph, to predict structural effects of nsSNPs. Bongo considers protein structures as residue-residue interaction networks and applies graph theoretical measures to identify the residues that are critical for maintaining structural stability by assessing the consequences on the interaction network of single point mutations. Our results show that Bongo is able to identify mutations that cause both local and global structural effects, with a remarkably low false positive rate. Application of the Bongo method to the prediction of 506 disease-associated nsSNPs resulted in a performance (positive predictive value, PPV, 78.5% similar to that of PolyPhen (PPV, 77.2% and PANTHER (PPV, 72.2%. As the Bongo method is solely structure-based, our results indicate that the structural changes resulting from nsSNPs are closely associated to their pathological consequences.

  8. The experimental and theoretical investigations on the structure of the gadolinium-lead-tellurate glasses

    Energy Technology Data Exchange (ETDEWEB)

    Rada, S., E-mail: Simona.Rada@phys.utcluj.ro [Physics Department, Technical University of Cluj-Napoca, 400641 Cluj-Napoca (Romania); Culea, E.; Rada, M. [Physics Department, Technical University of Cluj-Napoca, 400641 Cluj-Napoca (Romania)

    2011-08-15

    Highlights: {yields} Pronounced affinities of the lead and gadolinium ions towards [TeO{sub 3}] structural units. {yields} The reorganization of the tellurate structural units and the formation of new [Te{sub 3}O{sub 8}]{sup -4} and [Te{sub 6}O{sub 15}]{sup -6} structural units. {yields} Pb{sub 2}Te{sub 3}O{sub 8} and Gd{sub 2}Te{sub 6}O{sub 15} crystalline phases. - Abstract: The purpose of this paper was to approach the structure of gadolinium-lead-tellurate glasses with compositions xGd{sub 2}O{sub 3} (100 - x)[7TeO{sub 2}.3PbO], x = 0-90 mol% using the X-ray diffraction, DFT calculations, FTIR, EPR and UV-VIS spectroscopy. Our results show that the doping with gadolinium ions will deform the Te-O-Te linkages, will affect the length of Te=O bonds and the accommodation of the network with excess of oxygen will be realized by the reorganization of the tellurate structural units. These affinities pronounced of the lead and gadolinium cations towards tellurium atoms yield the formation of the Pb{sub 2}Te{sub 3}O{sub 8} and Gd{sub 2}Te{sub 6}O{sub 15} crystalline phases because tellurate structural units can adopt a variety of structures due to the presence of the lone-pair electrons.

  9. Theoretical, methodological and methodical bases of structural policy of territorial subjects of the russian federation

    Directory of Open Access Journals (Sweden)

    Valentina Sergeevna Antonyuk

    2013-03-01

    Full Text Available In this article, the maintenance of the various points of view on a category «the structural policy» is revealed. The sight of authors of the article is reflected: the structural policy is understood as a subsystem of a social and economic policy of the state, called to carry out function managing by development of branches of the economy together with private business, distributions of financial resources between sectors, control over use of the given money resources with a view of, actual for a certain historical stage, by use of administrative, standard and financial tools of regulation. The methodological basis of a structural policy is defined, functions with that end in view reveal, the target system, subjects and objects, and also are specified principles and classification of tools of a structural policy. By sight authors, regional branch shifts which promote progressivechanges of branch structure of a region in directions of formation V and VI technological ways, increase of a diversification of manufacture by stimulation of innovative changes should become a target reference point of a structural policy. The most sensitiveto tactical both technological fluctuations and vulnerablein the economic plan are monospecialized regions. In this connection, the technique of carrying out of a structural policy in monospecialized subjects of the Russian Federation taking into account shifts in branches of their industrial specializations is offered.

  10. Structural level set inversion for microwave breast screening

    International Nuclear Information System (INIS)

    Irishina, Natalia; Álvarez, Diego; Dorn, Oliver; Moscoso, Miguel

    2010-01-01

    We present a new inversion strategy for the early detection of breast cancer from microwave data which is based on a new multiphase level set technique. This novel structural inversion method uses a modification of the color level set technique adapted to the specific situation of structural breast imaging taking into account the high complexity of the breast tissue. We only use data of a few microwave frequencies for detecting the tumors hidden in this complex structure. Three level set functions are employed for describing four different types of breast tissue, where each of these four regions is allowed to have a complicated topology and to have an interior structure which needs to be estimated from the data simultaneously with the region interfaces. The algorithm consists of several stages of increasing complexity. In each stage more details about the anatomical structure of the breast interior is incorporated into the inversion model. The synthetic breast models which are used for creating simulated data are based on real MRI images of the breast and are therefore quite realistic. Our results demonstrate the potential and feasibility of the proposed level set technique for detecting, locating and characterizing a small tumor in its early stage of development embedded in such a realistic breast model. Both the data acquisition simulation and the inversion are carried out in 2D

  11. Theoretical studies of the structures and local aromaticity of conjugated polycyclic hydrocarbons using three aromatic indices

    Science.gov (United States)

    Sakai, Shogo; Kita, Yuki

    2013-07-01

    The structures and local aromaticity of some conjugated polycyclic hydrocarbons (from the butadienoid, acene, and phenylene series) are studied using ab initio MO and density functional methods. The aromaticities of the molecules are estimated using three indices: the nucleus-independent chemical shift (NICS), the harmonic oscillator model of aromaticity (HOMA), and the index of deviation from aromaticity (IDA). Assessment of the relationships between the structures and the aromatic indices shows that the IDA values correspond best to the characteristics of the conjugated polycyclic hydrocarbon structures.

  12. Structural, theoretical and experimental models of photosynthetic antennas, donors and acceptors

    International Nuclear Information System (INIS)

    Barkigia, K.M.; Chantranupong, L.; Fajer, J.; Kehres, L.A.; Smith, K.M.

    1989-01-01

    Theoretical calculations, based on recent x-ray studies of bacterial reaction centers, suggest that the light-absorption properties of the special pair phototraps in bacteria are controlled by the interplanar spacing between the bacteriochlorophyll subunits that constitute the special pairs. The calculations offer attractively simple explanations for the range of absorption spectra exhibited by photosynthetic bacteria. The wide range of (bacterio)chlorophyll skeletal conformations revealed by x-ray diffraction studies raise the intriguing possibility that different conformations, imposed by protein constraints, can modulate the light-absorption and redox properties of the chromophores in vivo. Electron-nuclear double resonance data obtained for the primary acceptors in green plants suggest specific substituent orientations and hydrogen bonding that may help optimize the orientations of the acceptors relative to the donors

  13. Theoretical investigation of structural and electronic properties of ultrathin nickle nanowire

    Energy Technology Data Exchange (ETDEWEB)

    Sing, Deobrat; Sonvane, Y. A. [Department of Applied Physics, S. V. National Institute of Technology, Surat, 395007 (India)

    2016-04-13

    We have performed first principles calculations for structural and electronic properties of ultrathin Nickle nanowire. We have systematically investigated the equilibrium structure and electronic properties of 4-Ni square, 5-Ni pentagonal, 5- Ni Pyramidal, 6- Ni pentagonal, 6-Ni Hexagonal and 7-Ni Hexagonal structure nanowires having different cross-sections with 4-7 Ni atoms per unit cell. The structural properties of the studied Ni nanowires were greatly different from those of face centered cubic bulk Ni. For each wire the equilibrium lattice constant was obtained. In the present result all the nanowires are found to be metallic. The density of charge revealed delocalized metallic bonding for all studied Ni nanowires.

  14. The Electromagnetic and Mechanical Properties of Structural Composites: A Theoretical and Experimental Design Study

    Science.gov (United States)

    2014-08-22

    use a large variety of structural grade woven fabrics. These fabrics vary in fiber type (e.g. glass, carbon, kevlar or aramid), thickness, weight and...polymer resin (e.g. thermosets such as epoxy , vinyl ester or polyester) to create a FRP structure that satisfies the mechanical requirements of the...two were a single ply of the same woven fabrics infused with an epoxy vinyl ester resin (Derakane 510A) and cured. To create the infused samples, we

  15. Theoretical study of band structure of odd-mass {sup 115,117}I isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Dhanvir, E-mail: singh1472phy@gmail.com; Kumar, Amit, E-mail: akbcw2@gmail.com; Sharma, Chetan, E-mail: chetan24101985@gmail.com [Research Scholar, Department of Physics and Electronics, University of Jammu, Jammu-180006 (India); Singh, Suram, E-mail: suramsingh@gmail.com [Assistant Professor, Department of Physics, Govt. Degree College, Kathua-184101 (India); Bharti, Arun, E-mail: arunbharti-2003@yahoo.co.in [Professor, Department of Physics and Electronics, University of Jammu, Jammu-180006 (India)

    2016-05-06

    By using the microscopic approach of Projected Shell Model (PSM), negative-parity band structures of odd mass neutron-rich {sup 115,117}I nuclei have been studied with the deformed single-particle states generated by the standard Nilsson potential. For these isotopes, the band structures have been analyzed in terms of quasi-particles configurations. The phenomenon of back bending in moment of inertia is also studied in the present work.

  16. A theoretical model of the tridimensional structure of Bacillus thuringiensis subsp. medellin Cry 11Bb toxin deduced by homology modelling

    Directory of Open Access Journals (Sweden)

    Gutierrez Pablo

    2001-01-01

    Full Text Available Cry11Bb is an insecticidal crystal protein produced by Bacillus thuringiensis subsp. medellin during its stationary phase; this ¶-endotoxin is active against dipteran insects and has great potential for mosquito borne disease control. Here, we report the first theoretical model of the tridimensional structure of a Cry11 toxin. The tridimensional structure of the Cry11Bb toxin was obtained by homology modelling on the structures of the Cry1Aa and Cry3Aa toxins. In this work we give a brief description of our model and hypothesize the residues of the Cry11Bb toxin that could be important in receptor recognition and pore formation. This model will serve as a starting point for the design of mutagenesis experiments aimed to the improvement of toxicity, and to provide a new tool for the elucidation of the mechanism of action of these mosquitocidal proteins.

  17. Theoretical study of structures of Ga{sub 5}N{sub 5} cluster

    Energy Technology Data Exchange (ETDEWEB)

    Song Bin; Cao Peilin

    2002-12-23

    The structures and energies of a Ga{sub 5}N{sub 5} cluster have been calculated using a full-potential linear-muffin-tin-orbital (FP-LMTO) method, combined with molecular dynamics technique. Twenty-four structures for a Ga{sub 5}N{sub 5} cluster have been obtained. The most stable structure is a C{sub 1} planar structure with a N{sub 3} subunit. The Ga{sub 5}N{sub 5} clusters show a preference for a N{sub 3} subunit, revealing the same behavior as in the Ga{sub 3}N{sub 3} and Ga{sub 4}N{sub 4} clusters. The existence of strong N-N bonds dominates the structure of a Ga{sub 5}N{sub 5} cluster. Through the calculation of the density of states we found that the most stable structure of Ga{sub 5}N{sub 5} clusters presented semiconductor-like properties.

  18. Fluid/structure interaction in BERDYNE (Level 4)

    International Nuclear Information System (INIS)

    Fox, M.J.H.

    1988-02-01

    A fluid-structure interaction capability has been developed for Level 4 of the finite element dynamics code BERDYNE, as part of the BERSAFE structural analysis system. This permits analysis of small amplitude free or forced vibration of systems comprising elastic structural components and inviscid volumes of possibly compressible fluid. Free fluid surfaces under the influence of gravity may be present. The formulation chosen uses the rigid walled fluid modes, calculated in a preliminary stage, as a basis for description of the coupled system, providing symmetric system matrices for which efficient solution procedures are available. The inclusion of the fluid modal variables within the system matrices is carried out through the use of the BERDYNE 'substructuring' feature, which allows the inclusion of very general 'super-elements' among the normal structural elements. The program also has a seismic analysis capability, used for the analysis of fluid-structure systems subjected to a specified support acceleration time history. In this case analysis is carried out in terms of relative structural motions, but absolute fluid pressures. Application of the BERDYNE fluid/structure interaction capability to some simple test cases produced results in good agreement with results obtained by analytic or independent numerical techniques. Full instructions on the use of the facility will be included in the BERDYNE Level 4 documentation. Interim documentation for the pre-release version is available from the author. (author)

  19. Investigating the Theoretical Structure of the DAS-II Core Battery at School Age Using Bayesian Structural Equation Modeling

    Science.gov (United States)

    Dombrowski, Stefan C.; Golay, Philippe; McGill, Ryan J.; Canivez, Gary L.

    2018-01-01

    Bayesian structural equation modeling (BSEM) was used to investigate the latent structure of the Differential Ability Scales-Second Edition core battery using the standardization sample normative data for ages 7-17. Results revealed plausibility of a three-factor model, consistent with publisher theory, expressed as either a higher-order (HO) or a…

  20. Low-lying level structure of 73Kr

    International Nuclear Information System (INIS)

    Moltz, D.M.; Robertson, J.D.; Norman, E.B.; Burde, J.; Beausang, C.W.

    1993-01-01

    We have used the 40 Ca( 36 Ar, 2pn) reaction to study the low-lying level structure of 73 Kr. By utilizing a bombarding energy at the Coulomb barrier, the relative cross section for this channel was enhanced to a few percent of the total reaction cross section. Levels in 73 Kr were assigned based primarily upon observed neutron-gamma-gamma coincidences and upon comparisons of these newly assigned transition cross sections with those from known nuclei. (orig.)

  1. Multivariate information-theoretic measures reveal directed information structure and task relevant changes in fMRI connectivity.

    Science.gov (United States)

    Lizier, Joseph T; Heinzle, Jakob; Horstmann, Annette; Haynes, John-Dylan; Prokopenko, Mikhail

    2011-02-01

    The human brain undertakes highly sophisticated information processing facilitated by the interaction between its sub-regions. We present a novel method for interregional connectivity analysis, using multivariate extensions to the mutual information and transfer entropy. The method allows us to identify the underlying directed information structure between brain regions, and how that structure changes according to behavioral conditions. This method is distinguished in using asymmetric, multivariate, information-theoretical analysis, which captures not only directional and non-linear relationships, but also collective interactions. Importantly, the method is able to estimate multivariate information measures with only relatively little data. We demonstrate the method to analyze functional magnetic resonance imaging time series to establish the directed information structure between brain regions involved in a visuo-motor tracking task. Importantly, this results in a tiered structure, with known movement planning regions driving visual and motor control regions. Also, we examine the changes in this structure as the difficulty of the tracking task is increased. We find that task difficulty modulates the coupling strength between regions of a cortical network involved in movement planning and between motor cortex and the cerebellum which is involved in the fine-tuning of motor control. It is likely these methods will find utility in identifying interregional structure (and experimentally induced changes in this structure) in other cognitive tasks and data modalities.

  2. High-pressure behaviour of selenium-based spinels and related structures - an experimental and theoretical study

    International Nuclear Information System (INIS)

    Waskowska, A; Gerward, L; Olsen, J Staun; Feliz, M; Llusar, R; Gracia, L; Marques, M; Recio, J M

    2004-01-01

    The high-pressure structural behaviour of the cubic spinel CdCr 2 Se 4 (space group Fd3barm) and tetragonal CdGa 2 Se 4 (I4bar) has been investigated experimentally and theoretically in order to understand the large difference in compressibility between the two selenides. The experimental values of the bulk modulus for these compounds are 101(2) and 48(2) GPa, respectively. These values compare well with 92 and 44 GPa obtained from first-principles calculations based on the density functional theory formalism. The observed difference in compressibility between the cubic and tetragonal structures can be understood in terms of polyhedral analysis. In a hypothetical cubic spinel structure Fd3barm), the calculated bulk modulus for CdGa 2 Se 4 is 85 GPa. This value together with the experimental and theoretical results for CdCr 2 Se 4 suggest that the selenium-based cubic spinels should have a bulk modulus about 100 GPa, which is half the value found for the oxide spinels

  3. Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory

    Science.gov (United States)

    İnkaya, Ersin; Dinçer, Muharrem; Şahan, Emine; Yıldırım, İsmail

    2013-10-01

    In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-IR, 1H NMR, 13C NMR) of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z = 2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) and 6-311++G(d,p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d,p) level. The theoretical results showed an excellent agreement with the experimental values.

  4. Theoretical and experimental analysis of the structural pattern responsible for the iridescence of Morpho butterflies.

    Science.gov (United States)

    Siddique, Radwanul Hasan; Diewald, Silvia; Leuthold, Juerg; Hölscher, Hendrik

    2013-06-17

    Morpho butterflies are well-known for their iridescence originating from nanostructures in the scales of their wings. These optical active structures integrate three design principles leading to the wide angle reflection: alternating lamellae layers, "Christmas tree" like shape, and offsets between neighboring ridges. We study their individual effects rigorously by 2D FEM simulations of the nanostructures of the Morpho sulkowskyi butterfly and show how the reflection spectrum can be controlled by the design of the nanostructures. The width of the spectrum is broad (≈ 90 nm) for alternating lamellae layers (or "brunches") of the structure while the "Christmas tree" pattern together with a height offset between neighboring ridges reduces the directionality of the reflectance. Furthermore, we fabricated the simulated structures by e-beam lithography. The resulting samples mimicked all important optical features of the original Morpho butterfly scales and feature the intense blue iridescence with a wide angular range of reflection.

  5. Optical gain in InAs/InGaAs quantum-dot structures: Experiments and theoretical model

    International Nuclear Information System (INIS)

    Eliseev, P G; Li, H; Liu, G T; Stintz, A; Newell, T C; Lester, L E; Malloy, K J

    2000-01-01

    The dependence of the mode optical gain on current in InAs/InGaAs quantum-dot structures grown by the method of molecular-beam epitaxy is obtained from the experimental study of ultra-low-threshold laser diodes. The record lowest inversion threshold at room temperature was about 13 A cm -2 . A theoretical model is proposed that relates the optical gain to the ground-state transitions in quantum dots. The effective gain cross section is estimated to be ∼7 x 10 -15 cm -2 . (lasers)

  6. Fine-structure energy levels, oscillator strengths and lifetimes of ...

    Indian Academy of Sciences (India)

    with the experimental results compiled in the NIST Data Base. Many new ... Keywords. Relativistic fine-structure levels; oscillator strengths; lifetimes. ... have calculated oscillator strengths and lifetimes using the Briet–Pauli R-Matrix ..... [2] The Opacity Project Team, The Opacity Project (Institute of Physics Publishing,. Bristol ...

  7. Two-level convolution formula for nuclear structure function

    Science.gov (United States)

    Ma, Boqiang

    1990-05-01

    A two-level convolution formula for the nuclear structure function is derived in considering the nucleus as a composite system of baryon-mesons which are also composite systems of quark-gluons again. The results show that the European Muon Colaboration effect can not be explained by the nuclear effects as nucleon Fermi motion and nuclear binding contributions.

  8. Two-level convolution formula for nuclear structure function

    International Nuclear Information System (INIS)

    Ma Boqiang

    1990-01-01

    A two-level convolution formula for the nuclear structure function is derived in considering the nucleus as a composite system of baryon-mesons which are also composite systems of quark-gluons again. The results show that the European Muon Colaboration effect can not be explained by the nuclear effects as nucleon Fermi motion and nuclear binding contributions

  9. Measuring Structural Gender Equality in Mexico: A State Level Analysis

    Science.gov (United States)

    Frias, Sonia M.

    2008-01-01

    The main goal of this article is to assess the level of gender equality across the 32 Mexican states. After reviewing conceptual and methodological issues related to previous measures of structural inequality I detail the logic and methodology involved in the construction of a composite and multidimensional measure of gender equality, at the…

  10. Matriculation, Degree Structures, and Levels of Student Thinking.

    Science.gov (United States)

    Collis, Kevin F.; Biggs, John B.

    1983-01-01

    The functions of Australian higher education institutions are examined in terms of the knowledge and skill needs of each sector. A new evaluation technique that clarifies the complexity of student thinking required at each level is applied to the programs, producing a rationale for admission and degree structure. (MSE)

  11. Theoretical interpretation of the nuclear structure of 88Se within the ACM and the QPM models.

    Science.gov (United States)

    Gratchev, I. N.; Thiamova, G.; Alexa, P.; Simpson, G. S.; Ramdhane, M.

    2018-02-01

    The four-parameter algebraic collective model (ACM) Hamiltonian is used to describe the nuclear structure of 88Se. It is shown that the ACM is capable of providing a reasonable description of the excitation energies and relative positions of the ground-state band and γ band. The most probable interpretation of the nuclear structure of 88Se is that of a transitional nucleus. The Quasiparticle-plus-Phonon Model (QPM) was also applied to describe the nuclear motion in 88Se. Preliminarily calculations show that the collectivity of second excited state {2}2+ is weak and that this state contains a strong two-quasiparticle component.

  12. Theoretical study of the electronic structure of different states of the KRb+ molecular ion

    International Nuclear Information System (INIS)

    Korek, M.; Younis, G.

    2000-01-01

    Full text.The molecular activities in ultra-cold alkali atom trapping stimulate theoretical developments to compute relevant adiabatic potential curves, especially in the framework of the pseudopotential methods. For these methods the molecular ion KRb+ is treated as system with one active electron moving in a field of two ionic cores, where core valence electron interactions are presented by an effective potential. Potential energies have been calculated over a wide range of internuclear distance (5.0-60a o ) for the lowest states of symmetry 2 Σ, 2 Π, 2 Δ and Ω for the molecular ion KRb+. To avoid an over estimation of the dissociation energy the perturbative treatment is replaced by an l-dependent core-polarization potential of the Foucrault et al. For the one valence electron of the two considered atoms, we recalculated the polarization potential cut-off parameters r k l , and r R b l by taking l=0,1,2 and r i 2 =r i 3 . Molecular orbital for the molecular ion KRb+ were derived from Self Consistent Field calculations (SCF), and full valence Configuration Interaction (IC) calculations were performed. Extensive tables of energy values versus internuclear distance are displayed and molecular spectroscopic constants have been derived, for the first time, for the bound states with regular shape

  13. Structural and Theoretical Evidence of the Depleted Proton Affinity of the N3-Atom in Acyclovir

    Directory of Open Access Journals (Sweden)

    Esther Vílchez-Rodríguez

    2016-10-01

    Full Text Available The hydronium salt (H3O2[Cu(N7–acv2(H2O2(SO42]·2H2O (1, acv = acyclovir has been synthesized and characterized by single-crystal X-ray diffraction and spectral methods. Solvated Cu(OH2 is a by-product of the synthesis. In the all-trans centrosymmetric complex anion, (a the Cu(II atom exhibits an elongated octahedral coordination; (b the metal-binding pattern of acyclovir (acv consists of a Cu–N7(acv bond plus an (aquaO–H···O6(acv interligand interaction; and (c trans-apical/distal sites are occupied by monodentate O-sulfate donor anions. Neutral acyclovir and aqua-proximal ligands occupy the basal positions, stabilizing the metal binding pattern of acv. Each hydronium(1+ ion builds three H-bonds with O–sulfate, O6(acv, and O–alcohol(acv from three neighboring complex anions. No O atoms of solvent water molecules are involved as acceptors. Theoretical calculations of molecular electrostatic potential surfaces and atomic charges also support that the O-alcohol of the N9(acv side chain is a better H-acceptor than the N3 or the O-ether atoms of acv.

  14. Theoretical formulation of finite-dimensional discrete phase spaces: I. Algebraic structures and uncertainty principles

    International Nuclear Information System (INIS)

    Marchiolli, M.A.; Ruzzi, M.

    2012-01-01

    We propose a self-consistent theoretical framework for a wide class of physical systems characterized by a finite space of states which allows us, within several mathematical virtues, to construct a discrete version of the Weyl–Wigner–Moyal (WWM) formalism for finite-dimensional discrete phase spaces with toroidal topology. As a first and important application from this ab initio approach, we initially investigate the Robertson–Schrödinger (RS) uncertainty principle related to the discrete coordinate and momentum operators, as well as its implications for physical systems with periodic boundary conditions. The second interesting application is associated with a particular uncertainty principle inherent to the unitary operators, which is based on the Wiener–Khinchin theorem for signal processing. Furthermore, we also establish a modified discrete version for the well-known Heisenberg–Kennard–Robertson (HKR) uncertainty principle, which exhibits additional terms (or corrections) that resemble the generalized uncertainty principle (GUP) into the context of quantum gravity. The results obtained from this new algebraic approach touch on some fundamental questions inherent to quantum mechanics and certainly represent an object of future investigations in physics. - Highlights: ► We construct a discrete version of the Weyl–Wigner–Moyal formalism. ► Coherent states for finite-dimensional discrete phase spaces are established. ► Discrete coordinate and momentum operators are properly defined. ► Uncertainty principles depend on the topology of finite physical systems. ► Corrections for the discrete Heisenberg uncertainty relation are also obtained.

  15. Experimental and Theoretical Structural Investigation of AuPt Nanoparticles Synthesized Using a Direct Electrochemical Method.

    Science.gov (United States)

    Lapp, Aliya S; Duan, Zhiyao; Marcella, Nicholas; Luo, Long; Genc, Arda; Ringnalda, Jan; Frenkel, Anatoly I; Henkelman, Graeme; Crooks, Richard M

    2018-05-11

    In this report, we examine the structure of bimetallic nanomaterials prepared by an electrochemical approach known as hydride-terminated (HT) electrodeposition. It has been shown previously that this method can lead to deposition of a single Pt monolayer on bulk-phase Au surfaces. Specifically, under appropriate electrochemical conditions and using a solution containing PtCl 4 2- , a monolayer of Pt atoms electrodeposits onto bulk-phase Au immediately followed by a monolayer of H atoms. The H atom capping layer prevents deposition of Pt multilayers. We applied this method to ∼1.6 nm Au nanoparticles (AuNPs) immobilized on an inert electrode surface. In contrast to the well-defined, segregated Au/Pt structure of the bulk-phase surface, we observe that HT electrodeposition leads to the formation of AuPt quasi-random alloy NPs rather than the core@shell structure anticipated from earlier reports relating to deposition onto bulk phases. The results provide a good example of how the phase behavior of macro materials does not always translate to the nano world. A key component of this study was the structure determination of the AuPt NPs, which required a combination of electrochemical methods, electron microscopy, X-ray absorption spectroscopy, and theory (DFT and MD).

  16. Stability and electronic structure of carbon capsules with superior gas storage properties: A theoretical study

    International Nuclear Information System (INIS)

    Manna, Arun K.; Pati, Swapan K.

    2013-01-01

    Highlights: • Stability and electronic structure of various carbon capsules are studied. • Effects of capsule’s sizes on electronic and optical properties are explored. • Changes in cohesive and formation energy and electronic gap are discussed. • Capsule’s gas storage propensity is addressed using DFT and ab initio MD. • Capsule’s optical absorptions are discussed with and without stored gas molecules. - Abstract: Structures, electronic and optical properties of carbon nanocapsules of varying sizes (length and diameter) are studied using first-principles density functional theory. Based on calculated cohesive energy, formation energy, electronic gap and extent of orbital delocalization, we examine structural stability and changes in low-energy physics of these carbon capsules. We find that both cohesive and formation energy decrease with increase in capsule’s sizes, indicating their greater structural rigidity and favorable formation feasibility. The electronic gap also decreases with increase in capsule’s sizes due to the larger electronic delocalization. The simulated optical absorption spectra show lowering of low-energy peak positions with increase in the capsule’s dimensions, consistent with the reduction in electronic gap. Additionally, we also provide an estimate of gas storage capacity for the larger carbon capsule (C 460 ) considered. We find 7.69 wt.% and 28.08 wt.% storage propensity for hydrogen and carbon dioxide gases, respectively, which clearly suggests their potential use as light storage materials

  17. Theoretical study of platonic crystals with periodically structured N-beam resonators

    Science.gov (United States)

    Gao, Penglin; Climente, Alfonso; Sánchez-Dehesa, José; Wu, Linzhi

    2018-03-01

    A multiple scattering theory is applied to study the properties of flexural waves propagating in a plate with periodically structured N-beam resonators. Each resonator consists of a circular hole containing an inner disk connected to background plate with N rectangular beams. The Bloch theorem is employed to obtain the band structure of a two-dimensional lattice containing a single resonator per unit cell. Also, a numerical algorithm has been developed to get the transmittance through resonator slabs infinitely long in the direction perpendicular to the incident wave. For the numerical validation, a square lattice of 2-beam resonators has been comprehensively analyzed. Its band structure exhibits several flat bands, indicating the existence of local resonances embedded in the structure. Particularly, the one featured as the fundamental mode of the inner disk opens a bandgap at low frequencies. This mode has been fully described in terms of a simple spring-mass model. As a practical application of the results obtained, a homogenization approach has been employed to design a focusing lens for flexural waves, where the index gradient is obtained by adjusting the orientation of the resonators beams. Numerical experiments performed within the framework of a three-dimensional finite element method have been employed to discuss the accuracy of the models described here.

  18. BIGIF: fracture mechanics code for structures. Manual 1: introduction and theoretical background

    International Nuclear Information System (INIS)

    Besuner, P.M.; Rau, S.A.; Davis, C.S.; Rogers, G.W.; Grover, J.L.; Peters, D.C.

    1981-04-01

    This report is a general description manual documenting the current version of BIGIF, a computer program designed to calculate cracked growth in a flawed structure. The first of three, this manual provides a general understanding of the program's present capabilities and includes enough information to decide whether or not to use BIGIF

  19. Genecentric: a package to uncover graph-theoretic structure in high-throughput epistasis data.

    Science.gov (United States)

    Gallant, Andrew; Leiserson, Mark D M; Kachalov, Maxim; Cowen, Lenore J; Hescott, Benjamin J

    2013-01-18

    New technology has resulted in high-throughput screens for pairwise genetic interactions in yeast and other model organisms. For each pair in a collection of non-essential genes, an epistasis score is obtained, representing how much sicker (or healthier) the double-knockout organism will be compared to what would be expected from the sickness of the component single knockouts. Recent algorithmic work has identified graph-theoretic patterns in this data that can indicate functional modules, and even sets of genes that may occur in compensatory pathways, such as a BPM-type schema first introduced by Kelley and Ideker. However, to date, any algorithms for finding such patterns in the data were implemented internally, with no software being made publically available. Genecentric is a new package that implements a parallelized version of the Leiserson et al. algorithm (J Comput Biol 18:1399-1409, 2011) for generating generalized BPMs from high-throughput genetic interaction data. Given a matrix of weighted epistasis values for a set of double knock-outs, Genecentric returns a list of generalized BPMs that may represent compensatory pathways. Genecentric also has an extension, GenecentricGO, to query FuncAssociate (Bioinformatics 25:3043-3044, 2009) to retrieve GO enrichment statistics on generated BPMs. Python is the only dependency, and our web site provides working examples and documentation. We find that Genecentric can be used to find coherent functional and perhaps compensatory gene sets from high throughput genetic interaction data. Genecentric is made freely available for download under the GPLv2 from http://bcb.cs.tufts.edu/genecentric.

  20. A game theoretic algorithm to detect overlapping community structure in networks

    Science.gov (United States)

    Zhou, Xu; Zhao, Xiaohui; Liu, Yanheng; Sun, Geng

    2018-04-01

    Community detection can be used as an important technique for product and personalized service recommendation. A game theory based approach to detect overlapping community structure is introduced in this paper. The process of the community formation is converted into a game, when all agents (nodes) cannot improve their own utility, the game process will be terminated. The utility function is composed of a gain and a loss function and we present a new gain function in this paper. In addition, different from choosing action randomly among join, quit and switch for each agent to get new label, two new strategies for each agent to update its label are designed during the game, and the strategies are also evaluated and compared for each agent in order to find its best result. The overlapping community structure is naturally presented when the stop criterion is satisfied. The experimental results demonstrate that the proposed algorithm outperforms other similar algorithms for detecting overlapping communities in networks.

  1. A theoretical study of the structure and stability of borohydride on 3d transition metals

    Science.gov (United States)

    Arevalo, Ryan Lacdao; Escaño, Mary Clare Sison; Gyenge, Elod; Kasai, Hideaki

    2012-12-01

    The adsorption of borohydride on 3d transition metals (Cr, Mn, Fe, Co, Ni and Cu) was studied using first principles calculations within spin-polarized density functional theory. Magnetic effect on the stability of borohydride is noted. Molecular adsorption is favorable on Co, Ni and Cu, which is characterized by the strong s-dzz hybridization of the adsorbate-substrate states. Dissociated adsorption structure yielding one or two H adatom fragments on the surface is observed for Cr, Mn and Fe.

  2. The theoretical basis of influence and the structure of marketing environment

    Directory of Open Access Journals (Sweden)

    Stefanova Olena

    2015-11-01

    Full Text Available The article is devoted to the justification of the nature and structure of the external environment of marketing. The study proves that the data analysis of the environment - is just one of many elements in the process of marketing strategy. The main task of monitoring – is to define the environment trends, issues, events or signals aimed to encourage the company management to revise the strategy and tactics of marketing.

  3. Theoretical study of orbital ordering induced structural phase transition in iron pnictides

    Energy Technology Data Exchange (ETDEWEB)

    Jena, Sushree Sangita, E-mail: sushree@iopb.res.in; Rout, G. C., E-mail: gcr@iopb.res.in [Physics Enclave, Plot No-664/4825, Lane-4A, Shree Vihar, Bhubaneswar-24, Odisha (India); Panda, S. K., E-mail: skp@iopb.res.in

    2016-05-06

    We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to anisotropy of the d{sub xz} and d{sub yz} orbitals in the xy plane, orbital ordering makes the orthorhombic structure more favorable and thus inducing the SPT. We consider a one band model Hamiltonian consisting of first and second-nearest-neighbor hopping of the electrons. We introduce Jahn-Tellar (JT) distortion in the system arising due to the orbital ordering present in this system. We calculate the electron Green’s function by using Zuvareb’s Green’s function technique and hence calculate an expression for the temperature dependent lattice strain which is computed numerically and self-consistently. The temperature dependent electron specific heat is calculated by minimizing the free energy of the system. The lattice strain is studied by varying the JT coupling and elastic constant of the system. The structural anomaly is studied through the electron occupation number and the specific heat by varying the physical parameters like JT coupling, lattice constant, chemical potential and hopping integrals of the system.

  4. Theoretical and experimental investigation of position-controlled semi-active friction damper for seismic structures

    Science.gov (United States)

    Lu, Lyan-Ywan; Lin, Tzu-Kang; Jheng, Rong-Jie; Wu, Hsin-Hsien

    2018-01-01

    A semi-active friction damper (SAFD) can be employed for the seismic protection of structural systems. The effectiveness of an SAFD in absorbing seismic energy is usually superior to that of its passive counterpart, since its slip force can be altered in real time according to structural response and excitation. Most existing SAFDs are controlled by adjusting the clamping force applied on the friction interface. Thus, the implementation of SAFDs in practice requires precision control of the clamping force, which is usually substantially larger than the slip force. This may increase the implementation complexity and cost of SAFDs. To avoid this problem, this study proposes a novel position-controlled SAFD, named the leverage-type controllable friction damper (LCFD). The LCFD system combines a traditional passive friction damper and a leverage mechanism with a movable central pivot. By simply controlling the pivot position, the damping force generated by the LCFD system can be adjusted in real time. In order to verify the feasibility of the proposed SAFD, a prototype LCFD was tested by using a shaking table. The test results demonstrate that the equivalent friction force and hysteresis loop of the LCFD can be regulated by controlling the pivot position. By considering 16 ground motions with two different intensities, the adaptive feature of the LCFD for seismic structural control is further demonstrated numerically.

  5. Theoretical analysis of the spatio-temporal structure of bone multicellular units

    International Nuclear Information System (INIS)

    Buenzli, P R; Pivonka, P; Gardiner, B S; Smith, D W; Dunstan, C R; Mundy, G R

    2010-01-01

    Bone multicellular units (BMUs) maintain the viability of the skeletal tissue by coordinating locally the sequence of bone resorption and bone formation performed by cells of the osteoclastic and osteoblastic lineage. Understanding the emergence and the net bone balance of such structured microsystems out of the complex network of biochemical interactions between bone cells is fundamental for many bone-related diseases and the evaluation of fracture risk. Based on current experimental knowledge, we propose a spatio-temporal continuum model describing the interactions of osteoblastic and osteoclastic cells. We show that this model admits travelling-wave-like solutions with well-confined cell profiles upon specifying external conditions mimicking the environment encountered in cortical bone remodelling. The shapes of the various cell concentration profiles within this travelling structure are intrinsically linked to the parameters of the model such as differentiation, proliferation, and apoptosis rates of bone cells. The internal structure of BMUs is reproduced, allowing for experimental calibration. The spatial distribution of the key regulatory factors can also be exhibited, which in diseased states could give hints as to the biochemical agent most accountable for the disorder.

  6. Structural influence in the interaction of cysteine with five coordinated copper complexes: Theoretical and experimental studies

    Science.gov (United States)

    Huerta-Aguilar, Carlos Alberto; Thangarasu, Pandiyan; Mora, Jesús Gracia

    2018-04-01

    Copper complexes of N,N,N‧,N‧-tetrakis(pyridyl-2-ylmethyl)-1,2-diaminoethane (L1) and N,N,N‧,N‧-tetrakis(pyridyl-2-ylmethyl)-1,3-diaminopropane (L2) prepared were characterized completely by different analytical methods. The X-structure of the complexes shows that Cu(II) presents in trigonal bi-pyramidal (TBP) geometry, consisting with the electronic spectra where two visible bands corresponding to five coordinated structure were observed. Thus TD-DFT was used to analyze the orbital contribution to the electronic transitions for the visible bands. Furthermore, the interaction of cysteine with the complexes was spectrally studied, and the results were explained through DFT analysis, observing that the geometrical parameters and oxidation state of metal ions play a vital role in the binding of cysteine with copper ion. It appears that the TBP structure is being changed into octahedral geometry during the addition of cysteine to the complexes as two bands (from complex) is turned to a broad band in visible region, signifying the occupation of cysteine molecule at sixth position of octahedral geometry. In the molecular orbital analysis, the existence of a strong overlapping of HOMOs (from cysteine) with LUMOs of Cu ion was observed. The total energy of the systems calculated by DFT shows that cysteine binds favorably with copper (I) than that with Cu(II).

  7. Structural, theoretical and corrosion inhibition studies on some transition metal complexes derived from heterocyclic system

    Science.gov (United States)

    Gupta, Shraddha Rani; Mourya, Punita; Singh, M. M.; Singh, Vinod P.

    2017-06-01

    A Schiff base, (E)-N‧-((1H-indol-3-yl)methylene)-2-aminobenzohydrazide (Iabh) and its Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes have been synthesized. These compounds have been characterized by different physico-chemical and spectroscopic tools (UV-Vis, IR, NMR and ESI-Mass). The molecular structure of Iabh is determined by single crystal X-ray diffraction technique. The ligand Iabh displays E-configuration about the >Cdbnd N- bond. The structure of ligand is stabilized by intra-molecular H-bonding. In all the metal complexes the ligand coordinates through azomethine-N and carbonyl-O resulting a distorted octahedral geometry for Mn(II), Co(II) and Cu(II) complexes in which chloride ions occupy axial positions. Ni(II) and Zn(II) complexes, however, form 4-coordinate distorted square planer and tetrahedral geometry around metal ion, respectively. The structures of the complexes have been satisfactorily modeled by calculations based on density functional theory (DFT) and time dependent-DFT (TD-DFT). The corrosion inhibition study of the compounds have been performed against mild steel in 0.5 M H2SO4 solution at 298 K by using weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). They show appreciable corrosion inhibition property.

  8. Theoretical studies on band structure and optical properties of 3C-SiC by FPLAPW

    International Nuclear Information System (INIS)

    Xu, P.; Xie, C.; Xu, F.; Pan, H.

    2004-01-01

    Full text: SiC has attracted more interests because of its great technological importance in microelectronic and photoelectronic devices. We have studied the band structure and optical properties of 3C-SiC by using a Full Potential Linearized Augmented Plane Waves (FPLAPW) method. The partial density of states (DOS) of Si and C atoms as well as the band structure of 3C-SiC are presented. The calculated band gap is 1.30eV, which is much less than the experimental value. It is attributed to a deficiency of the local density theory. The imaginary part of the dielectric function has been obtained directly from the band structure calculation. With the band gap correction, the real part of the dielectric function has been derived from the imaginary part by Kramers Kronig (K-K) dispersion relationship. The calculated results are in good agreement with the results measured by Petalas et al. by using ultraviolet spectroscopic ellipsometry in the photon energy range of 5eV-10eV. The band-to-band transition can be identified from the critical points exhibited in the calculated dielectric function, which is consistent with the experimental results of Petalas et al. The refractive index, extinction coefficient and reflectivity have also been calculated from obtained dielectric function, which are in agreement with the experimental results of Logothetidis and Lambrecht

  9. Theoretically predicted soft x-ray emission and absorption spectra of graphitic-structured BC2N

    Science.gov (United States)

    Muramatsu, Yasuji

    Theoretical B K, C K and N K x-ray emission/absorption spectra of three possible graphitic-structured BC2N clusters are predicted based on the B2p-, C2p-, and N2p- density-of-states (DOS) calculated by discrete variational (DV)-X[alpha] molecular orbital calculations. Several prominent differences in DOS spectral features among BC2Ns, h-BN, and graphite are confirmed from comparison of calculated B2p-, C2p-, and N2p-DOS spectra. These variations in the spectra allow BC2N structures to be positively identified by high-resolution x-ray emission/absorption spectroscopy in the B K, C K, and N K regions.

  10. Crystal structure, vibrational and theoretical studies of bis(4-amino-1,2,4-triazolium) hexachloridostannate(IV)

    Science.gov (United States)

    Daszkiewicz, Marek; Marchewka, Mariusz K.

    2012-06-01

    X-ray structure of new hybrid organic-inorganic compound, bis(4-amino-1,2,4-triazolium) hexachloridostannate(IV), [1t(4at)]2SnCl6 (P1¯ space group) was determined. Crystal structure of 4-amino-1,2,4-triazole (Pbca space group) was reinvestigated. Non-planar orientation of NH2 group was found. The geometry of the amino group does not significantly change upon protonation. The route of protonation of 4-aminotriazole and tautomer equilibrium constants for the cationic forms were theoretically studied by means of B3LYP/6-31G* method. The most stable monoprotonated species is 1H-trans-4-amino-1,2,4-triazole, 1t(4at)+, whereas the final product of the protonation route is 12(4at)2+. Potential Energy Distribution (PED) analysis was carried out for two conformers, 1c(4at)+ and 1t(4at)+. Very good agreement between theoretical and experimental frequencies was achieved due to very weak interactions existing in [1t(4at)]2SnCl6. Infrared and Raman bands were assigned on the basis of PED analysis. Comparison of vibrational spectra of [1t(4at)]2SnCl6 and [1t(4at)]Cl indicates significantly weaker intermolecular interactions in the former compound.

  11. Theoretical Studies on the Electronic Structures and Properties of Complex Ceramic Crystals and Novel Materials

    Energy Technology Data Exchange (ETDEWEB)

    Ching, Wai-Yim

    2012-01-14

    This project is a continuation of a long program supported by the Office of Basic Energy Science in the Office of Science of DOE for many years. The final three-year continuation started on November 1, 2005 with additional 1 year extension to October 30, 2009. The project was then granted a two-year No Cost Extension which officially ended on October 30, 2011. This report covers the activities within this six year period with emphasis on the work completed within the last 3 years. A total of 44 papers with acknowledgement to this grant were published or submitted. The overall objectives of this project are as follows. These objectives have been evolved over the six year period: (1) To use the state-of-the-art computational methods to investigate the electronic structures of complex ceramics and other novel crystals. (2) To further investigate the defects, surfaces/interfaces and microstructures in complex materials using large scale modeling. (3) To extend the study on ceramic materials to more complex bioceramic crystals. (4) To initiate the study on soft condensed matters including water and biomolecules. (5) To focus on the spectroscopic studies of different materials especially on the ELNES and XANES spectral calculations and their applications related to experimental techniques. (6) To develop and refine computational methods to be effectively executed on DOE supercomputers. (7) To evaluate mechanical properties of different crystals and those containing defects and relate them to the fundamental electronic structures. (8) To promote and publicize the first-principles OLCAO method developed by the PI (under DOE support for many years) for applications to large complex material systems. (9) To train a new generation of graduate students and postdoctoral fellows in modern computational materials science and condensed matter physics. (10) To establish effective international and domestic collaborations with both experimentalists and theorists in materials

  12. Statistical significance of theoretical predictions: A new dimension in nuclear structure theories (I)

    International Nuclear Information System (INIS)

    DUDEK, J; SZPAK, B; FORNAL, B; PORQUET, M-G

    2011-01-01

    In this and the follow-up article we briefly discuss what we believe represents one of the most serious problems in contemporary nuclear structure: the question of statistical significance of parametrizations of nuclear microscopic Hamiltonians and the implied predictive power of the underlying theories. In the present Part I, we introduce the main lines of reasoning of the so-called Inverse Problem Theory, an important sub-field in the contemporary Applied Mathematics, here illustrated on the example of the Nuclear Mean-Field Approach.

  13. Graph theoretical ordering of structures as a basis for systematic searches for regularities in molecular data

    International Nuclear Information System (INIS)

    Randic, M.; Wilkins, C.L.

    1979-01-01

    Selected molecular data on alkanes have been reexamined in a search for general regularities in isomeric variations. In contrast to the prevailing approaches concerned with fitting data by searching for optimal parameterization, the present work is primarily aimed at established trends, i.e., searching for relative magnitudes and their regularities among the isomers. Such an approach is complementary to curve fitting or correlation seeking procedures. It is particularly useful when there are incomplete data which allow trends to be recognized but no quantitative correlation to be established. One proceeds by first ordering structures. One way is to consider molecular graphs and enumerate paths of different length as the basic graph invariant. It can be shown that, for several thermodynamic molecular properties, the number of paths of length two (p 2 ) and length three (p 3 ) are critical. Hence, an ordering based on p 2 and p 3 indicates possible trends and behavior for many molecular properties, some of which relate to others, some which do not. By considering a grid graph derived by attributing to each isomer coordinates (p 2 ,p 3 ) and connecting points along the coordinate axis, one obtains a simple presentation useful for isomer structural interrelations. This skeletal frame is one upon which possible trends for different molecular properties may be conveniently represented. The significance of the results and their conceptual value is discussed. 16 figures, 3 tables

  14. Experimental and theoretical elucidation of structural and antioxidant properties of vanillylmandelic acid and its carboxylate anion

    Science.gov (United States)

    Dimić, Dušan; Milenković, Dejan; Ilić, Jelica; Šmit, Biljana; Amić, Ana; Marković, Zoran; Dimitrić Marković, Jasmina

    2018-06-01

    Vanillylmandelic acid (VMA), an important metabolite of catecholamines that is routinely screened as tumor marker, was investigated by the various spectroscopic techniques (IR, Raman, UV-Vis, antioxidant decolorization assay and NMR). Structures optimized by the employment of five common functionals (M05-2X, M06-2X, B3LYP, CAM-B3LYP, B3LYP-D3) were compared with the crystallographic data. The M05-2X functional reproduced the most reliable experimental bond lengths and angles (correlation coefficient >0.999). The importance of intramolecular hydrogen bonds for structural stability was discussed and quantified by the NBO analysis. The most prominent bands in vibrational spectrum were analyzed and compared to the experimental data. The positions of the carbon and hydrogen atoms in NMR spectra were well reproduced. The differences in UV-Vis spectrum were investigated by adding the explicit solvent and by performing NBO and QTAIM analyses. The discrepancy in the two spectra of about 50 nm could be explained by the solvent effect on carboxyl group. The most probable antioxidant activity mechanism was discussed for VMA and its carboxylate anion. The Molecular Docking study with the C - reactive protein additionally proved that variety of functional groups present in VMA and its anion allowed strong hydrogen and hydrophobic interactions.

  15. Structural and Cohersion Funds: Theoretical and Statistical Aspects in Romania and EU

    Directory of Open Access Journals (Sweden)

    Iulian Viorel BRAŞOVEANU

    2011-06-01

    Full Text Available The paper approaches structural and cohesion funds for the financial perspective 2007-2013. The article describes briefly the evolution of regional development policy, the financial allocations, the impact of EU funds within cohesion policy, legal and institutional framework in Romania, and the institutions which are responsible for the management of EU funds. In Romania, the absorption of structural and cohesion funds is still a problem due to high rejection rate and the existing problems in procuring their own funds by the beneficiaries, such as beneficiary’s contribution, starting the project and covering the non-eligible expenditures. Romanian authorities should increase the absorption rate on transport sector and other sectors where absorption is a problem. Access to Social and Cohesion Funds represents for Romania an opportunity to develop balanced regions, to modernize transportation and environmental infrastructure to support rural development, employment opportunities for labor market, and to promote social policies to increase living standards. Romania has to consider “Life Long Learning” as a priority in the development of the human resources. Less bureaucracy is necessary for a normal development of procedures for refund claims. Also, it is necessary to shorten the time for reimbursement and to simplify related procedures. By increasing the amounts reimbursed, the authorities would increase the possibility to use EU funds more quickly. Preventive control can eliminate situations of default of non-eligible expenditure.

  16. Evolution of Organic Agriculture within Theoretical Frameworks of Structural Change and Transformation

    DEFF Research Database (Denmark)

    Rasmussen, Ole Horn

    with the idea of organic agriculture, agricultural structural change and transformation. However, the search for an answer to the research question starts with a contribution with a fragmentary status. Marshall and the theory of externalities present a deepen of the Danish agricultural economists...... it is possibly to draw a link to our initially discussion about definition of organic agriculture. The principles between conventional and organic agriculture differ. We have two kinds of rationalities. Exactly such approach is the methodological hard core in the works of Chayanov and we link to a tentative...... suggestion for working towards, as a minimum, a double definition of organic agriculture. The last "agricultural economist" is Hvelplund. Despite his position as a researcher within energy, we have different arguments for our presentation of him here. The first argument is that Hvelplund is occupied...

  17. Eigenvalue based inverse model of beam for structural modification and diagnostics: theoretical formulation

    Directory of Open Access Journals (Sweden)

    Leszek Majkut

    Full Text Available In the work, the problems of the beam structural modification through coupling the additional mass or elastic support, as well as the problem of diagnostics of the beam cracks, are discussed. The common feature for both problems is that the material parameters in each of the discussed cases change only in one point (additional mass, the support in one point, the crack described by the elastic joint. These systems, after determination of the value of additional element and its localization, should have a given natural vibration frequency. In order to solve the inverse problem, i.e. the problem of finding values of the additional quantities (mass, elasticity, the beam inverse model was proposed. Analysis of this model allows finding such a value of additional mass (elasticity as a function of its localization so that the system has the free vibration frequency, which is desired in the modification problem or measured on the object in the diagnostics.

  18. Synthesis, X-ray crystal structure and theoretical calculations of antileishmanial neolignan analogues

    Energy Technology Data Exchange (ETDEWEB)

    Nascimento, Josenaide P. do; Santos, Lourivaldo S.; Carmo, Maria Carolina L. do; Brasil, Davi S.B.; Alves, Claudio N., E-mail: nahum@ufpa.b [Universidade Federal do Para (UFPA), Belem, PA (Brazil). Inst. de Ciencias Exatas e Naturais; Santos, Regina Helena A.; Tozzo, Erica; Ferreira, Janaina G. [Universidade de Sao Paulo (IQSC/USP), Sao Carlos, SP (Brazil). Inst. de Quimica

    2010-07-01

    The synthesis and X-ray crystal diffraction structure of two analogues of neolignans, 2-(4-chlorophenyl)-1-phenylethanone (20) and 2-[(4-chlorophenyl)thio]-1-(3,4-dimethoxyphenyl) propan-1-one (12) is described. The compound 12 presents activity against intracellular Leishmania donovani and Leishmania amazonensis amastigotes that cause cutaneous and visceral leishmaniasis. In addition, the density functional theory (DFT) with the B3LYP hybrid functional was employed to calculate a set of molecular descriptors for nineteen synthetic analogues of neolignans with antileishmanial activities. Afterwards, the stepwise discriminant analysis was performed to investigate possible relationship between the molecular descriptors and biological activities. Through this analysis the compounds were classified into two groups active and inactive according to their degree of biological activities, and the more important properties were charges on some key atoms, electronic affinity and ClogP. (author)

  19. Structure and property relationships of amorphous CN sub x a joint experimental and theoretical study

    CERN Document Server

    Santos, M C D

    2000-01-01

    Amorphous CN sub x and CN sub x :H have been prepared by the ion beam assisted deposition technique. Samples were characterized through X-ray and UV photoemission, IR absorption and Raman spectroscopies. These spectra have been interpreted with the aid of quantum chemical calculations based upon the Hartree-Fock theory on several molecular models. The understanding of the electronic and structural properties of the amorphous alloy as a function of nitrogen content could help in the task of synthesizing the metastable silicon-nitride like-phase beta-C sub 3 N sub 4 , a solid which has been predicted to be as hard as diamond. The physical picture emerging from the present study helps to clarify the difficulties in obtaining the crystalline phase of the material, suggesting new experimental directions for syntheses.

  20. Synthesis, X-ray crystal structure and theoretical calculations of antileishmanial neolignan analogues

    International Nuclear Information System (INIS)

    Nascimento, Josenaide P. do; Santos, Lourivaldo S.; Carmo, Maria Carolina L. do; Brasil, Davi S.B.; Alves, Claudio N.; Santos, Regina Helena A.; Tozzo, Erica; Ferreira, Janaina G.

    2010-01-01

    The synthesis and X-ray crystal diffraction structure of two analogues of neolignans, 2-(4-chlorophenyl)-1-phenylethanone (20) and 2-[(4-chlorophenyl)thio]-1-(3,4-dimethoxyphenyl) propan-1-one (12) is described. The compound 12 presents activity against intracellular Leishmania donovani and Leishmania amazonensis amastigotes that cause cutaneous and visceral leishmaniasis. In addition, the density functional theory (DFT) with the B3LYP hybrid functional was employed to calculate a set of molecular descriptors for nineteen synthetic analogues of neolignans with antileishmanial activities. Afterwards, the stepwise discriminant analysis was performed to investigate possible relationship between the molecular descriptors and biological activities. Through this analysis the compounds were classified into two groups active and inactive according to their degree of biological activities, and the more important properties were charges on some key atoms, electronic affinity and ClogP. (author)

  1. Systematic review, structural analysis, and new theoretical perspectives on the role of serotonin and associated genes in the etiology of psychopathy and sociopathy

    NARCIS (Netherlands)

    Yildirim, B.O.; Derksen, J.J.L.

    2013-01-01

    Since its theoretical inception, psychopathy has been considered by philosophers, clinicians, theorists, and empirical researchers to be substantially and critically explained by genetic factors. In this systematic review and structural analysis, new hypotheses will be introduced regarding gene–gene

  2. Theoretical description of the properties of magnetization fluctuations in the vicinity of phase transition from paramagnetic phase to ferromagnetic phase with domain structure

    International Nuclear Information System (INIS)

    Wasilewski, W.

    1983-08-01

    This paper presents a theoretical description of the phase transition from a paramagnetic phase P to the homogeneous and domain structure ferromagnetic phases within the phenomenological theory of phase transitions

  3. Theoretical study of thin metallic deposit layers: from electronic structure to kinetics

    International Nuclear Information System (INIS)

    Senhaji, Abdelali

    1993-01-01

    We have studied the relation between the equilibrium surface segregation in an alloy A c B 1-c and the kinetics of dissolution of a few metallic layers of A (or B) deposited on a B (or A) substrate. We used an energetic model derived from the electronic structure (T.B.I.M.) allowing us to study the surface segregation both in disordered and in ordered alloys. Moreover we have developed a kinetic model (K.T.B.I.M.) consistent with the TBIM energetic model to study the kinetics both of segregation and dissolution. This process has been applied to the Cu-Pt system for which Auger, LEED and photoemission experiments are in progress at L.U.R.E. Concerning the equilibrium surface segregation in the ordered state we have studied all the possible terminations for the (111) and (100) faces in the various ordered structures occurring on the F.C.C. lattice (L1 0 , L1 1 - L1 2 and L'). In particular we have determined the domain of (meta)stability of each termination, which is very useful to understand the competition between single and double steps in ordered alloys. Studying the kinetics of dissolution of a few layers of Cu (or Pt) deposited on the (111) or (100) face of a Pt (or Cu) substrate, we have shown the formation of surface compounds with a great variety of behaviours depending on the face or on the temperature. All these behaviours can be rationalized with the local equilibrium concept, which we have defined accurately within our model and which allows to connect the dissolution mode with the equilibrium segregation. (author) [fr

  4. Soil-structure interaction effects on high level waste tanks

    International Nuclear Information System (INIS)

    Miller, C.A.; Costantino, C.J.; Heymsfeld, E.

    1991-01-01

    High Level Waste Tanks consist of steel tanks located in concrete vaults which are usually completely embedded in the soil. Many of these tanks are old and were designed to seismic standards which are not compatible with current requirements. The objective if this paper is to develop simple methods of modeling SSI effects for such structures and to obtain solutions for a range of parameters that can be used to identify significant aspects of the problem

  5. Theoretical potential for low energy consumption phase change memory utilizing electrostatically-induced structural phase transitions in 2D materials

    Science.gov (United States)

    Rehn, Daniel A.; Li, Yao; Pop, Eric; Reed, Evan J.

    2018-01-01

    Structural phase-change materials are of great importance for applications in information storage devices. Thermally driven structural phase transitions are employed in phase-change memory to achieve lower programming voltages and potentially lower energy consumption than mainstream nonvolatile memory technologies. However, the waste heat generated by such thermal mechanisms is often not optimized, and could present a limiting factor to widespread use. The potential for electrostatically driven structural phase transitions has recently been predicted and subsequently reported in some two-dimensional materials, providing an athermal mechanism to dynamically control properties of these materials in a nonvolatile fashion while achieving potentially lower energy consumption. In this work, we employ DFT-based calculations to make theoretical comparisons of the energy required to drive electrostatically-induced and thermally-induced phase transitions. Determining theoretical limits in monolayer MoTe2 and thin films of Ge2Sb2Te5, we find that the energy consumption per unit volume of the electrostatically driven phase transition in monolayer MoTe2 at room temperature is 9% of the adiabatic lower limit of the thermally driven phase transition in Ge2Sb2Te5. Furthermore, experimentally reported phase change energy consumption of Ge2Sb2Te5 is 100-10,000 times larger than the adiabatic lower limit due to waste heat flow out of the material, leaving the possibility for energy consumption in monolayer MoTe2-based devices to be orders of magnitude smaller than Ge2Sb2Te5-based devices.

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

    Science.gov (United States)

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

    2018-05-01

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

  7. Anatomy of a Spin: The Information-Theoretic Structure of Classical Spin Systems

    Directory of Open Access Journals (Sweden)

    Vikram S. Vijayaraghavan

    2017-05-01

    Full Text Available Collective organization in matter plays a significant role in its expressed physical properties. Typically, it is detected via an order parameter, appropriately defined for each given system’s observed emergent patterns. Recent developments in information theory, however, suggest quantifying collective organization in a system- and phenomenon-agnostic way: decomposing the system’s thermodynamic entropy density into a localized entropy, that is solely contained in the dynamics at a single location, and a bound entropy, that is stored in space as domains, clusters, excitations, or other emergent structures. As a concrete demonstration, we compute this decomposition and related quantities explicitly for the nearest-neighbor Ising model on the 1D chain, on the Bethe lattice with coordination number k = 3 , and on the 2D square lattice, illustrating its generality and the functional insights it gives near and away from phase transitions. In particular, we consider the roles that different spin motifs play (in cluster bulk, cluster edges, and the like and how these affect the dependencies between spins.

  8. Structural, photophysical, and theoretical studies of imidazole-based excited-state intramolecular proton transfer molecules

    Science.gov (United States)

    Somasundaram, Sivaraman; Kamaraj, Eswaran; Hwang, Su Jin; Park, Sanghyuk

    2018-02-01

    Imidazole-based excited state intramolecular proton transfer (ESIPT) blue fluorescent molecules, 2-(1-(4-chlorophenyl)-4,5-diphenyl-1H-imidazol-2-yl)phenol (BHPI-Cl) and 2-(1-(4-bromophenyl)-4,5-diphenyl-1H-imidazol-2-yl)phenol (BHPI-Br) were designed and synthesized by Debus-Radziszewski method through a one-pot multicomponent reaction in high yield. The synthesized compounds were fully characterized by 1H NMR, 13C NMR, FT-IR, FT-Raman, GC-Mass, and elemental analysis. The molecular structures in single crystal lattice were studied by X-ray crystallographic analysis. Because of the intramolecular hydrogen bonding, hydroxyphenyl group is planar to the central imidazole ring, while the other phenyl rings gave distorted conformations to the central heterocyclic ring. BHPI-Cl and BHPI-Br molecules showed intense ESIPT fluorescence at 480 nm, because the two twisted phenyl rings on 4- and 5-positions have reduced intermolecular interaction between adjacent molecules in each crystal through a head-to-tail packing manner. Quantum chemical calculations of energies were carried out by (TD-)DFT using B3LYP/6-31G(d, p) basis set to predict the electronic absorption spectra of the compounds, and they showed good agreement between the computational and the experimental values. The thermal analyses of the synthesized molecules were also carried out by TGA/DSC method.

  9. Electronic structure of graphene nanoribbons doped with nitrogen atoms: a theoretical insight.

    Science.gov (United States)

    Torres, A E; Fomine, S

    2015-04-28

    The electronic structure of graphene nanoribbons doped with a graphitic type of nitrogen atoms has been studied using B3LYP, B2PLYP and CAS methods. In all but one case the restricted B3LYP solutions were unstable and the CAS calculations provided evidence for the multiconfigurational nature of the ground state with contributions from two dominant configurations. The relative stability of the doped nanoribbons depends mostly on the mutual position of the dopant atoms and notably less on the position of nitrogen atoms within the nanoribbon. N-graphitic doping affects cationic states much more than anionic ones due the participation of the nitrogen atoms in the stabilization of the positive charge, resulting in a drop in ionization energies (IPs) for N-graphitic doped systems. Nitrogen atoms do not participate in the negative charge stabilization of anionic species and, therefore, the doping does not affect the electron affinities (EAs). The unrestricted B3LYP method is the method of choice for the calculation of IPs and EAs. Restricted B3LYP and B2PLYP produces unreliable results for both IPs and EAs while CAS strongly underestimates the electron affinities. This is also true for the reorganization energies where restricted B3LYP produces qualitatively incorrect results. Doping changes the reorganization energy of the nanoribbons; the hole reorganization energy is generally higher than the corresponding electron reorganization energy due to the participation of nitrogen atoms in the stabilization of the positive charge.

  10. Stereotypes possess heterogeneous directionality: a theoretical and empirical exploration of stereotype structure and content.

    Science.gov (United States)

    Cox, William T L; Devine, Patricia G

    2015-01-01

    We advance a theory-driven approach to stereotype structure, informed by connectionist theories of cognition. Whereas traditional models define or tacitly assume that stereotypes possess inherently Group → Attribute activation directionality (e.g., Black activates criminal), our model predicts heterogeneous stereotype directionality. Alongside the classically studied Group → Attribute stereotypes, some stereotypes should be bidirectional (i.e., Group ⇄ Attribute) and others should have Attribute → Group unidirectionality (e.g., fashionable activates gay). We tested this prediction in several large-scale studies with human participants (NCombined = 4,817), assessing stereotypic inferences among various groups and attributes. Supporting predictions, we found heterogeneous directionality both among the stereotype links related to a given social group and also between the links of different social groups. These efforts yield rich datasets that map the networks of stereotype links related to several social groups. We make these datasets publicly available, enabling other researchers to explore a number of questions related to stereotypes and stereotyping. Stereotype directionality is an understudied feature of stereotypes and stereotyping with widespread implications for the development, measurement, maintenance, expression, and change of stereotypes, stereotyping, prejudice, and discrimination.

  11. Theoretical Study of near Neutrality. II. Effect of Subdivided Population Structure with Local Extinction and Recolonization

    Science.gov (United States)

    Ohta, T.

    1992-01-01

    There are several unsolved problems concerning the model of nearly neutral mutations. One is the interaction of subdivided population structure and weak selection that spatially fluctuates. The model of nearly neutral mutations whose selection coefficient spatially fluctuates has been studied by adopting the island model with periodic extinction-recolonization. Both the number of colonies and the migration rate play significant roles in determining mutants' behavior, and selection is ineffective when the extinction-recolonization is frequent with low migration rate. In summary, the number of mutant substitutions decreases and the polymorphism increases by increasing the total population size, and/or decreasing the extinction-recolonization rate. However, by increasing the total size of the population, the mutant substitution rate does not become as low when compared with that in panmictic populations, because of the extinction-recolonization, especially when the migration rate is limited. It is also found that the model satisfactorily explains the contrasting patterns of molecular polymorphisms observed in sibling species of Drosophila, including heterozygosity, proportion of polymorphism and fixation index. PMID:1582566

  12. Theoretical band structure of the superconducting antiperovskite oxide Sr3-xSnO

    Science.gov (United States)

    Ikeda, Atsutoshi; Fukumoto, Toshiyuki; Oudah, Mohamed; Hausmann, Jan Niklas; Yonezawa, Shingo; Kobayashi, Shingo; Sato, Masatoshi; Tassel, Cédric; Takeiri, Fumitaka; Takatsu, Hiroshi; Kageyama, Hiroshi; Maeno, Yoshiteru

    2018-05-01

    In order to investigate the position of the strontium deficiency in superconductive Sr3-xSnO, we synthesized and measured X-ray-diffraction patterns of Sr3-xSnO (x ∼ 0.5). Because no clear peaks originating from superstructures were observed, strontium deficiency is most likely to be randomly distributed. We also performed first-principles band-structure calculations on Sr3-xSnO (x = 0, 0.5) using two methods: full-potential linearized-augmented plane-wave plus local orbitals method and the Korringa-Kohn-Rostoker Green function method combined with the coherent potential approximation. We revealed that the Fermi energy of Sr3-xSnO in case of x ∼ 0.5 is about 0.8 eV below the original Fermi energy of the stoichiometric Sr3SnO, where the mixing of the valence p and conduction d orbitals are considered to be small.

  13. A theoretical study of structural and electronic properties of pentacene/Al(100) interface.

    Science.gov (United States)

    Saranya, G; Nair, Shiny; Natarajan, V; Kolandaivel, P; Senthilkumar, K

    2012-09-01

    The first principle calculations within the framework of density functional theory have been performed for the pentacene molecule deposited on the aluminum Al(100) substrate to study the structural and electronic properties of the pentacene/Al(100) interface. The most stable configuration was found at bridge site with 45° rotation of the pentacene molecule on Al(100) surface with a vertical distance of 3.4 Å within LDA and 3.8 Å within GGA functionals. The calculated adsorption energy reveals that the adsorption of pentacene molecule on Al(100) surface is physisorption. For the stable adsorption geometry the electronic properties such as density of states (DOS), partial density of states (PDOS), Mulliken population analysis and Schottky barrier height are studied. The analysis of atomic charge, DOS and PDOS show that the charge is transferred from the Al(100) surface to pentacene molecule, and the transferred charge is about -0.05 electrons. For the adsorbed system, the calculated Schottky barrier height for hole and electron transport is 0.27 and 1.55 eV, respectively. Copyright © 2012 Elsevier Inc. All rights reserved.

  14. Theoretical investigations of energy harvesting efficiency from structural vibrations using piezoelectric and electromagnetic oscillators.

    Science.gov (United States)

    Harne, Ryan L

    2012-07-01

    Conversion of ambient vibrational energy into electric power has been the impetus of much modern research. The traditional analysis has focused on absolute electrical power output from the harvesting devices and efficiency defined as the convertibility of an infinite resource of vibration excitation into power. This perspective has limited extensibility when applying resonant harvesters to host resonant structures when the inertial influence of the harvester is more significant. Instead, this work pursues a fundamental understanding of the coupled dynamics of a main mass-spring-damper system to which an electromagnetic or piezoelectric mass-spring-damper is attached. The governing equations are derived, a metric of efficiency is presented, and analysis is undertaken. It is found that electromagnetic energy harvesting efficiency and maximum power output is limited by the strength of the coupling such that no split system resonances are induced for a given mass ratio. For piezoelectric harvesters, only the coupling strength and certain design requirements dictate maximum power and efficiency achievable. Since the harvesting circuitry must "follow" the split resonances as the piezoelectric harvesters become more massive, the optimum design of piezoelectric harvesters appears to be more involved than for electromagnetic devices.

  15. Level structures in 156Pm from 156Nd β - decay

    International Nuclear Information System (INIS)

    Sood, P.C.; Gowrishankar, R.; Sainath, M.; Singh, B.

    2012-01-01

    Level energies in two-quasiparticle (2qp) structures in 156 61 Pm 95 are evaluated using the phenomenological rotor-particle model for odd-odd deformed nuclei with the inclusion of the residual p-n interaction contribution. Using these results as location guides, the experimental data from a recent 156 Nd decay study are used to construct a level scheme for 156 Pm with excitation energies upto 550 keV, wherein 26 (out of 30) γ's reported in 156 Nd decay are incorporated. Spin-parities and configuration assignments are suggested for 15 levels, in addition to the two isomers, in this energy domain. These investigations point to the need for information on higher-energy γ's and on β-γ and γ-γ coincidence data from 156 Nd β-decay to confirm these assignments. (orig.)

  16. Level structure of 149Nd. The decay of 149Pr

    International Nuclear Information System (INIS)

    Pinston, J.A.; Roussille, R.; Sadler, G.; Tenten, W.; Bocquet, J.P.; Pfeiffer, B.; Warner, D.D.

    1977-01-01

    The decay of 149 Pr (Tsub(1/2) = 2.2 min) has been studied using the two fission product separators JOSEF and LOHENGRIN to produce the 149 Pr nucleus. A level scheme for 149 Nd has been established. The β-branching of log ft values for the excited levels were deduced from the analysis of γ-intensity balances. Furthermore, the spins and parities for most of the excited states observed were obtained from the comparison between the present work, the neutron capture results and the pick-up reactions. The positive parity levels have been described with the Nilsson model with Coriolis and ΔN = 2 interactions included. The properties of the negative parity states cannot be explained as easily; however, it has been attempted to extract the structure of the ground state and the first excited states. (orig.) [de

  17. Theoretical study using electronic structure calculations of uranium and cerium dioxides containing defects and impurities

    International Nuclear Information System (INIS)

    Shi, Lei

    2016-01-01

    Uranium dioxide (UO_2) is the most widely used nuclear fuel in existing nuclear reactors around the world. While in service for energy supply, UO_2 is submitted to the neutron flux and undergoes nuclear fission chain reactions, which create large number of fission products and point defects. The study of the behavior of the fission products and point defects is important to understand the fuel properties under irradiation. We conduct electronic structure calculations based on the density functional theory (DFT) to model this radiation damage at the atomic scale. The DFT+U method is used to describe the strong correlation of the 4f electrons of cerium and 5f electrons of uranium in the materials studied (UO_2, CeO_2 and (U, Ce)O_2). (U, Ce)O_2 is studied because it is considered as a low radioactive model material of mixed actinide oxides such as the MOX fuel (U, Pu)O_2 used in light water reactors and fast neutron reactors. Cerium dioxide (CeO_2) is studied to provide reference data of (U, Ce)O_2. We perform a DFT+U study of point defects and gaseous fission products (Xe and Kr) in CeO_2 and compare our results to the existing ones of UO_2. We study the bulk properties as well as the behavior of defects for (U, Ce)O_2, and compare our results to the ones of (U, Pu)O_2. Furthermore, for the study of defects in UO_2, methodological improvements are explored considering the spin-orbit coupling effect and the finite-size effect of the simulation supercell. (author) [fr

  18. Theoretical modeling of structure and function of cathode catalyst layers in PEMFC

    International Nuclear Information System (INIS)

    Wang, Q.; Eikerling, M.; Song, D.; Liu, Z.

    2004-01-01

    'Full text:' In this work, we first investigate transport and reaction kinetics in single agglomerates of cathode catalyst layers in proton exchange fuel cells. Two types of spherical agglomerates are evaluated, which represent limiting structures that can be obtained by distinct synthetic procedures. One type consists of a mixture of carbon/catalyst particles and proton conducting perfluorosulfonated ionomer (PFSI). The other type consists of carbon/catalyst particles and water-filled pores. Performance of the former type is rationalized on the basis of the well-known Thiele-modulus. Characteristics of the latter type are studied using Nernst-Planck and Poisson equations. Aspects of current conversion, reactant and current distributions, and catalyst utilization are explored. In general, the PFSI-filled agglomerates exhibit more homogeneous distributions of reaction rates. Effectiveness factors for them are close to one. However, it was found that proton penetration depths in waterflooded agglomerates could be quite significant as well under certain conditions, resulting in unexpectedly high catalyst utilization. The effects of agglomerate radius and of boundary conditions at the agglomerate surface are studied. Moreover, using the same approach, we evaluate the performance of a flat PFSI-free catalyst layer with water-filled pore space. Compared with conventional composite catalyst layers impregnated with PFSI, the PFSI-free layer exhibits better performance and high Pt utilization for thicknesses less than 0.1 μm. The significance of these results for the optimization catalyst layers in view of operation conditions and synthesis methods is discussed. (author)

  19. Mean field based calculations with the Gogny force: Some theoretical tools to explore the nuclear structure

    Energy Technology Data Exchange (ETDEWEB)

    Peru, S. [CEA, DAM, DIF, Arpajon (France); Martini, M. [Ghent University, Department of Physics and Astronomy, Gent (Belgium); CEA, DAM, DIF, Arpajon (France); Universite Libre de Bruxelles, Institut d' Astronomie et d' Astrophysique, CP-226, Brussels (Belgium)

    2014-05-15

    We present a review of several works using the finite-range Gogny interaction in mean field approaches and beyond to explore the most striking nuclear structure features. Shell evolution along the N = 16, 20, 28, 40 isotopic chains is investigated. The static deformation obtained in the mean field description are shown to be often in disagreement with the one experimentally determined. Dynamics is addressed in a GCM-like method, including rotational degrees of freedom, namely the five-dimension collective Hamiltonian (5DCH). This framework allows the description of the low-energy collective excitations. Nevertheless, some data cannot be reproduced with the collective Hamiltonian approach. Thus the QRPA formalism is introduced and used to simultaneously describe high- and low-energy spectroscopy as well as collective and individual excitations. After the description of giant resonances in doubly magic exotic nuclei, the role of the intrinsic deformation in giant resonances is presented. The appearance of low-energy dipole resonances in light nuclei is also discussed. In particular the isoscalar or isovector nature of Pygmy states is debated. Then, the first microscopic fully coherent description of the multipole spectrum of heavy deformed nucleus {sup 238}U is presented. Finally, a comparison of the low-energy spectrum obtained within the two extensions of the static mean field, namely QRPA and 5DCH, is performed for 2{sup +} states in N = 16 isotones, nickel and tin isotopes. For the first time the different static and dynamic factors involved in the generation of the 2{sup +} states in the nickel isotopic chain, from drip line to drip line, can be analysed in only one set of coherent approaches, free of adjustable parameters, using the same two-body interaction D1S and the resulting HFB mean field. (orig.)

  20. A theoretical study of structural, opto-electronic and nonlinear properties of arylboroxine derivatives

    Science.gov (United States)

    Islam, Nasarul; Pandith, Altaf Hussain

    2018-01-01

    Density functional theory at CAM-B3LYP/6-311G++ (2d, 2p) level was employed to study the Triphenylboroxine derivatives ( TB) containing electron donating and electron substituents, for their charge transfer and nonlinear optical properties. The results reveal that electron donating groups facilitate the rapid electron injection as compared to unsubstituted TB. It was observed that upon substitution with electron donating groups, the TB derivatives show an increased double bond character in the B3-C18 bond indicating an increase in the degree of conjugation. The Frontier molecular orbital studies indicate that highest occupied molecular orbitals of the neutral molecules delocalize primarily over the three phenyl rings and bridging oxygen atoms, whereas the lowest unoccupied molecular orbitals localize largely on the two phenyl rings and the boron atoms. Further, the TD-DFT studies indicate that the maximum absorption band results from the electron transitions from the initial states that are contributed by the HOMO and HOMO-1 to the final states that are mainly contributed by the LUMOs. In addition, we have observed that the introduction of electron donating group to the TB-7 leads to more active nonlinear performance.

  1. A theoretical study on Love wave sensors in a structure with multiple viscoelastic layers on a piezoelectric substrate

    International Nuclear Information System (INIS)

    Liu, Jiansheng

    2014-01-01

    A theoretical method is used to analyze the performance of Love wave sensors with multiple viscoelastic guiding layers on a piezoelectric substrate. The method is based upon the theoretical model for multi-elastic-layer piezoelectric Love waves and the Maxwell–Weichert model for viscoelastic materials. The relationship between sensor performance and the characteristics of Love waves is discussed. Numerical calculation is completed for a Love wave delay line consisting of a viscoelastic SU-8 layer, an elastic SiO 2 layer, an ST-90°X quartz substrate and two interdigital transducers (IDTs) with a period of 40 μm deposited on the substrate surface. The calculated results prove that a Love wave sensor with such a two-layer structure can achieve better performance than a Love wave sensor with only one (visco)elastic or elastic guiding layer. Some interesting abnormal phenomena, such as an oscillation in mass velocity sensitivity (S mv ), are predicted at the area where tail-raising occurs in the propagation velocity. The method and the numerical results presented in this work may help in the development of a high-performing Love wave sensor with multiple layers. (papers)

  2. A Review of Structure Construction of Silk Fibroin Biomaterials from Single Structures to Multi-Level Structures

    Directory of Open Access Journals (Sweden)

    Yu Qi

    2017-03-01

    Full Text Available The biological performance of artificial biomaterials is closely related to their structure characteristics. Cell adhesion, migration, proliferation, and differentiation are all strongly affected by the different scale structures of biomaterials. Silk fibroin (SF, extracted mainly from silkworms, has become a popular biomaterial due to its excellent biocompatibility, exceptional mechanical properties, tunable degradation, ease of processing, and sufficient supply. As a material with excellent processability, SF can be processed into various forms with different structures, including particulate, fiber, film, and three-dimensional (3D porous scaffolds. This review discusses and summarizes the various constructions of SF-based materials, from single structures to multi-level structures, and their applications. In combination with single structures, new techniques for creating special multi-level structures of SF-based materials, such as micropatterning and 3D-printing, are also briefly addressed.

  3. Theoretical and experimental study of a modular accelerating structure of travelling waves sections for high gradient tests (MECCANO); Etude theorique et experimentale d`une structure acceleratrice a ondes progressives demontable pour des tests fort gradient (Structure dite ``MECCANO``)

    Energy Technology Data Exchange (ETDEWEB)

    Chanudet, M

    1996-06-04

    A modular system, MECCANO, has been developed at the Laboratoire de l`Accelerateur Lineaire d`Orsay to study the physical and technical phenomena of high electric fields in travelling waves structures in the context of future linear colliders which can reach TeV energies. The behaviour of the electric field inside the section MECCANO is considered from the theoretical point of view with numerical simulations and analytical representations and from the experimental side with low and high power measurements. An infinite and uniform structure is classically described by series of RLC resonant circuits. The basic RF properties of the fundamental mode are given. For a finite section, the matching of a forward or backward travelling wave of any phase advance per cell is also represented by means of RLC circuits. The variations of the reflection and transmission properties of the structure with frequency and a new procedure to match couplers have been modelled and experimentally verified. The electromagnetic behaviour of each cavity and of the whole structure have been studied, the fundamental and first high order modes have been simulated by 2D or 3D codes and measured at low power. The matching of the phase, the amplitude and the reflection level of the accelerator is described. This procedure is found to be extremely delicate due to the abrupt changes in the geometry of the cavities. The structure has been tested at fields superior to 150 MV/m. The behaviour of some materials and surface layers subject to high gradients are presented. (author) 46 refs.

  4. The sheaf-theoretic structure of non-locality and contextuality

    International Nuclear Information System (INIS)

    Abramsky, Samson; Brandenburger, Adam

    2011-01-01

    We use the mathematical language of sheaf theory to give a unified treatment of non-locality and contextuality, in a setting that generalizes the familiar probability tables used in non-locality theory to arbitrary measurement covers; this includes Kochen-Specker configurations and more. We show that contextuality, and non-locality as a special case, correspond exactly to obstructions to the existence of global sections. We describe a linear algebraic approach to computing these obstructions, which allows a systematic treatment of arguments for non-locality and contextuality. We distinguish a proper hierarchy of strengths of no-go theorems, and show that three leading examples—due to Bell, Hardy and Greenberger, Horne and Zeilinger, respectively—occupy successively higher levels of this hierarchy. A general correspondence is shown between the existence of local hidden-variable realizations using negative probabilities, and no-signalling; this is based on a result showing that the linear subspaces generated by the non-contextual and no-signalling models, over an arbitrary measurement cover, coincide. Maximal non-locality is generalized to maximal contextuality, and characterized in purely qualitative terms, as the non-existence of global sections in the support. A general setting is developed for the Kochen-Specker-type results, as generic, model-independent proofs of maximal contextuality, and a new combinatorial condition is given, which generalizes the ‘parity proofs’ commonly found in the literature. We also show how our abstract setting can be represented in quantum mechanics. This leads to a strengthening of the usual no-signalling theorem, which shows that quantum mechanics obeys no-signalling for arbitrary families of commuting observables, not just those represented on different factors of a tensor product. (paper)

  5. Theoretical hyperfine structures of 19F i and 17O i

    Science.gov (United States)

    Aourir, Nouria; Nemouchi, Messaoud; Godefroid, Michel; Jönsson, Per

    2018-03-01

    Multiconfiguration Hartree-Fock (MCHF) and multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations are performed for the 2 p5P2o , 2 p4(3P ) 3 s 4P , 2 p4(3P ) 3 s 2P , and 2 p4(3P ) 3 p 4So states of 19F i to determine their hyperfine constants. Several computing strategies are considered to investigate electron correlation and relativistic effects. High-order correlation contributions are included in MCHF calculations based on single and double multireference expansions. The largest components of the single reference MCHF wave functions are selected to define the multireference (MR) sets. In this scheme, relativistic corrections are evaluated in the Breit-Pauli approximation. A similar strategy is used for the calculation of MCDHF relativistic wave functions and hyperfine parameters. While correlation and relativistic corrections are found to be rather small for the ground state, we highlight large relativistic effects on the hyperfine constant A3 /2 of 2 p4(3P ) 3 p 4So and, to a lesser extent, on A1 /2 of 2 p4(3P ) 3 s 4P . As expected for such a light system, electron correlation effects dominate over relativity in the calculation of the hyperfine interaction of all other levels considered. We also revisit the hyperfine constants of 2 p3(4S ) 3 s S5o and 2 p3(4S ) 3 p 5P in 17O using similar strategies. The results are found to be in excellent agreement with experiment.

  6. Dogmatism, Locus of Control, Perceived Counselor Self-Efficacy, and the Theoretical Orientation of Students in a Master's Level Counseling Practicum

    Science.gov (United States)

    Benesh, Andrew Christopher

    2017-01-01

    Purpose: The purpose of this study was to fill a gap in the literature by examining the relationship between dogmatism, locus of control, counselor self-efficacy, and counselor theoretical orientation in a sample of master's level practicum students. Method: A total of 45 master's practicum students completed a series of four instruments, the DOG…

  7. Adsorption-Induced Deformation of Hierarchically Structured Mesoporous Silica-Effect of Pore-Level Anisotropy.

    Science.gov (United States)

    Balzer, Christian; Waag, Anna M; Gehret, Stefan; Reichenauer, Gudrun; Putz, Florian; Hüsing, Nicola; Paris, Oskar; Bernstein, Noam; Gor, Gennady Y; Neimark, Alexander V

    2017-06-06

    The goal of this work is to understand adsorption-induced deformation of hierarchically structured porous silica exhibiting well-defined cylindrical mesopores. For this purpose, we performed an in situ dilatometry measurement on a calcined and sintered monolithic silica sample during the adsorption of N 2 at 77 K. To analyze the experimental data, we extended the adsorption stress model to account for the anisotropy of cylindrical mesopores, i.e., we explicitly derived the adsorption stress tensor components in the axial and radial direction of the pore. For quantitative predictions of stresses and strains, we applied the theoretical framework of Derjaguin, Broekhoff, and de Boer for adsorption in mesopores and two mechanical models of silica rods with axially aligned pore channels: an idealized cylindrical tube model, which can be described analytically, and an ordered hexagonal array of cylindrical mesopores, whose mechanical response to adsorption stress was evaluated by 3D finite element calculations. The adsorption-induced strains predicted by both mechanical models are in good quantitative agreement making the cylindrical tube the preferable model for adsorption-induced strains due to its simple analytical nature. The theoretical results are compared with the in situ dilatometry data on a hierarchically structured silica monolith composed by a network of mesoporous struts of MCM-41 type morphology. Analyzing the experimental adsorption and strain data with the proposed theoretical framework, we find the adsorption-induced deformation of the monolithic sample being reasonably described by a superposition of axial and radial strains calculated on the mesopore level. The structural and mechanical parameters obtained from the model are in good agreement with expectations from independent measurements and literature, respectively.

  8. Theoretical study of the structure and optical properties of rare-earth-doped BeF2 glass

    International Nuclear Information System (INIS)

    Brawer, S.; Weber, M.J.

    1980-01-01

    We investigate the question of whether the local structure of a glass can be deduced directly from its optical spectra by testing such a procedure on a model system. The model system was Eu 3+ -doped BeF 2 glass generated the Monte Carlo technique of statistical mechanics. The optical energy levels of Eu 3+ were calculated from a point charge model. Using the resulting spectra as data, it is shown that details of the structure of the rare-earth ion sites of the simulated glass cannot be reconstructed uniquely from the data. Based on these results, it is concluded that reliable glass structure cannot be deduced from optical spectra

  9. Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

    Science.gov (United States)

    Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.

    2017-10-01

    A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.

  10. 3-Ishwarone, a Rare Ishwarane Sesquiterpene from Peperomia scandens Ruiz & Pavon: Structural Elucidation through a Joint Experimental and Theoretical Study

    Directory of Open Access Journals (Sweden)

    Fernando M. dos S.

    2013-10-01

    Full Text Available 3-Ishwarone, (1, a sesquiterpene with a rare ishwarane skeleton, was isolated from Peperomia scandens Ruiz & Pavon (Piperaceae. Its structure was unambiguously determined by 1D- and 2D-NMR and infrared analyses, as well as by comparative theoretical studies which involved calculations of 13C-NMR chemical shifts, using the Density Functional Theory (DFT with the mPW1PW91 hybrid functional and Pople’s 6-31G(d basis set, and of vibrational frequencies, using the B3LYP hybrid functional and triple ζ Dunning’s correlation consistent basis set (cc-pVTZ, of (1 and three of its possible diastereomers, compounds 2–4.

  11. Group theoretical and Hamiltonian structures of integrable evolution equations in 1x1 and 2x1 dimensions

    International Nuclear Information System (INIS)

    Konopel'chenko, B.G.

    1983-01-01

    New results in investigation of the group-theoretical and hamiltonian structure of the integrable evolution equations in 1+1 and 2+1 dimensions are briefly reviewed. Main general results, such as the form of integrable equations, Baecklund transfomations, symmetry groups, are turned out to have the same form for different spectral problems. The used generalized AKNS-method (the Ablowitz Kaup, Newell and Segur method) permits to prove that all nonlinear evolution equations considered are hamiltonians. The general condition of effective application of the ACNS mehtod to the concrete spectral problem is the possibility to calculate a recursion operator explicitly. The embedded representation is shown to be a fundamental object connected with different aspects of the inverse scattering problem

  12. Theoretical modeling of heating and structure alterations in cartilage under laser radiation with regard to water evaporation and diffusion dominance

    Science.gov (United States)

    Sobol, Emil N.; Kitai, Moishe S.; Jones, Nicholas; Sviridov, Alexander P.; Milner, Thomas E.; Wong, Brian

    1998-05-01

    We develop a theoretical model to calculate the temperature field and the size of modified structure area in cartilaginous tissue. The model incorporates both thermal and mass transfer in a tissue regarding bulk absorption of laser radiation, water evaporation from a surface and temperature dependence of diffusion coefficient. It is proposed that due to bound- to free-phase transition of water in cartilage heated to about 70 degrees Celsius, some parts of cartilage matrix (proteoglycan units) became more mobile. The movement of these units takes place only when temperature exceed 70 degrees Celsius and results in alteration of tissue structure (denaturation). It is shown that (1) the maximal temperature is reached not on the surface irradiated at some distance from the surface; (2) surface temperature reaches a plateau quicker that the maximal temperature; (3) the depth of denatured area strongly depends on laser fluence and wavelength, exposure time and thickness of cartilage. The model allows to predict and control temperature and depth of structure alterations in the course of laser reshaping and treatment of cartilage.

  13. A systematic theoretical study of the electronic structures of porphyrin dimers: DFT and TD-DFT calculations on diporphyrins linked by ethane, ethene, ethyne, imine, and azo bridges.

    Science.gov (United States)

    Rintoul, Llew; Harper, Shannon R; Arnold, Dennis P

    2013-11-21

    Theoretical calculations of the geometries, electronic structures and electronic absorption spectra of a series of covalently-linked porphyrin dimers are reported. The diporphyrins comprise 5,10,15-triphenylporphyrinatozinc(II) (ZnTriPP) units linked through the meso carbons by two-atom bridges, namely 1,2-ethanediyl (1), trans-1,2-ethenediyl (2), ethynediyl (3), 1,2-iminomethenediyl (4), and transdiazenediyl (5). The structures were optimised in toluene solvent by Density Functional Theory (DFT), using the integral equation formalism variant of the polarizable continuum model. The calculations were performed using the B3LYP functional and the 6-31G(d,p) basis set. The complete molecules were modelled, with no substitution of smaller groups on the periphery. In parallel, the compounds 2–5 were prepared by known or novel synthetic routes, to enable comparisons of experimental electronic absorption spectra with those calculated using time dependent-DFT at the same level of theory. As the ethane dimer 1 is not yet synthetically accessible, the model monomer meso-2-phenylethylZnTriPP was used for comparisons with the theoretical predictions. The results form a self-consistent set, enabling for the first time legitimate comparisons of the electronic structures of the series, especially regarding the degree to which the porphyrin p-systems interact by conjugation across the bridges. The theoretical calculations of the electronic transitions match the observed spectra in toluene to a remarkable degree, especially with respect to the peak maximum of the Q band, which represents to a large degree the energy of the HOMO–LUMO transition. The imine 4 is intrinsically polar due to the asymmetric bridge, and the HOMO is located almost exclusively on the ZnTriPP unit attached to the nitrogen of the imine, and the LUMO on the C-attached ring. Thus the Q-band transition is mapped as a comprehensive charge-transfer from the former ring to the latter. This may have consequences

  14. On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study

    International Nuclear Information System (INIS)

    Jia, Juanjuan; Kara, Abdelkader; Pasquali, Luca; Bendounan, Azzedine; Sirotti, Fausto; Esaulov, Vladimir A.

    2015-01-01

    Characteristic core level binding energies (CLBEs) are regularly used to infer the modes of molecular adsorption: orientation, organization, and dissociation processes. Here, we focus on a largely debated situation regarding CLBEs in the case of chalcogen atom bearing molecules. For a thiol, this concerns the case when the CLBE of a thiolate sulfur at an adsorption site can be interpreted alternatively as due to atomic adsorption of a S atom, resulting from dissociation. Results of an investigation of the characteristics of thiol self-assembled monolayers (SAMs) obtained by vacuum evaporative adsorption are presented along with core level binding energy calculations. Thiol ended SAMs of 1,4-benzenedimethanethiol (BDMT) obtained by evaporation on Au display an unconventional CLBE structure at about 161.25 eV, which is close to a known CLBE of a S atom on Au. Adsorption and CLBE calculations for sulfur atoms and BDMT molecules are reported and allow delineating trends as a function of chemisorption on hollow, bridge, and atop sites and including the presence of adatoms. These calculations suggest that the 161.25 eV peak is due to an alternative adsorption site, which could be associated to an atop configuration. Therefore, this may be an alternative interpretation, different from the one involving the adsorption of atomic sulfur resulting from the dissociation process of the S–C bond. Calculated differences in S(2p) CLBEs for free BDMT molecules, SH group sulfur on top of the SAM, and disulfide are also reported to clarify possible errors in assignments

  15. On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Jia, Juanjuan [Institut des Sciences Moléculaires d’Orsay, Université-Paris Sud, 91405 Orsay (France); CNRS, UMR 8214, Institut des Sciences Moléculaires d’Orsay, Orsay ISMO, Bâtiment 351, Université Paris Sud, 91405 Orsay (France); Kara, Abdelkader, E-mail: abdelkader.kara@ucf.edu, E-mail: vladimir.esaulov@u-psud.fr [Department of Physics, University of Central Florida, Orlando, Florida 32816 (United States); Pasquali, Luca [Dipartimento di Ingegneria “E. Ferrari,” Università di Modena e Reggio Emilia, Via Vignolese 905, 41125 Modena (Italy); IOM-CNR, s.s. 14, Km. 163.5 in AREA Science Park, 34149 Basovizza, Trieste (Italy); Department of Physics, University of Johannesburg, P.O. Box 524, Auckland Park 2006 (South Africa); Bendounan, Azzedine; Sirotti, Fausto [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette Cedex (France); Esaulov, Vladimir A., E-mail: abdelkader.kara@ucf.edu, E-mail: vladimir.esaulov@u-psud.fr [Institut des Sciences Moléculaires d’Orsay, Université-Paris Sud, 91405 Orsay (France); CNRS, UMR 8214, Institut des Sciences Moléculaires d’Orsay, Orsay ISMO, Bâtiment 351, Université Paris Sud, 91405 Orsay (France); IOM-CNR, s.s. 14, Km. 163.5 in AREA Science Park, 34149 Basovizza, Trieste (Italy)

    2015-09-14

    Characteristic core level binding energies (CLBEs) are regularly used to infer the modes of molecular adsorption: orientation, organization, and dissociation processes. Here, we focus on a largely debated situation regarding CLBEs in the case of chalcogen atom bearing molecules. For a thiol, this concerns the case when the CLBE of a thiolate sulfur at an adsorption site can be interpreted alternatively as due to atomic adsorption of a S atom, resulting from dissociation. Results of an investigation of the characteristics of thiol self-assembled monolayers (SAMs) obtained by vacuum evaporative adsorption are presented along with core level binding energy calculations. Thiol ended SAMs of 1,4-benzenedimethanethiol (BDMT) obtained by evaporation on Au display an unconventional CLBE structure at about 161.25 eV, which is close to a known CLBE of a S atom on Au. Adsorption and CLBE calculations for sulfur atoms and BDMT molecules are reported and allow delineating trends as a function of chemisorption on hollow, bridge, and atop sites and including the presence of adatoms. These calculations suggest that the 161.25 eV peak is due to an alternative adsorption site, which could be associated to an atop configuration. Therefore, this may be an alternative interpretation, different from the one involving the adsorption of atomic sulfur resulting from the dissociation process of the S–C bond. Calculated differences in S(2p) CLBEs for free BDMT molecules, SH group sulfur on top of the SAM, and disulfide are also reported to clarify possible errors in assignments.

  16. 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

  17. High-level waste canister envelope study: structural analysis

    International Nuclear Information System (INIS)

    1977-11-01

    The structural integrity of waste canisters, fabricated from standard weight Type 304L stainless steel pipe, was analyzed for sizes ranging from 8 to 24 in. diameter and 10 to 16 feet long under normal, abnormal, and improbable life cycle loading conditions. The canisters are assumed to be filled with vitrified high-level nuclear waste, stored temporarily at a fuel reprocessing plant, and then transported for storage in an underground salt bed or other geologic storage. In each of the three impact conditions studies, the resulting impact force is far greater than the elastic limit capacity of the material. Recommendations are made for further study

  18. Level structures of neutron-rich Xe isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Ahmad, I.; Lister, C.J.; Morss, L.R. [and others

    1995-08-01

    The level structures of neutron-rich Xe isotopes were determined by observing prompt gamma-ray coincidences in {sup 248}Cm fission fragments. A 5-mg {sup 248}Cm, in the form of {sup 248}Cm-KCl pellet, was placed inside Eurogam array which consisted of 45 Compton-suppressed Ge detectors and 5 Low-Energy Photon Spectrometers. Transitions in Xe isotopes were identified by the appearance of new peaks in the {gamma}-ray spectra obtained by gating on the gamma peaks of the complementary Mo fragments.

  19. The temporal structure of pollution levels in developed cities.

    Science.gov (United States)

    Barrigón Morillas, Juan Miguel; Ortiz-Caraballo, Carmen; Prieto Gajardo, Carlos

    2015-06-01

    Currently, the need for mobility can cause significant pollution levels in cities, with important effects on health and quality of life. Any approach to the study of urban pollution and its effects requires an analysis of spatial distribution and temporal variability. It is a crucial dilemma to obtain proven methodologies that allow an increase in the quality of the prediction and the saving of resources in the spatial and temporal sampling. This work proposes a new analytical methodology in the study of temporal structure. As a result, a model for estimating annual levels of urban traffic noise was proposed. The average errors are less than one decibel in all acoustics indicators. A new working methodology of urban noise has begun. Additionally, a general application can be found for the study of the impacts of pollution associated with traffic, with implications for urban design and possibly in economic and sociological aspects. Copyright © 2015 Elsevier B.V. All rights reserved.

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

    Science.gov (United States)

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

    2018-05-01

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

  1. THEORETICAL STRUCTURE OF THE KUTADGU BİLİG KUTADGU BİLİG’İN TEORİK YAPISI

    Directory of Open Access Journals (Sweden)

    İsmail TAŞ

    2010-07-01

    Full Text Available The Kutadgu Bilig is a Karakhanid work from the 11th century written by Yusuf Khas Hâjib of Balasagun for the prince of Kashgar. Translated, the title means something like “The Wisdom which brings Happiness”. The text reflects the author’s and his society’s beliefs, feelins, and practices with regard to quite a few topics , and depicts interesting facets of various aspects of life in the Karakhanid empire. The Kutadgu Bilig is structured around the relations between four main characters, each representing an abstract principle (overtly stated by the author .These representational characters are Kün-Togdı (Justice, Ay-Toldı (Fortune, Ögdülmiş (Intellect/ Wisdom, Odgurmış (Man’s Last And. These are very important characters since they demonstrate the theoretical structure of the Kutadgu Bilig. In this respect, we think that the Kutadgu Bilig reflects the theoretical structure of the traditional Islamic philosophy. Kutadgu Bilig Yusuf Has Hacib tarafından yazılan ve Karahanlılar dönemine ait bir eserdir. Eserin başlığı “Mutluluk Veren Bilgi” anlamına gelir. Bu anlamda eser Yusuf’un ve döneminin inançlarını, duygularını ve düşüncelerini yansıtması bakımından önemlidir. Eser birbiriyle alakalı dört temel temsilî karakter üzerine kurulmuştur. Bu karakterler ve temsilleri şunlardır: Kün Togdı (Adalet, Ay Toldı (Mutluluk, Ögdülmiş (Akıl/Bilgi, Odgurmış (Akıbet. Bunlar eserin teorik yapısı bakımından oldukça önemlidir. Söz konusu karakterler teorik yapının birbirini tamamlayan unsurları olarak ortaya çıkmaktadır. Eser bu gözle bakıldığında geleneksel İslam Felsefesinin teorik yapısını yansıtmaktadır.

  2. Tautomerism in o-hydroxyanilino-1,4-naphthoquinone derivatives: Structure, NMR, HPLC and density functional theoretic investigations

    Science.gov (United States)

    Bhand, Sujit; Patil, Rishikesh; Shinde, Yogesh; Lande, Dipali N.; Rao, Soniya S.; Kathawate, Laxmi; Gejji, Shridhar P.; Weyhermüller, Thomas; Salunke-Gawali, Sunita

    2016-11-01

    Structure and spectral characteristics of 'Ortho' ((E)-4-hydroxy-2-(2‧-(4‧-R)-hydroxyphenyl)-imino)-naphthalen-1(2H)-one) and 'para' (2-(2‧-(4‧-R)-hydroxyphenyl)-amino)-1,4-naphthoquinone) tautomers of o-hydroxyanilino-1,4-naphthoquinone derivatives (Rdbnd H, 1A; sbnd CH3, 2A; and -Cl, 3A) are investigated using the 1H, 13C, DEPT, gDQCOSY, gHSQCAD NMR, HPLC, cyclic voltammetry techniques combined with the density functional theory. The compound 2A crystallizes in monoclinic space group P21/c. wherein the polymer chain is facilitated via Osbnd H⋯O and Csbnd H⋯O intermolecular hydrogen bonding. Marginal variations in bond distances in quinonoid and aminophenol moieties render structural flexibility to these compounds those in solution exist as exist in 'ortho - para' tautomers. 1H and 13C NMR spectra in DMSO-d6 showed two sets of peaks in all compounds; whereas only the para tautomer of for 1A and 2A, the para tautomer is predominant in CD3CN solution. Further the ortho-para interconversion is accompanied by a large up-field signals for C(3)sbnd H(3) in their 1H and 13C NMR spectra. These inferences are corroborated by the density functional theoretic calculations.

  3. Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

    Energy Technology Data Exchange (ETDEWEB)

    Martín-Ramos, Pablo [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Advanced Materials Laboratory, ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain); Silva, Pedro S. Pereira, E-mail: psidonio@pollux.fis.uc.pt [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Chamorro-Posada, Pedro [Higher Technical School of Telecommunications Engineering, Universidad de Valladolid, Campus Miguel Delibes, Paseo Belén 15, 47011 Valladolid (Spain); Silva, Manuela Ramos [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Milne, Bruce F. [Centre for Computational Physics, Department of Physics, Universidade de Coimbra, P-3004-516 Coimbra (Portugal); Donostia International Physics Centre, Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Nogueira, Fernando [Centre for Computational Physics, Department of Physics, Universidade de Coimbra, P-3004-516 Coimbra (Portugal); Martín-Gil, Jesús [Advanced Materials Laboratory, ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain)

    2015-06-15

    A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac){sub 3}(bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase. - Highlights: • Synthesis and structure of a new erbium(III) β-diketonate complex. • TDDFT used for the first time to calculate the optical absorption spectrum. • Complex show strong near-infrared luminescence at 1.53 µm due to antenna effect.

  4. Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

    International Nuclear Information System (INIS)

    Martín-Ramos, Pablo; Silva, Pedro S. Pereira; Chamorro-Posada, Pedro; Silva, Manuela Ramos; Milne, Bruce F.; Nogueira, Fernando; Martín-Gil, Jesús

    2015-01-01

    A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac) 3 (bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase. - Highlights: • Synthesis and structure of a new erbium(III) β-diketonate complex. • TDDFT used for the first time to calculate the optical absorption spectrum. • Complex show strong near-infrared luminescence at 1.53 µm due to antenna effect

  5. Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain

    Science.gov (United States)

    Wu, Wei; Fisher, A. J.; Harrison, N. M.

    2011-07-01

    We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine [Cu(II)Pc] crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green’s function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap, and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α and β phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

  6. Experimental and theoretical study of electronic structure of aluminum in extreme conditions with X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Festa, Floriane

    2013-01-01

    Matter in extreme conditions belongs to Warm Dense Matter regime which lays between dense plasma regime and condensed matter. This regime is still not well known, indeed it is very complex to generate such plasma in the laboratory to get experimental data and validate models. The goal of this thesis is to study electronic structure of aluminum in extreme conditions with X-ray absorption spectroscopy. Experimentally aluminum has reached high densities and high temperatures, up to now unexplored. An X-ray source has also been generated to probe highly compressed aluminum. Two spectrometers have recorded aluminum absorption spectra and aluminum density and temperature conditions have been deduced thanks to optical diagnostics. Experimental spectra have been compared to ab initio spectra, calculated in the same conditions. The theoretical goal was to validate the calculation method in high densities and high temperatures regime with the study of K-edge absorption modifications. We also used absorption spectra to study the metal-non metal transition which takes place at low density (density ≤ solid density). This transition could be study with electronic structure modifications of the system. (author) [fr

  7. Fee structures for low-level radioactive waste disposal

    International Nuclear Information System (INIS)

    Sutherland, A.A.; Baird, R.D.; Rogers, V.C.

    1988-01-01

    Some compacts and states require that the fee system at their new low-level waste (LLW) disposal facility be based on the volume and radioactive hazard of the wastes. The fee structure discussed in this paper includes many potential fee elements that could be used to recover the costs of disposal and at the same time influence the volume and nature of waste that arrives at the disposal facility. It includes a base fee which accounts for some of the underlying administrative costs of disposal, and a broad range of charges related to certain parameters of the waste, such as volume, radioactivity, etc. It also includes credits, such as credits for waste with short-lived radionuclides or superior waste forms. The fee structure presented should contain elements of interest to all states and compacts. While no single disposal facility is likely to incorporate all of the elements discussed here in its fee structure, the paper presents a fairly exhaustive list of factors worth considering

  8. Theoretical Mathematics

    Science.gov (United States)

    Stöltzner, Michael

    Answering to the double-faced influence of string theory on mathematical practice and rigour, the mathematical physicists Arthur Jaffe and Frank Quinn have contemplated the idea that there exists a `theoretical' mathematics (alongside `theoretical' physics) whose basic structures and results still require independent corroboration by mathematical proof. In this paper, I shall take the Jaffe-Quinn debate mainly as a problem of mathematical ontology and analyse it against the backdrop of two philosophical views that are appreciative towards informal mathematical development and conjectural results: Lakatos's methodology of proofs and refutations and John von Neumann's opportunistic reading of Hilbert's axiomatic method. The comparison of both approaches shows that mitigating Lakatos's falsificationism makes his insights about mathematical quasi-ontology more relevant to 20th century mathematics in which new structures are introduced by axiomatisation and not necessarily motivated by informal ancestors. The final section discusses the consequences of string theorists' claim to finality for the theory's mathematical make-up. I argue that ontological reductionism as advocated by particle physicists and the quest for mathematically deeper axioms do not necessarily lead to identical results.

  9. Theoretical study of the local structures and the EPR parameters for RLNKB glasses with VO2+ and Cu2+ dopants

    Science.gov (United States)

    Ding, Chang-Chun; Wu, Shao-Yi; Wu, Li-Na; Zhang, Li-Juan; Peng, Li; Wu, Ming-He; Teng, Bao-Hua

    2018-02-01

    The electron paramagnetic resonance (EPR) parameters and local structures for impurities VO2+ and Cu2+ in RO-Li2O-Na2O-K2O-B2O3 (RLNKB; R = Zn, Mg, Sr and Ba) glasses are theoretically investigated by using the perturbation formulas of the EPR parameters for tetragonally compressed octahedral 3d1 and tetragonally elongated octahedral 3d9 clusters, respectively. The VO2+ and Cu2+ dopants are found to undergo the tetragonal compression (characterized by the negative relative distortion ratios ρ ≈ -3%, -0.98%, -1% and -0.8% for R = Zn, Mg, Sr and Ba) and elongation (characterized by the positive relative distortion ratios ρ ≈ 29%, 17%, 16% and 28%), respectively, due to the Jahn-Teller effect. Both dopants show similar overall decreasing trends of cubic field parameter Dq and covalency factor N with decreasing electronegativity of alkali earth cation R. The conventional optical basicities Λth and local optical basicities Λloc are calculated for both systems, and the local Λloc are higher for Cu2+ than for VO2+ in the same RLNKB glass, despite the opposite relationship for the conventional Λth. This point is supported by the weaker covalency or stronger ionicity for Cu2+ than VO2+ in the same RLNKB system, characterized by the larger N in the former. The above comparative analysis on the spectral and local structural properties would be helpful to understand structures and spectroscopic properties for the similar oxide glasses with transition-metal dopants of complementary electronic configurations.

  10. Structural variability in Cu(I) and Ag(I) coordination polymers with a flexible dithione ligand: Synthesis, crystal structure, microbiological and theoretical studies

    Energy Technology Data Exchange (ETDEWEB)

    Beheshti, Azizolla, E-mail: a.beheshti@scu.ac.ir [Department of Chemistry, Faculty of Sciences, Shahid Chamran University of Ahvaz, Ahvaz (Iran, Islamic Republic of); Nozarian, Kimia; Babadi, Susan Soleymani; Noorizadeh, Siamak [Department of Chemistry, Faculty of Sciences, Shahid Chamran University of Ahvaz, Ahvaz (Iran, Islamic Republic of); Motamedi, Hossein [Department of Biology, Faculty of Sciences, Shahid Chamran University of Ahvaz, Ahvaz (Iran, Islamic Republic of); Mayer, Peter [LMU München Department Chemie, Butenandtstr 5-13, D-81377 München (Germany); Bruno, Giuseppe [Dipartimento di Chimica Inorganica, Università di Messina, Vill. S. Agata, Salita Sperone 31, 98166 Messina (Italy); Rudbari, Hadi Amiri [Faculty of Chemistry, University of Isfahan, Isfahan 81746-73441 (Iran, Islamic Republic of)

    2017-05-15

    Two new compounds namely [Cu(SCN)(µ-L)]{sub n} (1) and ([Ag (µ{sub 2}-L)](ClO{sub 4})){sub n} (2) have been synthesized at room temperature by one-pot reactions between the 1,1-(1,4-butanediyl)bis(1,3-dihydro-3-methyl-1H-imidazole- 2-thione) (L) and appropriate copper(I) and silver(I) salts. These polymers have been characterized by single crystal X-ray diffraction, XRPD, TGA, elemental analysis, infrared spectroscopy, antibacterial activity and scanning probe microscopy studies. In the crystal structure of 1, copper atoms have a distorted trigonal planar geometry with a CuS{sub 2}N coordination environment. Each of the ligands in the structure of 1 acting as a bidentate S-bridging ligand to form a 1D chain structure. Additionally, the adjacent 1D chains are interconnected by the intermolecular C-H…S interactions to create a 2D network structure. In contrast to 1, in the cationic 3D structure of 2 each of the silver atoms exhibits an AgS{sub 4} tetrahedral geometry with 4-membered Ag{sub 2}S{sub 2} rings. In the structure of 2, the flexible ligand adopts two different conformations; gauche-anti-gauche and anti-anti-anti. The antibacterial studies of these polymers showed that polymer 2 is more potent antibacterial agent than 1. Scanning probe microscopy (SPM) study of the treated bacteria was carried out to investigate the structural changes cause by the interactions between the polymers and target bacteria. Theoretical study of polymer 1 investigated by the DFT calculations indicates that observed transitions at 266 nm and 302 nm in the UV–vis spectrum could be attributed to the π→π* and MLCT transitions, respectively. - Graphical abstract: Two new Cu(I) and Ag(I) coordination polymers have been have been synthesized by one-pot reactions. Copper complex has a 2D non-covalent structure, but silver compound is a 3D coordination compound. These compounds have effective antibacterial activity. - Highlights: • Cu(I) and Ag(I) based coordination polymers

  11. Water interactions with condensed organic phases: a combined experimental and theoretical study of molecular-level processes

    Science.gov (United States)

    Johansson, Sofia M.; Kong, Xiangrui; Thomson, Erik S.; Papagiannakopoulos, Panos; Pettersson, Jan B. C.; Lovrić, Josip; Toubin, Céline

    2016-04-01

    Water uptake on aerosol particles modifies their chemistry and microphysics with important implications for air quality and climate. A large fraction of the atmospheric aerosol consists of organic aerosol particles or inorganic particles with condensed organic components. Here, we combine laboratory studies using the environmental molecular beam (EMB) method1 with molecular dynamics (MD) simulations to characterize water interactions with organic surfaces in detail. The over-arching aim is to characterize the mechanisms that govern water uptake, in order to guide the development of physics-based models to be used in atmospheric modelling. The EMB method enables molecular level studies of interactions between gases and volatile surfaces at near ambient pressure,1 and the technique may provide information about collision dynamics, surface and bulk accommodation, desorption and diffusion kinetics. Molecular dynamics simulations provide complementary information about the collision dynamics and initial interactions between gas molecules and the condensed phase. Here, we focus on water interactions with condensed alcohol phases that serve as highly simplified proxies for systems in the environment. Gas-surface collisions are in general found to be highly inelastic and result in efficient surface accommodation of water molecules. As a consequence, surface accommodation of water can be safely assumed to be close to unity under typical ambient conditions. Bulk accommodation is inefficient on solid alcohol and the condensed materials appear to produce hydrophobic surface structures, with limited opportunities for adsorbed water to form hydrogen bonds with surface molecules. Accommodation is significantly more efficient on the dynamic liquid alcohol surfaces. The results for n-butanol (BuOH) are particularly intriguing where substantial changes in water accommodation taking place over a 10 K interval below and above the BuOH melting point.2 The governing mechanisms for the

  12. Modeling level structures of odd-odd deformed nuclei

    International Nuclear Information System (INIS)

    Hoff, R.W.; Kern, J.; Piepenbring, R.; Boisson, J.P.

    1984-01-01

    A technique for modeling quasiparticle excitation energies and rotational parameters in odd-odd deformed nuclei has been applied to actinide species where new experimental data have been obtained by use of neutron-capture gamma-ray spectroscopy. The input parameters required for the calculation were derived from empirical data on single-particle excitations in neighboring odd-mass nuclei. Calculated configuration-specific values for the Gallagher-Moszkowski splittings were used. Calculated and experimental level structures for 238 Np, 244 Am, and 250 Bk are compared, as well as those for several nuclei in the rare-earth region. The agreement for the actinide species is excellent, with bandhead energies deviating 22 keV and rotational parameters 5%, on the average. Corresponding average deviations for five rare-earth nuclei are 47 keV and 7%. Several applications of this modeling technique are discussed. 18 refs., 5 figs., 4 tabs

  13. Topology optimization of hyperelastic structures using a level set method

    Science.gov (United States)

    Chen, Feifei; Wang, Yiqiang; Wang, Michael Yu; Zhang, Y. F.

    2017-12-01

    Soft rubberlike materials, due to their inherent compliance, are finding widespread implementation in a variety of applications ranging from assistive wearable technologies to soft material robots. Structural design of such soft and rubbery materials necessitates the consideration of large nonlinear deformations and hyperelastic material models to accurately predict their mechanical behaviour. In this paper, we present an effective level set-based topology optimization method for the design of hyperelastic structures that undergo large deformations. The method incorporates both geometric and material nonlinearities where the strain and stress measures are defined within the total Lagrange framework and the hyperelasticity is characterized by the widely-adopted Mooney-Rivlin material model. A shape sensitivity analysis is carried out, in the strict sense of the material derivative, where the high-order terms involving the displacement gradient are retained to ensure the descent direction. As the design velocity enters into the shape derivative in terms of its gradient and divergence terms, we develop a discrete velocity selection strategy. The whole optimization implementation undergoes a two-step process, where the linear optimization is first performed and its optimized solution serves as the initial design for the subsequent nonlinear optimization. It turns out that this operation could efficiently alleviate the numerical instability and facilitate the optimization process. To demonstrate the validity and effectiveness of the proposed method, three compliance minimization problems are studied and their optimized solutions present significant mechanical benefits of incorporating the nonlinearities, in terms of remarkable enhancement in not only the structural stiffness but also the critical buckling load.

  14. Fine structure of V2+ energy levels in CsCaF3:V2+

    International Nuclear Information System (INIS)

    Avram, C.N.; Brik, M.G.

    2004-01-01

    Theoretical investigations of the fine structure of the lasing 4 T 2g level in a CsCaF 3 :V 2+ crystal were carried out. The spin-orbit splitting of the 4 T 2g term in the static low crystal field was obtained from the Eisenstein matrices and using parameters (Dq, B, C, ζ SO ) appropriate for the 4 T 2g - 4 A 2g zero-phonon line. The 4 T 2g spinor splitting has been modeled by the second-order spin-orbit Hamiltonian. The effect of the dynamical Jahn-Teller interaction on the spin-orbit splitting of the 4 T 2g term was taken into account; the Jahn-Teller stabilization energy, ZPL splitting and the Huang-Rhys parameter for the e g normal mode were all evaluated

  15. High-level theoretical characterization of the vinoxy radical (•CH2CHO) + O2 reaction

    Science.gov (United States)

    Weidman, Jared D.; Allen, Ryan T.; Moore, Kevin B.; Schaefer, Henry F.

    2018-05-01

    Numerous processes in atmospheric and combustion chemistry produce the vinoxy radical (•CH2CHO). To understand the fate of this radical and to provide reliable energies needed for kinetic modeling of such processes, we have examined its reaction with O2 using highly reliable theoretical methods. Utilizing the focal point approach, the energetics of this reaction and subsequent reactions were obtained using coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)] extrapolated to the complete basis set limit. These extrapolated energies were appended with several corrections including a treatment of full triples and connected quadruple excitations, i.e., CCSDT(Q). In addition, this study models the initial vinoxy radical + O2 reaction for the first time with multireference methods. We predict a barrier for this reaction of approximately 0.4 kcal mol-1. This result agrees with experimental findings but is in disagreement with previous theoretical studies. The vinoxy radical + O2 reaction produces a 2-oxoethylperoxy radical which can undergo a number of unimolecular reactions. Abstraction of a β-hydrogen (a 1,4-hydrogen shift) and dissociation back to reactants are predicted to be competitive to each other due to their similar barriers of 21.2 and 22.3 kcal mol-1, respectively. The minimum-energy β-hydrogen abstraction pathway produces a hydroperoxy radical (QOOH) that eventually decomposes to formaldehyde, CO, and •OH. Two other unimolecular reactions of the peroxy radical are α-hydrogen abstraction (38.7 kcal mol-1 barrier) and HO2• elimination (43.5 kcal mol-1 barrier). These pathways lead to glyoxal + •OH and ketene + HO2• formation, respectively, but they are expected to be uncompetitive due to their high barriers.

  16. Energy Levels, wavelengths and hyperfine structure measurements of Sc II

    Science.gov (United States)

    Hala, Fnu; Nave, Gillian

    2018-01-01

    Lines of singly ionized Scandium (Sc II) along with other Iron group elements have been observed [1] in the region surrounding the massive star Eta Carinae [2,3] called the strontium filament (SrF). The last extensive analysis of Sc II was the four-decade old work of Johansson & Litzen [4], using low-resolution grating spectroscopy. To update and extend the Sc II spectra, we have made observation of Sc/Ar, Sc/Ne and Sc/Ge/Ar hollow cathode emission spectrum on the NIST high resolution FT700 UV/Vis and 2 m UV/Vis/IR Fourier transform spectrometers (FTS). More than 850 Sc II lines have been measured in the wavelength range of 187 nm to 3.2 μm. connecting a total of 152 energy levels. The present work also focuses to resolve hyperfine structure (HFS) in Sc II lines. We aim to obtain accurate transition wavelengths, improved energy levels and HFS constants of Sc II. The latest results from work in progress will be presented.Reference[1] Hartman H, Gull T, Johansson S and Smith N 2004 Astron. Astrophys. 419 215[2] Smith N, Morse J A and Gull T R 2004 Astrophys. J. 605 405[3] Davidson K and Humphreys R M 1997 Annu. Rev. Astron. Astrophys. 35[4] Johansson S and Litzén U 1980 Phys. Scr. 22 49

  17. Effective L/D: A Theoretical Approach to the Measurement of Aero-Structural Efficiency in Aircraft Design

    Science.gov (United States)

    Guynn, Mark D.

    2015-01-01

    There are many trade-offs in aircraft design that ultimately impact the overall performance and characteristics of the final design. One well recognized and well understood trade-off is that of wing weight and aerodynamic efficiency. Higher aerodynamic efficiency can be obtained by increasing wing span, usually at the expense of higher wing weight. The proper balance of these two competing factors depends on the objectives of the design. For example, aerodynamic efficiency is preeminent for sailplanes and long slender wings result. Although the wing weight-drag trade is universally recognized, aerodynamic efficiency and structural efficiency are not usually considered in combination. This paper discusses the concept of "aero-structural efficiency," which combines weight and drag characteristics. A metric to quantify aero-structural efficiency, termed effective L/D, is then derived and tested with various scenarios. Effective L/D is found to be a practical and robust means to simultaneously characterize aerodynamic and structural efficiency in the context of aircraft design. The primary value of the effective L/D metric is as a means to better communicate the combined system level impacts of drag and structural weight.

  18. Game Theoretic Analysis of Carbon Emission Abatement in Fashion Supply Chains Considering Vertical Incentives and Channel Structures

    Directory of Open Access Journals (Sweden)

    Longfei He

    2015-04-01

    Full Text Available We study an emission-dependent dyadic fashion supply chain made up of a supplier and a manufacturer, both of which can reduce their own component/product emissions to serve the carbon-footprint sensitive consumers. With Carbon Tax regulation, we consider four scenarios resulting from two ways in form of adopting transfer price contract and/or introducing third-party emission-reduction service (TPERS to enhance the efficiency of systematic emission reductions. We refine four models from these corresponding scenarios, which in turn constitute a decision-making framework composed of determining vertical incentives and choosing supply chain structures. By exploiting Stackelberg games in all models, we compare their emission reduction efficiencies and profitability for each pair of settings. Theoretic analysis and numerical studies show that adopting vertical transfer payment schemes can definitely benefit channel carbon footprint reduction and Pareto improvement of supply chain profitability, regardless of whether the emission-reduction service exists or not. However, whether introducing TPERS or not is heavily depending on systematic parameters when the transfer payment incentive is adopted there. We also provide insights on the sensitivity of carbon tax parameters with respect to the supply chain performance, overall carbon emission reduction, vertical incentive and TPERS adopting decision-makings.

  19. Institutional Levels of Analysis and the Evolution of Russia-EU Relations: Some Theoretical and Practical Aspects

    Directory of Open Access Journals (Sweden)

    Tatiana Romanova

    2016-12-01

    Full Text Available The level of analysis concept is an excellent tool for studying the evolution of international relations. This article focuses on the institutional approach of three levels of interaction: the intergovernmental level (IGL describes traditional contacts among heads of states or governments as well as among ministers; the transgovernmental level (TGL consists of relations among civil servants of middle and low rank; and the transnational level (TNL includes the dialogue of non-governmental participants such as business, non-governmental organizations (NGOs and epistemic communities. Robert Keohane and Joseph Nye identified TGL and TNL, but the studies of these levels has intensified as a result of burgeoning links among civil servants, business, NGOs and experts from different countries. Transgovernmental and transnational interactions stabilize relations among various actors. This article clarifies the stabilizing potential of TGL and TNL interactions. First, the degree of autonomy of civil servants from the political level of government has to be taken into account. Second, the state regulates the level of independence of both business and NGOs. TGL and TNL interactions can stabilize relations only if civil servants are independent from the political level in what concerns technical issues and where both business and civil society are strong. Third, real economic interdependence matters because it forms an agenda of cooperation in a particular field. The intensification of trade and investment flows does not automatically lead to real interdependence. In this case, contacts at the transgovernmental and transnational levels acquire a formal character and no cooperation emerges, which does not allow for stabilized relations in crisis situations at the IGL. The empirical section of the article demonstrates how widening and deepening relations between the European Union and Russia, especially since 2000, led to thickening transgovernmental and

  20. Atomic-level structure and structure-property relationship in metallic glass

    Science.gov (United States)

    Cheng, Yongqiang

    One of the key tasks in material science is to understand the structure and structure-property relationship. The recently emerging bulk metallic glasses (BMGs) have demonstrated unique properties, especially intriguing mechanical properties such as their high strength and high propensity to localize deformation in shear bands. However, a comprehensive understanding of the structure of BMGs has been hindered by the complexity of these amorphous materials. Even more challenging is the structure-property correlation, which has been well established in crystals but has been seriously lacking for BMGs. This thesis presents a systematic study of the atomic-level structures of two representative BMGs, Cu-Zr and Cu-Zr-Al. The interpenetrating Cu-centered icosahedral clusters have been identified to be the primary structural feature. The fraction of icosahedra increases with increasing Cu or Al contents, and with decreasing cooling rate. The effect of Al in improving the icosahedral order is two-fold: the geometric effect due to the atomic-size mismatch and the chemical effect originated from the Cu-Al bond shortening. The resolved structure is used to study the structure-property relationship. The full icosahedra are found to be responsible for the dynamical slowdown of the supercooled liquid, which underlies the non-Arrhenius behavior, and explains the composition dependence of glass transition temperature, glass forming ability, and the room temperature strength. By simulated deformation, the initiation of plasticity and tendency for strain localization are also investigated. The full icosahedra are found to be the most rigid and resistant cluster with solid-like character, while the unstable clusters with liquid-like character serve as the fertile sites for initiating shear transformations. In addition, the elastic moduli are calculated and analyzed, and the origins of the different configurational dependence of shear modulus (G) and bulk modulus ( B) are explained. The

  1. Synthesis, characterization, crystal structure and theoretical study of a compound with benzodiazole ring: antimicrobial activity and DNA binding.

    Science.gov (United States)

    Latha, P; Kodisundaram, P; Sundararajan, M L; Jeyakumar, T

    2014-08-14

    2-(Thiophen-2-yl)-1-((thiophen-2-yl)methyl)-1H-1,3-benzodiazole (HL) is synthesized and characterized by elemental analysis, UV-Vis, FT-IR, (1)H, (13)C NMR, mass spectra, scanning electron microscope (SEM) and single crystal X-ray diffraction. The crystal structure is stabilized by intermolecular CH⋯N and CH⋯π interactions. The molecular structure is also optimized at the B3LYP/6-31G level using density functional theory (DFT). The structural parameters from the theory are nearer to those of crystal, the calculated total energy of coordination is -1522.814a.u. The energy of HOMO-LUMO and the energy gap are -0.20718, -0.04314, 0.16404a.u, respectively. All data obtained from the spectral studies support the structural properties of the compound HL. The benzimidazole ring is essentially planar. The in vitro biological screening effects of the synthesized compound is tested against four bacterial and four fungal strains by well diffusion method. Antioxidant property and DNA binding behaviour of the compound has been investigated using spectrophotometric method. Copyright © 2014 Elsevier B.V. All rights reserved.

  2. Reduction of skin effect losses in double-level-T-gate structure

    Energy Technology Data Exchange (ETDEWEB)

    Mikulics, M., E-mail: m.mikulics@fz-juelich.de; Hardtdegen, H.; Arango, Y. C.; Adam, R.; Fox, A.; Grützmacher, D. [Peter Grünberg Institute (PGI-9), Forschungszentrum Jülich, D-52425 Jülich (Germany); Jülich-Aachen Research Alliance, JARA, Fundamentals of Future Information Technology, D-52425 Jülich (Germany); Gregušová, D.; Novák, J. [Institute of Electrical Engineering, Slovak Academy of Sciences, SK-84104 Bratislava (Slovakia); Stanček, S. [Department of Nuclear Physic and Technique, Slovak University of Technology, SK-81219 Bratislava (Slovakia); Kordoš, P. [Institute of Electronics and Photonics, Slovak University of Technology, SK-81219 Bratislava (Slovakia); Sofer, Z. [Department of Inorganic Chemistry, Institute of Chemical Technology, Technická 5, Prague 6 (Czech Republic); Juul, L.; Marso, M. [Faculté des Sciences, de la Technologie et de la Communication, Université du Luxembourg, L-1359 Luxembourg (Luxembourg)

    2014-12-08

    We developed a T-gate technology based on selective wet etching yielding 200 nm wide T-gate structures used for fabrication of High Electron Mobility Transistors (HEMT). Major advantages of our process are the use of only standard photolithographic process and the ability to generate T-gate stacks. A HEMT fabricated on AlGaN/GaN/sapphire with gate length L{sub g} = 200 nm and double-stacked T-gates exhibits 60 GHz cutoff frequency showing ten-fold improvement compared to 6 GHz for the same device with 2 μm gate length. HEMTs with a double-level-T-gate (DLTG) structure exhibit up to 35% improvement of f{sub max} value compared to a single T-gate device. This indicates a significant reduction of skin effect losses in DLTG structure compared to its standard T-gate counterpart. These results agree with the theoretical predictions.

  3. Theoretical study on the interaction of pyrrolopyrimidine derivatives as LIMK2 inhibitors: insight into structure-based inhibitor design.

    Science.gov (United States)

    Shen, Mingyun; Zhou, Shunye; Li, Youyong; Li, Dan; Hou, Tingjun

    2013-10-01

    LIM kinases (LIMKs), downstream of Rho-associated protein kinases (ROCKs) and p21-activated protein kinases (PAKs), are shown to be promising targets for the treatment of cancers. In this study, the inhibition mechanism of 41 pyrrolopyrimidine derivatives as LIMK2 inhibitors was explored through a series of theoretical approaches. First, a model of LIMK2 was generated through molecular homology modeling, and the studied inhibitors were docked into the binding active site of LIMK2 by the docking protocol, taking into consideration the flexibility of the protein. The binding poses predicted by molecular docking for 17 selected inhibitors with different bioactivities complexed with LIMK2 underwent molecular dynamics (MD) simulations, and the binding free energies for the complexes were predicted by using the molecular mechanics/generalized born surface area (MM/GBSA) method. The predicted binding free energies correlated well with the experimental bioactivities (r(2) = 0.63 or 0.62). Next, the free energy decomposition analysis was utilized to highlight the following key structural features related to biological activity: (1) the important H-bond between Ile408 and pyrrolopyrimidine, (2) the H-bonds between the inhibitors and Asp469 and Gly471 which maintain the stability of the DFG-out conformation, and (3) the hydrophobic interactions between the inhibitors and several key residues (Leu337, Phe342, Ala345, Val358, Lys360, Leu389, Ile408, Leu458 and Leu472). Finally, a variety of LIMK2 inhibitors with a pyrrolopyrimidine scaffold were designed, some of which showed improved potency according to the predictions. Our studies suggest that the use of molecular docking with MD simulations and free energy calculations could be a powerful tool for understanding the binding mechanism of LIMK2 inhibitors and for the design of more potent LIMK2 inhibitors.

  4. Children and adults exposed to electromagnetic fields at the ICNIRP reference levels: Theoretical assessment of the induced peak temperature increase

    NARCIS (Netherlands)

    J. Bakker (Jan); M.M. Paulides (Maarten); E. Neufeld; A. Christ (A.); N. Kuster (Niels); G.C. van Rhoon (Gerard)

    2011-01-01

    textabstractTo avoid potentially adverse health effects of electromagnetic fields (EMF), the International Commission on Non-Ionizing Radiation Protection (ICNIRP) has defined EMF reference levels. Restrictions on induced whole-body-averaged specific absorption rate (SAR wb) are provided to keep the

  5. High-pressure structural behavior of the double perovskite Sr2CrReO6: an experimental and theoretical study

    DEFF Research Database (Denmark)

    Olsen, J.S.; Gerward, Leif; Vaitheeswaran, G.

    2009-01-01

    The high-pressure structural behavior of Sr2CrReO6 has been studied experimentally using synchrotron radiation and the diamond anvil cell and theoretically using density functional theory. The experimental zero-pressure bulk modulus is B0=1704GPa and the pressure derivative is B0'=4.71.0. These r...

  6. Theoretical and methodological basis for the formation and evaluation of the level of the economic system's strategic economic potential

    Directory of Open Access Journals (Sweden)

    Kljushin Vladislav Vladimirovich

    2014-12-01

    Full Text Available The current level of business activity of socio-economic systems of different scale and insufficient to increase their overall potential. To solve this problem, the first priority is the effective management of their strategic and economic potential. Managerial decision-making about the use of economic resources strategic socio-economic systems requires the development of a methodology to identify and evaluate strategic and economic potential.

  7. Children and adults exposed to electromagnetic fields at the ICNIRP reference levels: theoretical assessment of the induced peak temperature increase

    Energy Technology Data Exchange (ETDEWEB)

    Bakker, J F; Paulides, M M; Van Rhoon, G C [Erasmus MC-Daniel den Hoed Cancer Center, Department of Radiation Oncology, Section Hyperthermia, PO Box 5201, NL-3008 AE, Rotterdam (Netherlands); Neufeld, E; Christ, A; Kuster, N, E-mail: j.bakker@erasmusmc.nl [Foundation for Research on Information Technologies in Society (IT' IS) (Switzerland)

    2011-08-07

    To avoid potentially adverse health effects of electromagnetic fields (EMF), the International Commission on Non-Ionizing Radiation Protection (ICNIRP) has defined EMF reference levels. Restrictions on induced whole-body-averaged specific absorption rate (SAR{sub wb}) are provided to keep the whole-body temperature increase (T{sub body,incr}) under 1 deg. C during 30 min. Additional restrictions on the peak 10 g spatial-averaged SAR (SAR{sub 10g}) are provided to prevent excessive localized tissue heating. The objective of this study is to assess the localized peak temperature increase (T{sub incr,max}) in children upon exposure at the reference levels. Finite-difference time-domain modeling was used to calculate T{sub incr,max} in six children and two adults exposed to orthogonal plane-wave configurations. We performed a sensitivity study and Monte Carlo analysis to assess the uncertainty of the results. Considering the uncertainties in the model parameters, we found that a peak temperature increase as high as 1 deg. C can occur for worst-case scenarios at the ICNIRP reference levels. Since the guidelines are deduced from temperature increase, we used T{sub incr,max} as being a better metric to prevent excessive localized tissue heating instead of localized peak SAR. However, we note that the exposure time should also be considered in future guidelines. Hence, we advise defining limits on T{sub incr,max} for specified durations of exposure.

  8. Children and adults exposed to electromagnetic fields at the ICNIRP reference levels: theoretical assessment of the induced peak temperature increase.

    Science.gov (United States)

    Bakker, J F; Paulides, M M; Neufeld, E; Christ, A; Kuster, N; van Rhoon, G C

    2011-08-07

    To avoid potentially adverse health effects of electromagnetic fields (EMF), the International Commission on Non-Ionizing Radiation Protection (ICNIRP) has defined EMF reference levels. Restrictions on induced whole-body-averaged specific absorption rate (SAR(wb)) are provided to keep the whole-body temperature increase (T(body, incr)) under 1 °C during 30 min. Additional restrictions on the peak 10 g spatial-averaged SAR (SAR(10g)) are provided to prevent excessive localized tissue heating. The objective of this study is to assess the localized peak temperature increase (T(incr, max)) in children upon exposure at the reference levels. Finite-difference time-domain modeling was used to calculate T(incr, max) in six children and two adults exposed to orthogonal plane-wave configurations. We performed a sensitivity study and Monte Carlo analysis to assess the uncertainty of the results. Considering the uncertainties in the model parameters, we found that a peak temperature increase as high as 1 °C can occur for worst-case scenarios at the ICNIRP reference levels. Since the guidelines are deduced from temperature increase, we used T(incr, max) as being a better metric to prevent excessive localized tissue heating instead of localized peak SAR. However, we note that the exposure time should also be considered in future guidelines. Hence, we advise defining limits on T(incr, max) for specified durations of exposure.

  9. Comprehensive analysis of the N-glycan biosynthetic pathway using bioinformatics to generate UniCorn: A theoretical N-glycan structure database.

    Science.gov (United States)

    Akune, Yukie; Lin, Chi-Hung; Abrahams, Jodie L; Zhang, Jingyu; Packer, Nicolle H; Aoki-Kinoshita, Kiyoko F; Campbell, Matthew P

    2016-08-05

    Glycan structures attached to proteins are comprised of diverse monosaccharide sequences and linkages that are produced from precursor nucleotide-sugars by a series of glycosyltransferases. Databases of these structures are an essential resource for the interpretation of analytical data and the development of bioinformatics tools. However, with no template to predict what structures are possible the human glycan structure databases are incomplete and rely heavily on the curation of published, experimentally determined, glycan structure data. In this work, a library of 45 human glycosyltransferases was used to generate a theoretical database of N-glycan structures comprised of 15 or less monosaccharide residues. Enzyme specificities were sourced from major online databases including Kyoto Encyclopedia of Genes and Genomes (KEGG) Glycan, Consortium for Functional Glycomics (CFG), Carbohydrate-Active enZymes (CAZy), GlycoGene DataBase (GGDB) and BRENDA. Based on the known activities, more than 1.1 million theoretical structures and 4.7 million synthetic reactions were generated and stored in our database called UniCorn. Furthermore, we analyzed the differences between the predicted glycan structures in UniCorn and those contained in UniCarbKB (www.unicarbkb.org), a database which stores experimentally described glycan structures reported in the literature, and demonstrate that UniCorn can be used to aid in the assignment of ambiguous structures whilst also serving as a discovery database. Copyright © 2016 Elsevier Ltd. All rights reserved.

  10. Theoretical study of the electronic structure of KLi molecule: Adiabatic and diabatic potential energy curves and dipole moments

    International Nuclear Information System (INIS)

    Dardouri, Riadh; Habli, Héla; Oujia, Brahim; Gadéa, Florent Xavier

    2012-01-01

    Graphical abstract: We present the resulting 12 1 Σ + diabatic potential energy curves where they are labeled D 1 for the ionic Li − K + and D 2 to D 12 for other. Highlights: ► Our ab initio study has been conducted for 48 electronic states of LiK molecule. ► We use pseudo-potential for the core and large basis sets for the Rydberg states. ► The calculations rely on ab initio pseudo-potential and full valence CI approaches. ► Diabatic potentials are analyzed, revealing the strong imprint of the ionic 1 Σ + state. - Abstract: For all states dissociating below the ionic limit Li − K + , we perform an adiabatic and diabatic study for 1 Σ + electronic states dissociating into K (4s, 4p, 4d, 5s, 5p, 5d, 6s) + Li (2s, 2p, 3s). Furthermore, we present the adiabatic results for the 1–11 3 Σ, 1–8 1,3 Π and 1–4 1,3 Δ states. The present calculations on the KLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously. The calculations rely on an ab initio pseudo-potential, Core Polarization Potential operators for the core–valence correlation and full valence CI approaches, combined to an efficient diabatization procedure. For the low-lying states, our spectroscopic constants and vibrational level spacing are in good agreement with the available experimental data. Diabatic potentials and permanent dipole moments are analyzed, revealing the strong imprint of the ionic state in the 1 Σ + adiabatic states.

  11. Theoretical study of the electronic structure of KLi molecule: Adiabatic and diabatic potential energy curves and dipole moments

    Energy Technology Data Exchange (ETDEWEB)

    Dardouri, Riadh, E-mail: dardouririad@yahoo.fr [Laboratoire de Physique Quantique, Faculte des Sciences de Monastir, Avenue de l' Environnement, 5019 Monastir (Tunisia); Habli, Hela [Laboratoire de Physique Quantique, Faculte des Sciences de Monastir, Avenue de l' Environnement, 5019 Monastir (Tunisia); Oujia, Brahim; Gadea, Florent Xavier [Laboratoire de Chimie et Physique Quantique, UMR 5626 du CNRS, Universite de Toulouse, UPS, 118 route de Narbonne, 31062 Toulouse Cedex 4 (France)

    2012-05-03

    Graphical abstract: We present the resulting 12 {sup 1}{Sigma}{sup +} diabatic potential energy curves where they are labeled D{sub 1} for the ionic Li{sup -}K{sup +} and D{sub 2} to D{sub 12} for other. Highlights: Black-Right-Pointing-Pointer Our ab initio study has been conducted for 48 electronic states of LiK molecule. Black-Right-Pointing-Pointer We use pseudo-potential for the core and large basis sets for the Rydberg states. Black-Right-Pointing-Pointer The calculations rely on ab initio pseudo-potential and full valence CI approaches. Black-Right-Pointing-Pointer Diabatic potentials are analyzed, revealing the strong imprint of the ionic {sup 1}{Sigma}{sup +} state. - Abstract: For all states dissociating below the ionic limit Li{sup -}K{sup +}, we perform an adiabatic and diabatic study for {sup 1}{Sigma}{sup +} electronic states dissociating into K (4s, 4p, 4d, 5s, 5p, 5d, 6s) + Li (2s, 2p, 3s). Furthermore, we present the adiabatic results for the 1-11 {sup 3}{Sigma}, 1-8 {sup 1,3}{Pi} and 1-4 {sup 1,3}{Delta} states. The present calculations on the KLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously. The calculations rely on an ab initio pseudo-potential, Core Polarization Potential operators for the core-valence correlation and full valence CI approaches, combined to an efficient diabatization procedure. For the low-lying states, our spectroscopic constants and vibrational level spacing are in good agreement with the available experimental data. Diabatic potentials and permanent dipole moments are analyzed, revealing the strong imprint of the ionic state in the {sup 1}{Sigma}{sup +} adiabatic states.

  12. Theoretical Physics 1. Theoretical Mechanics

    International Nuclear Information System (INIS)

    Dreizler, Reiner M.; Luedde, Cora S.

    2010-01-01

    After an introduction to basic concepts of mechanics more advanced topics build the major part of this book. Interspersed is a discussion of selected problems of motion. This is followed by a concise treatment of the Lagrangian and the Hamiltonian formulation of mechanics, as well as a brief excursion on chaotic motion. The last chapter deals with applications of the Lagrangian formulation to specific systems (coupled oscillators, rotating coordinate systems, rigid bodies). The level of this textbook is advanced undergraduate. The authors combine teaching experience of more than 40 years in all fields of Theoretical Physics and related mathematical disciplines and thorough knowledge in creating advanced eLearning content. The text is accompanied by an extensive collection of online material, in which the possibilities of the electronic medium are fully exploited, e.g. in the form of applets, 2D- and 3D-animations. (orig.)

  13. Theoretical Physics 1. Theoretical Mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Dreizler, Reiner M.; Luedde, Cora S. [Frankfurt Univ. (Germany). Inst. fuer Theoretische Physik

    2010-07-01

    After an introduction to basic concepts of mechanics more advanced topics build the major part of this book. Interspersed is a discussion of selected problems of motion. This is followed by a concise treatment of the Lagrangian and the Hamiltonian formulation of mechanics, as well as a brief excursion on chaotic motion. The last chapter deals with applications of the Lagrangian formulation to specific systems (coupled oscillators, rotating coordinate systems, rigid bodies). The level of this textbook is advanced undergraduate. The authors combine teaching experience of more than 40 years in all fields of Theoretical Physics and related mathematical disciplines and thorough knowledge in creating advanced eLearning content. The text is accompanied by an extensive collection of online material, in which the possibilities of the electronic medium are fully exploited, e.g. in the form of applets, 2D- and 3D-animations. (orig.)

  14. Role of energy level alignment in solar cells sensitized with a metal-free organic dye: A combined experimental and theoretical approach

    Energy Technology Data Exchange (ETDEWEB)

    Oprea, Corneliu I.; Lungu, Jeanina; Georgescu, Adrian; Moscalu, Florin; Oprea, Camelia; Girtu, Mihai A. [Department of Physics, Ovidius University of Constanta (Romania); Dumbrava, Anca [Department of Chemistry, Ovidius University of Constanta (Romania); Enache, Irina [Department of Chemistry, Ovidius University of Constanta (Romania); Department of Mathematics and Sciences, Constanta Maritime University (Romania)

    2011-10-15

    We report results of combined experimental and theoretical studies of dye-sensitized solar cells (DSSCs) using 5-(4-sulfophenylazo)salicylic acid disodium salt, known as Mordant Yellow 10 (MY-10), as TiO{sub 2} sensitizer. We focus on a single dye but vary the solvent and the pH of the solution as well as the photoelectrode preparation conditions to determine the conditions for best photovoltaic conversion efficiency. We found experimentally that the efficiency, measured under standard air mass 1.5 global (AM 1.5G) conditions, was higher in solutions of ethanol than of water, but still small (up to 0.174%), although the fill factor (FF) was large (up to 0.73). Of the dyes in ethanol, MY-10 in alkaline solution showed the best matching of the solar spectrum but displayed the lowest efficiency. Density functional theory (DFT) calculations provided the optimized geometry, electronic structure, and electronic spectrum of the dye in fully protonated as well as partially and totally deprotonated forms, in solution. The calculated optical spectra are consistent with the experimental data, with strong absorption in the visible range only for the alkaline dye solution. The low device efficiency is very likely related to the weak optical absorption in the visible range. The much higher photovoltaic conversion efficiency of the DSSCs fabricated using acid or roughly neutral pH solutions, corresponding to the protonated and partially deprotonated forms of MY-10, respectively, is likely caused by the better alignment of the ground state of the dye with the redox level of the electrolyte. The decrease with pH of the dye solution of the short-circuit current was linked to a weaker charge injection from the excited state of the dye to the conduction band of the oxide, which is correlated with the shifting of the excited state of the dye deeper into the CB edge of the semiconductor. The variation of the open-circuit voltage with the pH of the solution was linked to the adjustment

  15. Level III Reliability methods feasible for complex structures

    NARCIS (Netherlands)

    Waarts, P.H.; Boer, A. de

    2001-01-01

    The paper describes the comparison between three types of reliability methods: code type level I used by a designer, full level I and a level III method. Two cases that are typical for civil engineering practise, a cable-stayed subjected to traffic load and the installation of a soil retaining sheet

  16. Fine-structure energy levels, oscillator strengths and lifetimes

    Indian Academy of Sciences (India)

    We have done relativistic calculations for the evaluation of energy levels, oscillator strengths, transition probabilities and lifetimes for Cr VIII ion. Use has been made of configuration interaction technique by including Briet–Pauli approximation. The energies of various levels from the ground state to excited levels of 3s3p6, ...

  17. Theoretical investigations on the structural, spectroscopic, electronic and thermodynamic properties of (3-Oxo-3H-benzo[f]chromen-1yl methyl N,N-dimethylcarbamodithioate-1ex

    Directory of Open Access Journals (Sweden)

    Kara Mehmet

    2017-10-01

    Full Text Available Hartree-Fock and Density Functional Theory (B3LYP, B3PW91 calculations for the ground state of (3-Oxo-3Hbenzo[ f]chromen-1-yl methyl N,N-dimethylcarbamodithioate have been presented and the calculated structural parameters and energetic properties have been compared with the available X-ray diffraction data. The vibrational frequencies have been calculated using optimized geometry of the molecule. The conformational properties of the molecule have been determined by computing molecular energy properties, in which torsional angle varied from -180° to +180° in steps of 10°. Moreover, natural bond orbital analysis and atomic charge analysis have been performed. Besides, HOMO and LUMO energies have been calculated and their pictures have been presented. Finally, molecular electrostatic potential and thermodynamic properties have been calculated. It is seen that the obtained theoretical results agree well with the available experimental values. In all the calculations, except for optimization and vibrational calculations, B3LYP level of theory with 6-311++G(d,p basis set has been used.

  18. The centroid shift of the 5d levels of Ce3+ with respect to the 4f levels in ionic crystals, a theoretical investigation

    International Nuclear Information System (INIS)

    Andriessen, J.; Dorenbos, P.; Eijk, C.W.E van

    2002-01-01

    The centroid shifts of the 5d level of Ce 3+ in BaF 2 , LaAlO 3 and LaCl 3 have been calculated using the ionic cluster approach. By applying configuration interaction as extension of the basic HF-LCAO approach the dynamical polarization contribution to the centroid shift was calculated. This was found to be only successful if basis sets are used optimized for polarization of the anions

  19. Theoretical simulations of the structural stabilities, elastic, thermodynamic and electronic properties of Pt3Sc and Pt3Y compounds

    Science.gov (United States)

    Boulechfar, R.; Khenioui, Y.; Drablia, S.; Meradji, H.; Abu-Jafar, M.; Omran, S. Bin; Khenata, R.; Ghemid, S.

    2018-05-01

    Ab-initio calculations based on density functional theory have been performed to study the structural, electronic, thermodynamic and mechanical properties of intermetallic compounds Pt3Sc and Pt3Y using the full-potential linearized augmented plane wave(FP-LAPW) method. The total energy calculations performed for L12, D022 and D024 structures confirm the experimental phase stability. Using the generalized gradient approximation (GGA), the values of enthalpies formation are -1.23 eV/atom and -1.18 eV/atom for Pt3Sc and Pt3Y, respectively. The densities of states (DOS) spectra show the existence of a pseudo-gap at the Fermi level for both compounds which indicate the strong spd hybridization and directing covalent bonding. Furthermore, the density of states at the Fermi level N(EF), the electronic specific heat coefficient (γele) and the number of bonding electrons per atom are predicted in addition to the elastic constants (C11, C12 and C44). The shear modulus (GH), Young's modulus (E), Poisson's ratio (ν), anisotropy factor (A), ratio of B/GH and Cauchy pressure (C12-C44) are also estimated. These parameters show that the Pt3Sc and Pt3Y are ductile compounds. The thermodynamic properties were calculated using the quasi-harmonic Debye model to account for their lattice vibrations. In addition, the influence of the temperature and pressure was analyzed on the heat capacities (Cp and Cv), thermal expansion coefficient (α), Debye temperature (θD) and Grüneisen parameter (γ).

  20. Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

    Science.gov (United States)

    Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen

    2015-05-01

    The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader's quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN (1Σ) and hydrideisocyanidezinc HZnNC (1Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn]+ composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn+ (2Σ) and HCNZn+ (2Σ).

  1. Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

    International Nuclear Information System (INIS)

    Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen

    2015-01-01

    The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader’s quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN ( 1 Σ) and hydrideisocyanidezinc HZnNC ( 1 Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn] + composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn + ( 2 Σ) and HCNZn + ( 2 Σ)

  2. Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Redondo, Pilar; Largo, Antonio; Vega-Vega, Álvaro; Barrientos, Carmen, E-mail: cbb@qf.uva.es [Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid (Spain)

    2015-05-14

    The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader’s quantum theory of atoms in molecules. The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN ({sup 1}Σ) and hydrideisocyanidezinc HZnNC ({sup 1}Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn]{sup +} composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn{sup +} ({sup 2}Σ) and HCNZn{sup +} ({sup 2}Σ)

  3. Electronic structure and STM images simulation of defects on hBN/ black-phosphorene heterostructures: A theoretical study

    Science.gov (United States)

    Ospina, D. A.; Cisternas, E.; Duque, C. A.; Correa, J. D.

    2018-03-01

    By first principles calculations which include van der Waals interactions, we studied the electronic structure of hexagonal boron-nitride/black-phosphorene heterostructures (hBN/BP). In particular the role of several kind of defects on the electronic properties of black-phosphorene monolayer and hBN/BP heterostructure was analyzed. The defects under consideration were single and double vacancies, as well Stone-Wale type defects, all of them present in the phosphorene layer. In this way, we found that the electronic structure of the hBN/BP is modified according the type of defect that is introduced. As a remarkable feature, our results show occupied states at the Fermi Level introduced by a single vacancy in the energy gap of the hBN/BP heterostructure. Additionally, we performed simulations of scanning tunneling microscopy images. These simulations show that is possible to discriminate the kind of defect even when the black-phosphorene monolayer is part of the heterostructure hBN/BP. Our results may help to discriminate among several kind of defects during experimental characterization of these novel materials.

  4. A theoretical and experimental study on the molecular and electronic structures of artemisinin and related drug molecules

    International Nuclear Information System (INIS)

    Galasso, V.; Kovac, B.; Modelli, A.

    2007-01-01

    The equilibrium structures of artemisinin and a selection of its derivatives (potent antimalarial drugs) have been studied with the density functional theory ansatz B3LYP. Of the five rings of the artemisinin framework, it is only the pyranose ring B that exhibits a marked conformational flexibility, especially on addition of a pendant side chain at C-10. For the derivatives, the β isomer with the axial substituent group is found to be energetically more stable than the α isomer with the equatorial group. The assignment of the vibrational fundamentals has been supported by calculations on related model molecules and a normal coordinate analysis. This allows for a reliable characterization of the normal modes, mainly involving the peroxide linkage, in the claimed fingerprint region of 1,2,4-trioxanes. The electronic structures have also been studied by measuring and calculating significant features of the NMR, photoelectron and electron transmission spectra. In particular, a representative set of NMR chemical shifts and nuclear spin-spin coupling constants, obtained with DFT formalisms, compares favourably with experiment and fits expectation in terms of stereoelectronic effects of the vicinal oxygen lone pairs. Based on ab initio outer valence Green's function calculations, a consistent interpretation of the uppermost bands in the photoelectron spectra of artemisinin and derivatives has been advanced. The top ionization energies reflect a complex interaction of the various oxygen lone pair orbitals. Electron transmission spectroscopy is applied for the first time to compounds containing the peroxide bond and elucidates the empty level electronic structure of artemisinin and derivatives in the 0-6 eV energy range, with the support of MO calculations and comparison with the spectra of reference molecules. Electron attachment to the lowest-lying empty σ* MO, mainly localized on the O-O bridge, occurs at an energy (1.7 eV) exceptionally low for compounds not

  5. Evaluating the accuracy of theoretical one-bond 13 C─13 C scalar couplings and their ability to predict structure in a natural product.

    Science.gov (United States)

    Powell, Jacob; Valenti, Domenic; Bobnar, Harley; Drain, Erika; Elliott, Blaine; Frank, Sydney; McCullough, Tyler; Moore, Sean; Kettring, Andrew; Iuliucci, Robbie; Harper, James K

    2017-11-01

    This study explores the feasibility of using a combination of experimental and theoretical 1-bond 13 C─ 13 C scalar couplings ( 1 J CC ) to establish structure in organic compounds, including unknowns. Historically, n J CC and n J CH studies have emphasized 2 and 3-bond couplings, yet 1 J CC couplings exhibit significantly larger variations. Moreover, recent improvements in experimental measurement and data processing methods have made 1 J CC data more available. Herein, an approach is evaluated in which a collection of theoretical structures is created from a partial nuclear magnetic resonance structural characterization. Computed 1 J CC values are compared to experimental data to identify candidates giving the best agreement. This process requires knowledge of the error in theoretical methods, thus the B3LYP, B3PW91, and PBE0 functionals are evaluated by comparing to 27 experimental values from INADEQUATE. Respective errors of ±1.2, ±3.8, and ±2.3 Hz are observed. An initial test of this methodology involves the natural product 5-methylmellein. In this case, only a single candidate matches experimental data with high statistical confidence. This analysis establishes the intramolecular hydrogen-bonding arrangement, ring heteroatom identity, and conformation at one position. This approach is then extended to hydroheptelidic acid, a natural product not fully characterized in prior studies. The experimental/theoretical approach proposed herein identifies a single best-fit structure from among 26 candidates and establishes, for the first time, 1 configuration and 3 conformations to complete the characterization. These results suggest that accurate and complete structural characterizations of many moderately sized organic structures (<800 Da) may be possible using only 1 J CC data. Copyright © 2017 John Wiley & Sons, Ltd.

  6. The structure, vibrational spectra and nonlinear optical properties of the L-lysine × tartaric acid complex—Theoretical studies

    Science.gov (United States)

    Drozd, M.; Marchewka, M. K.

    2006-05-01

    The room temperature X-ray studies of L-lysine × tartaric acid complex are not unambiguous. The disorder of three atoms of carbon in L-lysine molecule is observed. These X-ray studies are ambiguous. The theoretical geometry study performed by DFT methods explain the most doubts which are connected with crystallographic measurements. The theoretical vibrational frequencies and potential energy distribution (PED) of L-lysine × tartaric acid were calculated by B3LYP method. The calculated frequencies were compared with experimental measured IR spectra. The complete assignment of the bands has been made on the basis of the calculated PED. The restricted Hartee-Fock (RHF) methods were used for calculation of the hyperpolarizability for investigated compound. The theoretical results are compared with experimental value of β.

  7. CONFOUNDING STRUCTURE OF TWO-LEVEL NONREGULAR FACTORIAL DESIGNS

    Institute of Scientific and Technical Information of China (English)

    Ren Junbai

    2012-01-01

    In design theory,the alias structure of regular fractional factorial designs is elegantly described with group theory.However,this approach cannot be applied to nonregular designs directly. For an arbitrary nonregular design,a natural question is how to describe the confounding relations between its effects,is there any inner structure similar to regular designs? The aim of this article is to answer this basic question.Using coefficients of indicator function,confounding structure of nonregular fractional factorial designs is obtained as linear constrains on the values of effects.A method to estimate the sparse significant effects in an arbitrary nonregular design is given through an example.

  8. Theoretical Physics Division

    International Nuclear Information System (INIS)

    This report is a survey of the studies done in the Theoretical Physics Division of the Nuclear Physics Institute; the subjects studied in theoretical nuclear physics were the few-nucleon problem, nuclear structure, nuclear reactions, weak interactions, intermediate energy and high energy physics. In this last field, the subjects studied were field theory, group theory, symmetry and strong interactions [fr

  9. Two-step values for games with two-level communication structure

    NARCIS (Netherlands)

    Béal, Silvain; Khmelnitskaya, Anna Borisovna; Solal, Philippe

    TU games with two-level communication structure, in which a two-level communication structure relates fundamentally to the given coalition structure and consists of a communication graph on the collection of the a priori unions in the coalition structure, as well as a collection of communication

  10. Movement Activity Levels on Traditional and Contemporary Playground Structures.

    Science.gov (United States)

    Gabbard, Carl P.; LeBlanc, Elizabeth

    This study investigated playground activity levels of children in grades K-4 and compared levels of use of traditional and creative playground apparatus. The traditional playground area consisted of climbing bars, slides, ladders, chin bars, swings, see saws, and a merry-go-round. The creative playground contained tire hurdles, tire walk, tire…

  11. Experimental and theoretical study of the electronic and magnetic structures of Mn1-xCr xAu2

    International Nuclear Information System (INIS)

    Hsu, L.-S.; Murakawa, T.; Fujiwara, H.; Sekiyama, A.; Suga, S.; Imada, S.; Yano, M.; Miyamachi, T.; Higashimichi, H.; Yamaguchi, J.; Funabashi, G.; Yabashi, M.; Ishikawa, T.; Higashiya, A.

    2007-01-01

    X-ray photoemission spectra of Mn 1-x Cr x Au 2 (x = 0, 0.05, and 0.13) are presented and compared with theoretical total and partial density of state (DOS) curves. Site- and spin-decomposed partial DOS and magnetism of these materials are also discussed

  12. Structural transformation during Li/Na insertion and theoretical cyclic voltammetry of the δ-NH4V4O10 electrode: a first-principles study.

    Science.gov (United States)

    Sarkar, Tanmay; Kumar, Parveen; Bharadwaj, Mridula Dixit; Waghmare, Umesh

    2016-04-14

    A double layer δ-NH4V4O10, due to its high energy storage capacity and excellent rate capability, is a very promising cathode material for Li-ion and Na-ion batteries for large-scale renewable energy storage in transportation and smart grids. While it possesses better stability, and higher ionic and electronic conductivity than the most widely explored V2O5, the mechanisms of its cyclability are yet to be understood. Here, we present a theoretical cyclic voltammetry as a tool based on first-principles calculations, and uncover structural transformations that occur during Li(+)/Na(+) insertion (x) into (Lix/Nax)NH4V4O10. Structural distortions associated with single-phase and multi-phase structural changes during the insertion of Li(+)/Na(+), identified through the analysis of voltage profile and theoretical cyclic voltammetry are in agreement with the reported experimental electrochemical measurements on δ-NH4V4O10. We obtain an insight into its electronic structure with a lower band gap that is responsible for the high rate capability of (Lix/Nax) δ-NH4V4O10. The scheme of theoretical cyclic voltammetry presented here will be useful for addressing issues of cyclability and energy rate in other electrode materials.

  13. Health level seven interoperability strategy: big data, incrementally structured.

    Science.gov (United States)

    Dolin, R H; Rogers, B; Jaffe, C

    2015-01-01

    Describe how the HL7 Clinical Document Architecture (CDA), a foundational standard in US Meaningful Use, contributes to a "big data, incrementally structured" interoperability strategy, whereby data structured incrementally gets large amounts of data flowing faster. We present cases showing how this approach is leveraged for big data analysis. To support the assertion that semi-structured narrative in CDA format can be a useful adjunct in an overall big data analytic approach, we present two case studies. The first assesses an organization's ability to generate clinical quality reports using coded data alone vs. coded data supplemented by CDA narrative. The second leverages CDA to construct a network model for referral management, from which additional observations can be gleaned. The first case shows that coded data supplemented by CDA narrative resulted in significant variances in calculated performance scores. In the second case, we found that the constructed network model enables the identification of differences in patient characteristics among different referral work flows. The CDA approach goes after data indirectly, by focusing first on the flow of narrative, which is then incrementally structured. A quantitative assessment of whether this approach will lead to a greater flow of data and ultimately a greater flow of structured data vs. other approaches is planned as a future exercise. Along with growing adoption of CDA, we are now seeing the big data community explore the standard, particularly given its potential to supply analytic en- gines with volumes of data previously not possible.

  14. Theoretical physics division

    International Nuclear Information System (INIS)

    Anon.

    The studies in 1977 are reviewed. In theoretical nuclear physics: nuclear structure, nuclear reactions, intermediate energy physics; in elementary particle physics: field theory, strong interactions dynamics, nucleon-nucleon interactions, new particles, current algebra, symmetries and quarks are studied [fr

  15. Theoretical physics division

    International Nuclear Information System (INIS)

    Anon.

    1980-01-01

    Research activities of the theoretical physics division for 1979 are described. Short summaries are given of specific research work in the following fields: nuclear structure, nuclear reactions, intermediate energy physics, elementary particles [fr

  16. Experimental and theoretical investigation of the molecular, electronic structure and solvatochromism of phenyl salicylate: External electric field effect on the electronic structure

    Science.gov (United States)

    Sıdır, İsa; Sıdır, Yadigar Gülseven

    2017-11-01

    The UV-vis absorption and steady state fluorescence spectra of phenyl salicylate (abbreviated as PS) have been recorded in a series of non-polar, polar protic and polar aprotic solvents at room temperature and the obtained spectral data are used to determine the solvatochromic behavior and the ground and excited state dipole moments. Basis set sensitive molecular structure along with X-ray crystal data are evaluated. The ground state and excited state dipole moments are determined by using Lippert-Mataga, Bakhshiev, Bilot-Kawski and Reichardt solvatochromic shift methods as a function of dielectric constant (ε) and refractive index (n) of the solvents. The larger excited state dipole moment value indicates the more polar PS in the excited state. The rate of μe/μg is found as 2.4239. Solvatochromic behavior of PS is enlightened by using Kamlet-Taft and Catalan models. Kamlet-Taft solvatochromic model indicates that non-specific solute solvent interactions are controlled by solvent dispersion-induction forces and specific interactions are directed by hydrogen-bond donor capacity of solvent. Catalan solvatochromic model designates that solute-solvent interactions are governed by solvent polarizability. Ground and excited state dipole moments are found theoretically by using DFT/B3LYP/6-311++G(d, p) and TDDFT/B3LYP/6-31++G(d, p) methods. External electric field effect on LUMO-HOMO band gap and dipole moment have been investigated by using B3LYP/6-311++G(d, p) method.

  17. Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Dostanić, J., E-mail: jasmina@nanosys.ihtm.bg.ac.rs [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Department of Catalysis and Chemical Engineering, Njegoševa 12, 11000 Belgrade (Serbia); Lončarević, D. [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Department of Catalysis and Chemical Engineering, Njegoševa 12, 11000 Belgrade (Serbia); Zlatar, M. [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Department of Chemistry, Njegoševa 12, 11000 Belgrade (Serbia); Vlahović, F. [University of Belgrade, Innovation center of the Faculty of Chemistry, 11000 Belgrade (Serbia); Jovanović, D.M. [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Department of Catalysis and Chemical Engineering, Njegoševa 12, 11000 Belgrade (Serbia)

    2016-10-05

    Highlights: • Electronic effects of para substituted arylazo pyridone dyes. • Linear relationship between Hammett σ{sub p} constants and dyes photoreactivity. • The photocatalytic reactions facilitated by el.-acceptors and retarded by el.-donors. • Fukui functions to analyze the reactivity on concurrent sites within a molecule. • Hydroxyl radicals sustain attack from two reaction sites, depending on a substituent type. - Abstract: A series of arylazo pyridone dyes was synthesized by changing the type of the substituent group in the diazo moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The structural and electronic properties of the investigated dyes was calculated at the M062X/6-31 + G(d,p) level of theory. The observed good linear correlations between atomic charges and Hammett σ{sub p} constants provided a basis to discuss the transmission of electronic substituent effects through a dye framework. The reactivity of synthesized dyes was tested through their decolorization efficiency in TiO{sub 2} photocatalytic system (Degussa P-25). Quantitative structure-activity relationship analysis revealed a strong correlation between reactivity of investigated dyes and Hammett substituent constants. The reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating ones. Quantum mechanical calculations was used in order to describe the mechanism of the photocatalytic oxidation reactions of investigated dyes and interpret their reactivities within the framework of the Density Functional Theory (DFT). According to DFT based reactivity descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes with electron-donating groups to dyes with electron-withdrawing groups.

  18. Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study

    International Nuclear Information System (INIS)

    Dostanić, J.; Lončarević, D.; Zlatar, M.; Vlahović, F.; Jovanović, D.M.

    2016-01-01

    Highlights: • Electronic effects of para substituted arylazo pyridone dyes. • Linear relationship between Hammett σ_p constants and dyes photoreactivity. • The photocatalytic reactions facilitated by el.-acceptors and retarded by el.-donors. • Fukui functions to analyze the reactivity on concurrent sites within a molecule. • Hydroxyl radicals sustain attack from two reaction sites, depending on a substituent type. - Abstract: A series of arylazo pyridone dyes was synthesized by changing the type of the substituent group in the diazo moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The structural and electronic properties of the investigated dyes was calculated at the M062X/6-31 + G(d,p) level of theory. The observed good linear correlations between atomic charges and Hammett σ_p constants provided a basis to discuss the transmission of electronic substituent effects through a dye framework. The reactivity of synthesized dyes was tested through their decolorization efficiency in TiO_2 photocatalytic system (Degussa P-25). Quantitative structure-activity relationship analysis revealed a strong correlation between reactivity of investigated dyes and Hammett substituent constants. The reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating ones. Quantum mechanical calculations was used in order to describe the mechanism of the photocatalytic oxidation reactions of investigated dyes and interpret their reactivities within the framework of the Density Functional Theory (DFT). According to DFT based reactivity descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes with electron-donating groups to dyes with electron-withdrawing groups.

  19. Similar levels of diversity and population Structure in superflock and ...

    African Journals Online (AJOL)

    superflock cichlid fishes from Lake Victoria, Africa. ... Tropical Freshwater Biology ... We use DNA microsatellite loci to estimate neutral genetic diversity and the level of gene flow among populations of two cichlid species from southern Lake Victoria, ...

  20. Level structures of Mo – A comparative study

    Indian Academy of Sciences (India)

    A negative parity band built on 1437 keV (112. -. ) excited state has been extended to 5.5 MeV. The structure seems to show a coexistence of single particle and collective modes of excitation. Properties of both the nuclei have been compared with shell model calculations using OXBASH. Keywords. Nuclear reactions. ¾.

  1. Spin structure at the partonic level. Pt. 1

    International Nuclear Information System (INIS)

    Leader, E.

    1983-01-01

    The fundamental internal structure of hadrons can only be probed fully using polarised beams and targets. We describe some of the essential features that can be studied in electromagnetic and weak charged current reactions and make some comments about Drell-Yan processes. (orig.)

  2. Network-level structure-function relationships in human neocortex

    NARCIS (Netherlands)

    Miŝic, Bratislav; Betzel, Richard F.; De Reus, Marcel A.; Van Den Heuvel, Martijn P.; Berman, Marc G.; McIntosh, Anthony R.; Sporns, Olaf

    2016-01-01

    The dynamics of spontaneous fluctuations in neural activity are shaped by underlying patterns of anatomical connectivity. While numerous studies have demonstrated edge-wise correspondence between structural and functional connections, much less is known about how large-scale coherent functional

  3. Overtone vibrational spectroscopy in H2-H2O complexes: a combined high level theoretical ab initio, dynamical and experimental study.

    Science.gov (United States)

    Ziemkiewicz, Michael P; Pluetzer, Christian; Nesbitt, David J; Scribano, Yohann; Faure, Alexandre; van der Avoird, Ad

    2012-08-28

    First results are reported on overtone (v(OH) = 2 ← 0) spectroscopy of weakly bound H(2)-H(2)O complexes in a slit supersonic jet, based on a novel combination of (i) vibrationally mediated predissociation of H(2)-H(2)O, followed by (ii) UV photodissociation of the resulting H(2)O, and (iii) UV laser induced fluorescence on the nascent OH radical. In addition, intermolecular dynamical calculations are performed in full 5D on the recent ab initio intermolecular potential of Valiron et al. [J. Chem. Phys. 129, 134306 (2008)] in order to further elucidate the identity of the infrared transitions detected. Excellent agreement is achieved between experimental and theoretical spectral predictions for the most strongly bound van der Waals complex consisting of ortho (I = 1) H(2) and ortho (I = 1) H(2)O (oH(2)-oH(2)O). Specifically, two distinct bands are seen in the oH(2)-oH(2)O spectrum, corresponding to internal rotor states in the upper vibrational manifold of Σ and Π rotational character. However, none of the three other possible nuclear spin modifications (pH(2)-oH(2)O, pH(2)-pH(2)O, or oH(2)-pH(2)O) are observed above current signal to noise level, which for the pH(2) complexes is argued to arise from displacement by oH(2) in the expansion mixture to preferentially form the more strongly bound species. Direct measurement of oH(2)-oH(2)O vibrational predissociation in the time domain reveals lifetimes of 15(2) ns and <5(2) ns for the Σ and Π states, respectively. Theoretical calculations permit the results to be interpreted in terms of near resonant energy levels and intermolecular alignment of the H(2) and H(2)O wavefunctions, providing insight into predissociation dynamical pathways from these metastable levels.

  4. Cadmium (II) macrocyclic Schiff-base complexes containing piperazine moiety: Synthesis, spectroscopic, X-ray structure, theoretical and antibacterial studies

    Science.gov (United States)

    Keypour, Hassan; Mahmoudabadi, Masoumeh; Shooshtari, Amir; Bayat, Mehdi; Mohsenzadeh, Fariba; Gable, Robert William

    2018-03-01

    The new Cd(II) macrocyclic Schiff-base complexes were prepared via the metal templated [1 + 1] cyclocondensation of 2,2'-(piperazine-1,4-diylbis (methylene))dianiline (A) and 2,6-pyridinedicarbaldehyde or 2,6-diacetylpyridine. The products were characterized by elemental analysis, mass spectrometry and spectroscopic methods such as: FT-IR, 1H and 13C-NMR, the crystal structure of [CdL1(ClO4)2](CH3CN) (1) complex was also obtained by single-crystal X-ray crystallography. The complexes were tested for in vitro antibacterial properties against some bacteria. The complexes had antibacterial properties and in some cases were active even more than standards. The geometries of the [CdLn (ClO4)2], (n = 1,2) complexes have been optimized at the BP86/def2-SVP level of theory. Also the nature of Cd←Ln (n = 1, 2) bonds in [CdLn (ClO4)2], (n = 1,2) complexes are studied with the help of NBO and Energy decomposition analysis (EDA). Results showed that the nature of metal-ligand bond in the complexes is slightly more electrostatic with a contribution of about 52% in total interaction energy.

  5. Torsional energy levels of CH3OH+/CH3OD+/CD3OD+ studied by zero-kinetic energy photoelectron spectroscopy and theoretical calculations

    International Nuclear Information System (INIS)

    Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang

    2014-01-01

    The torsional energy levels of CH 3 OH + , CH 3 OD + , and CD 3 OD + have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH 3 OH, CH 3 OD, and CD 3 OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm −1 , which is about half of that of the neutral (340 cm −1 ). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C–O stretch vibrational energy level for CD 3 OD + has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C–O stretch vibration indicate a strong torsion-vibration coupling

  6. Torsional energy levels of CH₃OH⁺/CH₃OD⁺/CD₃OD⁺ studied by zero-kinetic energy photoelectron spectroscopy and theoretical calculations.

    Science.gov (United States)

    Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang

    2014-10-14

    The torsional energy levels of CH3OH(+), CH3OD(+), and CD3OD(+) have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH3OH, CH3OD, and CD3OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm(-1), which is about half of that of the neutral (340 cm(-1)). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C-O stretch vibrational energy level for CD3OD(+) has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C-O stretch vibration indicate a strong torsion-vibration coupling.

  7. Simulation approaches to probabilistic structural design at the component level

    International Nuclear Information System (INIS)

    Stancampiano, P.A.

    1978-01-01

    In this paper, structural failure of large nuclear components is viewed as a random process with a low probability of occurrence. Therefore, a statistical interpretation of probability does not apply and statistical inferences cannot be made due to the sparcity of actual structural failure data. In such cases, analytical estimates of the failure probabilities may be obtained from stress-strength interference theory. Since the majority of real design applications are complex, numerical methods are required to obtain solutions. Monte Carlo simulation appears to be the best general numerical approach. However, meaningful applications of simulation methods suggest research activities in three categories: methods development, failure mode models development, and statistical data models development. (Auth.)

  8. Future prospects of superfine structure of neutron resonance levels

    International Nuclear Information System (INIS)

    Ideno, Kazumi

    1996-01-01

    Neutron resonance spectra appear simply and regularly in the light of superfine structure (SFS). It is found that the relative shifts (i.e. the relative distances) between the SFSs for groups of nuclei have definite values and are closely interrelated to the symmetry properties of the compound systems if we treat neutron zero energy as a common reference point. An origin of the SFSs and its possible application to an evaluation of nuclear data are discussed. (author)

  9. Theoretical Mechanics Theoretical Physics 1

    CERN Document Server

    Dreizler, Reiner M

    2011-01-01

    After an introduction to basic concepts of mechanics more advanced topics build the major part of this book. Interspersed is a discussion of selected problems of motion. This is followed by a concise treatment of the Lagrangian and the Hamiltonian formulation of mechanics, as well as a brief excursion on chaotic motion. The last chapter deals with applications of the Lagrangian formulation to specific systems (coupled oscillators, rotating coordinate systems, rigid bodies). The level of this textbook is advanced undergraduate. The authors combine teaching experience of more than 40 years in all fields of Theoretical Physics and related mathematical disciplines and thorough knowledge in creating advanced eLearning content. The text is accompanied by an extensive collection of online material, in which the possibilities of the electronic medium are fully exploited, e.g. in the form of applets, 2D- and 3D-animations. - A collection of 74 problems with detailed step-by-step guidance towards the solutions. - A col...

  10. Assements of Level of Comfort on a Vibrating Structure

    DEFF Research Database (Denmark)

    Pedersen, Lars

    2008-01-01

    on the floor are asked to rate the level of discomfort on a scale from 1 to 10, and to assess the size of floor displacement (the initial amplitude of the decay). Tests are carried out with different numbers of people present on the test floor, and with different initial amplitudes of the decay. The paper...

  11. Structure versus level: A unified approach to campaign evaluation

    DEFF Research Database (Denmark)

    Scholderer, Joachim; Grunert, Klaus G.

    2001-01-01

    Based on a modified version of the theory of planned behavior (Ajzen, 1985), a general model for the evaluation of social interventions is developed. Whilst common practice defines campaign success in terms of absolute levels of the target variables, the present approach stresses changes...

  12. Level structures in Yb nuclei far from stable nuclei

    International Nuclear Information System (INIS)

    Hashizume, Akira

    1982-01-01

    Applying n-γ, γ-γ coincidence techniques, the excited levels in 158 Yb and in 157 Yb nuclei were studied. Stress is placed ona neutron detection technique to assign (HI,xn) reactions which produce the nuclei far from β stability line. (author)

  13. A structural abnormality associated with graded levels of ...

    Science.gov (United States)

    A large number of environmental contaminants reduce circulating levels of thyroid hormone (TH), but clear markers of neurological insult associated with modest TH insufficiency are lacking. We have previously identified the presence of an abnormal cluster of misplaced neurons in the corpus callosum (CC), a heterotopia, in adult rats following hypothyroidism induced by the hormone synthesis inhibitor, propylthiouracil (PTU). In this report we have investigated the dose- response relationships to administered dose of PTU, the magnitude of reductions in circulating TH, and the incidence and volume of the heterotopia in adult offspring of PTU-treated dams. Pregnant rat dams were administered 0, 1, 2, 3 or 10 ppm of PTU in the drinking water from gestational day 6 until pups were weaned on postnatal day 21 (PN2 1). Serum hormones in the dams were reduced in a dose-dependent manner, but at the lower dose levels (1, 2 and 3ppm) reductions were limited to T4 with no change in serum T3. At higher PTU concentrations, serum T3 was reduced in dams (1 Oppm) and pups on PN14 and 21 (3 and 10 ppm). All hormone levels returned to control levels in adulthood. On PN 130, female offspring were perfused with paraformaldehyde and sections prepared for immunohistochemistry for the neuron-specific antibody NeuN. All sections (40-45 50u through the hippocampus) were examined for the presence of a heterotopia in the CC. A dose-dependent increase in incidence and volume of heterotopic re

  14. Measurement of the hyperfine structure of the 31D2, 41D2, 51D2 levels of helium 3

    International Nuclear Information System (INIS)

    Lemery, H.; Hamel, J.; Barrat, J.-P.

    1981-01-01

    It is well known that, in a discharge in 3 He, the nuclear spins in the ground state can be oriented through metastability exchange, by optical pumping of the metastable 2 3 S 1 atoms. The orientation is transmitted to the other levels excited in the discharge. If the nuclear spins in the ground state are submitted to magnetic resonance, the light emitted from these excited states is modulated at the R.F. field frequency. The degree of modulation is important only near a level crossing, in zero field or in non-zero field. This method has been used to determine the hyperfine structure of the 3 1 D 2 , 4 1 D 2 , 5 1 D 2 levels. The results are in good agreement with those of previous measurements and with theoretical predictions [fr

  15. Level Structure of 103Ag at high spins

    OpenAIRE

    Ray, S.; Pattabiraman, N. S.; Krishichayan; Chakraborty, A.; Mukhopadhyay, S.; Ghugre, S. S.; Chintalapudi, S. N.; Sinha, A. K.; Garg, U.; Zhu, S.; Kharraja, B.; Almehed, D.

    2007-01-01

    High spin states in $^{103}$Ag were investigated with the Gammasphere array, using the $^{72}$Ge($^{35}$Cl,$2p2n$)$^{103}$Ag reaction at an incident beam energy of 135 MeV. A $\\Delta J$=1 sequence with predominantly magnetic transitions and two nearly-degenerate $\\Delta J=1$ doublet bands have been observed. The dipole band shows a decreasing trend in the $B(M1)$ strength as function of spin, a well established feature of magnetic bands. The nearly-degenerate band structures satisfy the three...

  16. Integration of Lower Level Supervisors into the Management Structure.

    Science.gov (United States)

    1981-08-31

    sessions. Brief (2-3 hour) training "work sessions" could be developed to help lower level supervisors 4 solve specific problema . These sessions...34 In D. Cartwright (ed.), Studies in Social Power. Ann Arbor, MI: The University of Michigan Press, 1959. Gardner, B.B. & Whyte, W.F. "The man in the...line supervisory problem redefined." Personnel Journal, 1975, 54(12), 620-623+. Stouffer, S.A. "An analysis of conflicting social norms." American

  17. An Owen-type value for games with two-level communication structures

    NARCIS (Netherlands)

    van den Brink, René; Khmelnitskaya, Anna Borisovna; van der Laan, Gerard

    We introduce an Owen-type value for games with two-level communication structure, which is a structure where the players are partitioned into a coalition structure such that there exists restricted communication between as well as within the a priori unions of the coalition structure. Both types of

  18. Electronic structure of free and doped actinides: N and Z dependences of energy levels and electronic structure parameters

    International Nuclear Information System (INIS)

    Kulagin, N.

    2005-01-01

    Theoretical study of electronic structure of antinide ions and its dependence on N and Z are presented in this paper. The main 5f N and excited 5f N n'l' N' configurations of actinides have been studied using Hartree-Fock-Pauli approximation. Results of calculations of radial integrals and the energy of X-ray lines for all 5f ions with electronic state AC +1 -AC +4 show approximate dependence on N and Z. A square of N and cubic of Z are ewalized for the primary electronic parameters of the actinides. Theoretical values of radial integrals for free actinides and for ions in a cluster AC +n :[L] k are compared, too

  19. How unit level nursing responsibilities are structured in US hospitals.

    Science.gov (United States)

    Minnick, Ann F; Mion, Lorraine C; Johnson, Mary E; Catrambone, Cathy

    2007-10-01

    To describe (1) the extent to which acute and intensive care units use the elements of nursing models (team, functional, primary, total patient care, patient-focused care, case management) and (2) the deployment of non-unit-based personnel resources. The lack of current data-based behavioral descriptions of the extent to which elements of nursing models are implemented makes it difficult to determine how work models may influence outcomes. Nurse managers of 56 intensive care units and 80 acute care adult units from 40 randomly selected US hospitals participated in a structured interview regarding (1) day-shift use of patient assignment behaviors associated with nursing models and (2) the availability and consistency of assignment of non-unit-based support personnel. No model was implemented fully. Almost all intensive care units reported similar assignment behaviors except in the consistency of patient assignment. Non-intensive care units demonstrated wide variation in assignment patterns. Patterns differed intra-institutionally. There were large differences in the availability and deployment of non-unit-based supportive resources. Administrators must recognize the differences in work models within their institutions as a part of any quality improvement effort. Attempts to test new work models must be rigorous in the measurement of their implementation.

  20. Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X = F, Cl, Br, I) series of molecules

    Science.gov (United States)

    Galván, Jorge E.; Gil, Diego M.; Lanús, Hernán E.; Altabef, Aida Ben

    2015-02-01

    The fourth member of the series of compounds of the type POX3 with X = I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X = F, Cl, Br, I) molecules were investigated theoretically by means DFT and ab initio methods. Available geometrical and vibrational data were used together with theoretical calculations in order to obtain a set of scaled force constants. The observed trends in geometrical parameters are analyzed and compared with those obtained in a previous work for the VOX3 (X = F, Cl, Br, I) series of compounds. NBO analysis was performed in order to know the hyper-conjugative interactions that favor one structure over another. The molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, softness and global electrophilicity index have been deduced from HOMO-LUMO analysis.

  1. An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

    Science.gov (United States)

    Hiremath, Sudhir M.; Hiremath, C. S.; Khemalapure, S. S.; Patil, N. R.

    2018-05-01

    This paper reports the experimental and theoretical study on the structure and vibrations of 2-Methylphenyl boronic acid (2MPBA). The different spectroscopic techniques such as FT-IR (4000-400 cm-1) and FT-Raman (4000-50 cm-1) of the title molecule in the solid phase were recorded. The geometry of the molecule was fully optimized using density functional theory (DFT) (B3LYP) with 6-311++G(d, p) basis set calculations. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. Vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. The calculated wavenumbers showed the best agreement with the experimental results. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

  2. Structural level characterization of base oils using advanced analytical techniques

    KAUST Repository

    Hourani, Nadim

    2015-05-21

    Base oils, blended for finished lubricant formulations, are classified by the American Petroleum Institute into five groups, viz., groups I-V. Groups I-III consist of petroleum based hydrocarbons whereas groups IV and V are made of synthetic polymers. In the present study, five base oil samples belonging to groups I and III were extensively characterized using high performance liquid chromatography (HPLC), comprehensive two-dimensional gas chromatography (GC×GC), and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) equipped with atmospheric pressure chemical ionization (APCI) and atmospheric pressure photoionization (APPI) sources. First, the capabilities and limitations of each analytical technique were evaluated, and then the availed information was combined to reveal compositional details on the base oil samples studied. HPLC showed the overwhelming presence of saturated over aromatic compounds in all five base oils. A similar trend was further corroborated using GC×GC, which yielded semiquantitative information on the compound classes present in the samples and provided further details on the carbon number distributions within these classes. In addition to chromatography methods, FT-ICR MS supplemented the compositional information on the base oil samples by resolving the aromatics compounds into alkyl- and naphtheno-subtituted families. APCI proved more effective for the ionization of the highly saturated base oil components compared to APPI. Furthermore, for the detailed information on hydrocarbon molecules FT-ICR MS revealed the presence of saturated and aromatic sulfur species in all base oil samples. The results presented herein offer a unique perspective into the detailed molecular structure of base oils typically used to formulate lubricants. © 2015 American Chemical Society.

  3. A Two-Stage Information-Theoretic Approach to Modeling Landscape-Level Attributes and Maximum Recruitment of Chinook Salmon in the Columbia River Basin.

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, William L.; Lee, Danny C.

    2000-11-01

    Many anadromous salmonid stocks in the Pacific Northwest are at their lowest recorded levels, which has raised questions regarding their long-term persistence under current conditions. There are a number of factors, such as freshwater spawning and rearing habitat, that could potentially influence their numbers. Therefore, we used the latest advances in information-theoretic methods in a two-stage modeling process to investigate relationships between landscape-level habitat attributes and maximum recruitment of 25 index stocks of chinook salmon (Oncorhynchus tshawytscha) in the Columbia River basin. Our first-stage model selection results indicated that the Ricker-type, stock recruitment model with a constant Ricker a (i.e., recruits-per-spawner at low numbers of fish) across stocks was the only plausible one given these data, which contrasted with previous unpublished findings. Our second-stage results revealed that maximum recruitment of chinook salmon had a strongly negative relationship with percentage of surrounding subwatersheds categorized as predominantly containing U.S. Forest Service and private moderate-high impact managed forest. That is, our model predicted that average maximum recruitment of chinook salmon would decrease by at least 247 fish for every increase of 33% in surrounding subwatersheds categorized as predominantly containing U.S. Forest Service and privately managed forest. Conversely, mean annual air temperature had a positive relationship with salmon maximum recruitment, with an average increase of at least 179 fish for every increase in 2 C mean annual air temperature.

  4. Theoretical study of electromagnetically induced transparency in a five-level atom and application to Doppler-broadened and Doppler-free Rb atoms

    International Nuclear Information System (INIS)

    Bhattacharyya, Dipankar; Ray, Biswajit; Ghosh, Pradip N

    2007-01-01

    We report theoretical studies of a Λ-type five-level atomic system. The density matrix equations are set up and solved numerically to obtain the probe absorption line shape of Rb D 2 transitions for cold (Doppler-free) and room temperature (Doppler-broadened) atoms. Simulated spectra for Doppler-broadened systems lead to four velocity-selective dips along with an electromagnetic induced transparency (EIT) peak as observed earlier from the co-propagating pump-probe spectroscopy of Rb D 2 transitions. Effects of pump power and spontaneous decay rate from the upper levels on the simulated spectra are also studied. For cold atoms a very pronounced EIT peak is observed when the pump frequency is on resonance with one allowed transition. We find that lower pump power leads to a much sharper EIT signal in this case. A simulated dispersion curve shows a rapid variation of the refractive index that may lead to a sharp reduction of the group velocity of photons

  5. Experimental and theoretical investigation of lattice defect structures in a series of Zn, Fe-doped nonstoichiometric lithium niobate

    International Nuclear Information System (INIS)

    Guo Fengyun; Lue Qiang; Sun Liang; Li Hongtao; Zhen Xihe; Xu Yuheng; Zhao Liancheng

    2006-01-01

    A series of the double doped lithium niobate (LiNbO 3 , LN) single crystals had been grown by Czochralski method. The Curie temperatures of various concentrations doped or [Li]/[Nb] ratio LN crystals measured by differential thermal analysis (DTA) were discussed to investigate their defect structures with Safaryan et al. new approach about LN lattice defect structure using Curie temperatures calculated. Infrared transmission spectra of various concentrations doped were used to compare the investigation above. The results show that the lithium vacancy model is the more probable to describe the lattice defect structure of the doped LN single crystal

  6. Theoretical study of stability geometrical and electronic structure of (BeHsub(2))sub(n) oligomers

    Energy Technology Data Exchange (ETDEWEB)

    Sukhanov, L P; Boldyrev, A I; Charkin, O P [AN SSSR, Moscow. Inst. Novykh Khimicheskikh Problem

    1983-01-01

    The Hartree-Fock-Ruthane method with the Roos-Siegbahn two-exponent basis is used to calculate stability, geometrical and electronic structures of (BeHsub(2))sub(n) oligomers, where n=1, 2, 3, 4 and 6. It is shown that with the growth of oligomerization degree n stability of linear band structure is increased as compared with other configurations including high-coordination volumetric ones. Tendencies in formation with n growth of geometrical, energetic characteristics, electronic structure of (BeHsub(2))sub(n) oligomers of band type are analysed.

  7. Theoretical analysis of the mode coupling induced by heat of large-pitch micro-structured fibers

    International Nuclear Information System (INIS)

    Zhang Hai-Tao; Hao Jie; Yan Ping; Gong Ma-Li; Chen Dan

    2015-01-01

    In this paper, a theoretical model to analyze the mode coupling induced by heat, when the fiber amplifier works at high power configuration, is proposed. The model mainly takes into consideration the mode field change due to the thermally induced refractive index change and the coupling between modes. A method to predict the largest average output power of fiber is also proposed according to the mode coupling theory. The largest average output power of a large pitch fiber with a core diameter of 190 μm and an available pulse energy of 100 mJ is predicted to be 540 W, which is the highest in large mode field fibers. (paper)

  8. A Theoretical Investigation of the Structure and Reactivity of the Molecular Constituents of Oil Sand and Oil Shale

    Energy Technology Data Exchange (ETDEWEB)

    Parish, Carol A. [Univ. of Richmond, VA (United States)

    2016-11-28

    2 reaction at three different sites on the 2-thienylmethyl radical. The addition is exothermic by 37 ~ 55 kcal mol-1 relative to the entrance channel. These excess energies are available to promote further decomposition or rearrangement of the adducts that lead to nascent products such as H, OH, H2O and CH2O. The reaction surfaces are characterized by relatively low barriers (most are lower than 10 kcal mol-1). Based upon a careful analysis of the overall barrier heights and reaction exothermicities, the formation of O2, OH and H2O is likely to be an important pathway in the radical recombination reactions of 2-thienylmethyl + HO2. This work was published in the Journal of Physical Chemistry A, 2011, 115, 14546-14557. REACTION OF THIOPHENE AND METHYLTHIOPHENE WITH SINGLET AND TRIPLET MOLECULAR OXYGEN Mechanisms for the reaction of thiophene and 2-methylthiophene with molecular oxygen on both the triplet and singlet potential energy surfaces (PESs) were investigated using ab initio methods. Thiophene and 2-methylthiophene where shown to react with O2 via two types of mechanisms; namely, direct hydrogen abstraction and addition/elimination. The barriers for reaction with triplet oxygen are all significantly large (i.e., > 30 kcal mol-1), which indicates that the direct oxidation of thiophene by ground state oxygen might be important only in high temperature processes. Reaction of thiophene with singlet oxygen via a 2+4 cycloaddition leading to endoperoxides is the most favorable channel. Moreover, it was found that alkylation of the thiophene ring (i.e., methyl-substituted thiophene) is capable of lowering the barrier height for the addition pathway. The implication of the current theoretical results may shed new light on the initiation mechanisms for combustion of asphaltenes. This work was published in the Journal of Physical Chemistry A, 2012 116, 4934-4946. JAHN-TELLER STABILIZATION IN POSS CATIONS We have a long

  9. Topological structures of adiabatic phase for multi-level quantum systems

    International Nuclear Information System (INIS)

    Liu Zhengxin; Zhou Xiaoting; Liu Xin; Liu Xiongjun; Chen Jingling

    2007-01-01

    The topological properties of adiabatic gauge fields for multi-level (three-level in particular) quantum systems are studied in detail. Similar to the result that the adiabatic gauge field for SU(2) systems (e.g. two-level quantum system or angular momentum systems, etc) has a monopole structure, the curvature 2-forms of the adiabatic holonomies for SU(3) three-level and SU(3) eight-level quantum systems are shown to have monopole-like (for all levels) or instanton-like (for the degenerate levels) structures

  10. Theoretical study of the partial molar volume change associated with the pressure-induced structural transition of ubiquitin.

    Science.gov (United States)

    Imai, Takashi; Ohyama, Shusaku; Kovalenko, Andriy; Hirata, Fumio

    2007-09-01

    The partial molar volume (PMV) change associated with the pressure-induced structural transition of ubiquitin is analyzed by the three-dimensional reference interaction site model (3D-RISM) theory of molecular solvation. The theory predicts that the PMV decreases upon the structural transition, which is consistent with the experimental observation. The volume decomposition analysis demonstrates that the PMV reduction is primarily caused by the decrease in the volume of structural voids in the protein, which is partially canceled by the volume expansion due to the hydration effects. It is found from further analysis that the PMV reduction is ascribed substantially to the penetration of water molecules into a specific part of the protein. Based on the thermodynamic relation, this result implies that the water penetration causes the pressure-induced structural transition. It supports the water penetration model of pressure denaturation of proteins proposed earlier.

  11. A Comparative Theoretical Study of Quasi-Static and Impact Response of Laminated and Textile Composite Structures

    National Research Council Canada - National Science Library

    Pastore, C. M

    1999-01-01

    .... Some specific applications of the developed analysis are shown on the examples of transverse dynamic bending of simply supported laminated plate and 3D contact analysis for a multi-brick structure...

  12. Theoretical Calculation and Analysis on the Composite Rock-Bolt Bearing Structure in Burst-Prone Ground

    OpenAIRE

    Cheng, Liang; Zhang, Yidong; Ji, Ming; Cui, Mantang; Zhang, Kai; Zhang, Minglei

    2015-01-01

    Given the increase in mining depth and intensity, tunnel failure as a result of rock burst has become an important issue in the field of mining engineering in China. Based on the Composite Rock-Bolt Bearing Structure, which is formed due to the interaction of the bolts driven into the surrounding rock, this paper analyzes a rock burst prevention mechanism, establishes a mechanical model in burst-prone ground, deduces the strength calculation formula of the Composite Rock-Bolt Bearing Structur...

  13. Theoretical study of the elasticity, mechanical behavior, electronic structure, interatomic bonding, and dielectric function of an intergranular glassy film model in prismatic β-Si3N4

    International Nuclear Information System (INIS)

    Ching, W. Y.; Rulis, Paul; Aryal, Sitaram; Ouyang, Lizhi; Misra, Anil

    2010-01-01

    Microstructures such as intergranular glassy films (IGFs) are ubiquitous in many structural ceramics. They control many of the important physical properties of polycrystalline ceramics and can be influenced during processing to modify the performance of devices that contain them. In recent years, there has been intense research, both experimentally and computationally, on the structure and properties of IGFs. Unlike grain boundaries or dislocations with well-defined crystalline planes, the atomic scale structure of IGFs, their fundamental electronic interactions, and their bonding characteristics are far more complicated and not well known. In this paper, we present the results of theoretical simulations using ab initio methods on an IGF model in β-Si 3 N 4 with prismatic crystalline planes. The 907-atom model has a dimension of 14.533 A x 15.225 A x 47.420 A . The IGF layer is perpendicular to the z axis, 16.4 A wide, and contains 72 Si, 32 N, and 124 O atoms. Based on this model, the mechanical and elastic properties, the electronic structure, the interatomic bonding, the localization of defective states, the distribution of electrostatic potential, and the optical dielectric function are evaluated and compared with crystalline β-Si 3 N 4 . We have also performed a theoretical tensile experiment on this model by incrementally extending the structure in the direction perpendicular to the IGF plane until the model fully separated. It is shown that fracture occurs at a strain of 9.42% with a maximum stress of 13.9 GPa. The fractured segments show plastic behavior and the formation of surfacial films on the β-Si 3 N 4 . These results are very different from those of a previously studied basal plane model [J. Chen et al., Phys. Rev. Lett. 95, 256103 (2005)] and add insights to the structure and behavior of IGFs in polycrystalline ceramics. The implications of these results and the need for further investigations are discussed.

  14. Theoretical investigation of the structural, electronic, and thermodynamic properties of CdS1-xSex alloys

    Science.gov (United States)

    Long, Debing; Li, Mingkai; Meng, Dongxue; Ahuja, Rajeev; He, Yunbin

    2018-03-01

    In this work, the structural, electronic, and thermodynamic properties of wurtzite (WZ) and zincblende (ZB) CdS1-xSex alloys are investigated using the density functional theory (DFT) and the cluster expansion method. A special quasirandom structure containing 16 atoms is constructed to calculate the band structures of random alloys. The band gaps of CdS1-xSex alloys are direct and decrease as the Se content increases. The delta self-consistent-field method is applied to correct band gaps that are underestimated by DFT. The band offsets clearly reflect the variation in valence band maxima and conduction band minima, thus providing information useful to the design of relevant quantum well structures. The positive formation enthalpies of both phases imply that CdS1-xSex is an immiscible system and tends to phase separate. The influence of lattice vibrations on the phase diagram is investigated by calculating the phonon density of states. Lattice vibration effects can reduce the critical temperature Tc and increase alloy solid solubilities. This influence is especially significant in the ZB structure. When only chemical interactions are present, the Tc values for WZ- and ZB-CdS1-xSex are 260 K and 249 K, respectively. The lattice vibration enthalpy and entropy lower the Tc to 255 K and 233 K, respectively.

  15. A theoretical study of molecular structure, optical properties and bond activation of energetic compound FOX-7 under intense electric fields

    Science.gov (United States)

    Tao, Zhiqiang; Wang, Xin; Wei, Yuan; Lv, Li; Wu, Deyin; Yang, Mingli

    2017-02-01

    Molecular structure, vibrational and electronic absorption spectra, chemical reactivity of energetic compound FOX-7, one of the most widely used explosives, were studied computationally in presence of an electrostatic field of 0.01-0.05 a.u. The Csbnd N bond, which usually triggers the decomposition of FOX-7, is shortened/elongated under a parallel/antiparallel field. The Csbnd N bond activation energy varies with the external electric field, decreasing remarkably with the field strength in regardless of the field direction. This is attributed to two aspects: the bond weakening by the field parallel to the Csbnd N bond and the stabilization effect on the transition-state structure by the field antiparallel to the bond. The variations in the structure and property of FOX-7 under the electric fields were further analyzed with its distributional polarizability, which is dependent on the charge transfer characteristics through the Csbnd N bond.

  16. Theoretical Calculation and Analysis on the Composite Rock-Bolt Bearing Structure in Burst-Prone Ground

    Directory of Open Access Journals (Sweden)

    Liang Cheng

    2015-01-01

    Full Text Available Given the increase in mining depth and intensity, tunnel failure as a result of rock burst has become an important issue in the field of mining engineering in China. Based on the Composite Rock-Bolt Bearing Structure, which is formed due to the interaction of the bolts driven into the surrounding rock, this paper analyzes a rock burst prevention mechanism, establishes a mechanical model in burst-prone ground, deduces the strength calculation formula of the Composite Rock-Bolt Bearing Structure in burst-prone ground, and confirms the rock burst prevention criterion of the Composite Rock-Bolt Bearing Structure. According to the rock burst prevention criterion, the amount of the influence on rock burst prevention ability from the surrounding rock parameters and bolt support parameters is discussed.

  17. Structure-activity relationships for novel drug precursor N-substituted-6-acylbenzothiazolon derivatives: A theoretical approach

    Science.gov (United States)

    Sıdır, Yadigar Gülseven; Sıdır, İsa

    2013-08-01

    In this study, the twelve new modeled N-substituted-6-acylbenzothiazolon derivatives having analgesic analog structure have been investigated by quantum chemical methods using a lot of electronic parameters and structure-activity properties; such as molecular polarizability (α), dipole moment (μ), EHOMO, ELUMO, q-, qH+, molecular volume (Vm), ionization potential (IP), electron affinity (EA), electronegativity (χ), molecular hardness (η), molecular softness (S), electrophilic index (ω), heat of formation (HOF), molar refractivity (MR), octanol-water partition coefficient (log P), thermochemical properties (entropy (S), capacity of heat (Cv)); as to investigate activity relationships with molecular structure. The correlations of log P with Vm, MR, ω, EA, EHOMO - ELUMO (ΔE), HOF in aqueous phase, χ, μ, S, η parameters, respectively are obtained, while the linear relation of log P with IP, Cv, HOF in gas phase are not observed. The log P parameter is obtained to be depending on different properties of compounds due to their complexity.

  18. A combined theoretical and experimental study of the polymer inter-chain structure in poly(phenylene vinylene) derivatives

    International Nuclear Information System (INIS)

    Sumpter, B G; Drummond, M L; Shelton, W A; Valeev, E F; Barnes, M D

    2008-01-01

    The structures and photophysical properties of single molecule MEH-PPV (2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene) and CN-PPV (2,5,2' ,5'-tetrahexyloxy-7,8'-dicyano-p-phenylenevinylene) nanoparticles are investigated using electronic structure theory and high resolution fluorescence experiments. It is shown that electron withdrawing substituents, such as CN, on the vinyl group of the PPV polymer backbone cause substantial change in the π electronic structure which subsequently decreases the inter-chain distance. Not only does CN-PPV have a smaller inter-chain separation compared to MEH-PPV, but also an increased binding energy and more efficient charge transport (carrier mobility) due to larger electronic coupling (charge transfer integrals). These changes help explain the enhanced luminescence quantum yield, photo-stability, and lifetime for CN-PPV versus MEH-PPV observed in experimental high resolution fluorescence imaging of individual single molecule nanoparticles

  19. Donor–Acceptor Copolymers of Relevance for Organic Photovoltaics: A Theoretical Investigation of the Impact of Chemical Structure Modifications on the Electronic and Optical Properties

    KAUST Repository

    Pandey, Laxman; Risko, Chad; Norton, Joseph E.; Bré das, Jean-Luc

    2012-01-01

    We systematically investigate at the density functional theory level how changes to the chemical structure of donor-acceptor copolymers used in a number of organic electronics applications influences the intrinsic geometric, electronic, and optical

  20. Application of the thermal step method to space charge measurements in inhomogeneous solid insulating structures: A theoretical approach

    International Nuclear Information System (INIS)

    Cernomorcenco, Andrei; Notingher, Petru Jr.

    2008-01-01

    The thermal step method is a nondestructive technique for determining electric charge distribution across solid insulating structures. It consists in measuring and analyzing a transient capacitive current due to the redistribution of influence charges when the sample is crossed by a thermal wave. This work concerns the application of the technique to inhomogeneous insulating structures. A general equation of the thermal step current appearing in such a sample is established. It is shown that this expression is close to the one corresponding to a homogeneous sample and allows using similar techniques for calculating electric field and charge distribution

  1. Facile eco-friendly synthesis of 3,4,6,7-tetrahydro-3,3,6,6-tetramethyl-2H-xanthene 1,8(5H,9H)-dione, crystal structure and theoretical study

    Science.gov (United States)

    Tarannum, N.; Singh, M.

    2014-12-01

    New biologically active coumarin derivative, substituted xanthene-dione was synthesized by an easy, facile, cost-effective and efficient method from dimedone and diethylene glycol diacrylate without use of expensive and hazardous catalyst. The synthesis is simple, short, high-yielding and moreover does not require expensive solvents. The compound was characterized by IR, NMR and X-ray crystallography study. DFT (Density Functional Theory) calculations were performed at Becke's three-parameter functional and Lee-Yang-Parr functional (B3LYP) level of calculation and the 6-31G++ basis set was used for ground state geometry optimization. A comparison of the selected bond lengths and bond angles of the crystal structure and theoretically optimized structure by DFT have shown good agreement. The DFT study of electron surface potential (ESP), showed a large intramolecular charge transfer efficiency of the molecule indicating optical activity of xanthene dione.

  2. Climate technology transfer at the local, national and global levels: analyzing the relationships between multi-level structures

    NARCIS (Netherlands)

    Tessema Abissa, Fisseha; Tessema Abissa, Fisseha

    2014-01-01

    This thesis examines the relationships between multi-leveled decision structures for climate technology transfer through an analysis of top-down macro-policy and bottom-up micro-implementation. It examines how international climate technology transfer policy under the UNFCCC filters down to the

  3. Structures of Ionic Liquids Dictate the Conversion and Selectivity of Enzymatic Glycerolysis: Theoretical Characterization by COSMO-RS

    DEFF Research Database (Denmark)

    Guo, Zheng

    2008-01-01

    be quantitatively associated with the structural characteristics of the IL by means of quantum chemical and COSMO-RS calculation. Misfit interaction, Van der Waals interaction and chemical potential, etc. derived from COSMO-RS calculation are shown to be effective measures to delineate multiple interactions of ILs...

  4. Synthesis, characterization, crystal structure and theoretical studies of new chiral Schiff base (E)-4-hydroxy[(1-phenylethyl)iminomethyl]benzyne

    Czech Academy of Sciences Publication Activity Database

    Khalaji, A.D.; Gholinejad, M.; Rad, S.M.; Grivani, G.; Fejfarová, Karla; Dušek, Michal

    2015-01-01

    Roč. 41, č. 3 (2015), 1635-1645 ISSN 0922-6168 R&D Projects: GA ČR(CZ) GC202/07/J007 Institutional support: RVO:68378271 Keywords : Schiff base * crystal structure * DFT calculation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.833, year: 2015

  5. Crystal structures and electronic properties of BaC2 isomers by theoretical study based on DFT

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Band structures and electronic properties of two BaC2 isomers were calculated by using density func-tional theory(DFT) properly.The ionic bond features are all typical between cation(Ba) and anion clusters(C2) in both structures of the isomers.However,a much stronger covalent bond exists in anion clusters which can be seen by inspecting the electron distribution contour that has a dull bell like shape between two carbon atoms.The shortest distance between Ba2+ and C22? and the bond length in anion clusters are different in these isomers of BaC2,which are 0.2945 nm and 0.1185 nm for the structure with the I4/mmm space group and 0.2744 and 0.1136 nm with the C2/c type,respectively.Band structures were clarified by combining the DOS to indicate the ionic bonding features more clearly.Population analysis provided further evidence on these ideas.Thermodynamical calculation results reveal that the transition temperature of these two polymorphs of BaC2 locates near 132 K,which is consistent with the recent experimental results.

  6. Epidemic Wave Dynamics Attributable to Urban Community Structure: A Theoretical Characterization of Disease Transmission in a Large Network

    Science.gov (United States)

    Eggo, Rosalind M; Lenczner, Michael

    2015-01-01

    Background Multiple waves of transmission during infectious disease epidemics represent a major public health challenge, but the ecological and behavioral drivers of epidemic resurgence are poorly understood. In theory, community structure—aggregation into highly intraconnected and loosely interconnected social groups—within human populations may lead to punctuated outbreaks as diseases progress from one community to the next. However, this explanation has been largely overlooked in favor of temporal shifts in environmental conditions and human behavior and because of the difficulties associated with estimating large-scale contact patterns. Objective The aim was to characterize naturally arising patterns of human contact that are capable of producing simulated epidemics with multiple wave structures. Methods We used an extensive dataset of proximal physical contacts between users of a public Wi-Fi Internet system to evaluate the epidemiological implications of an empirical urban contact network. We characterized the modularity (community structure) of the network and then estimated epidemic dynamics under a percolation-based model of infectious disease spread on the network. We classified simulated epidemics as multiwave using a novel metric and we identified network structures that were critical to the network’s ability to produce multiwave epidemics. Results We identified robust community structure in a large, empirical urban contact network from which multiwave epidemics may emerge naturally. This pattern was fueled by a special kind of insularity in which locally popular individuals were not the ones forging contacts with more distant social groups. Conclusions Our results suggest that ordinary contact patterns can produce multiwave epidemics at the scale of a single urban area without the temporal shifts that are usually assumed to be responsible. Understanding the role of community structure in epidemic dynamics allows officials to anticipate epidemic

  7. Preliminary findings radon daughter levels in structures constructed on reclaimed Florida phosphate land

    International Nuclear Information System (INIS)

    1975-09-01

    Preliminary results are reported from a survey of the radon daughter levels in structures in Polk County, Florida, built on reclaimed phosphate tailings containing various amounts of 226 Ra. The structures surveyed consisted primarily of private dwellings although a few office buildings were also surveyed. Track-etch films and TLD air samplers were used to measure the levels of radon daughters within the structures and in structures built on non-phosphate land. Radiation levels were converted to WL units (the working level (WL) unit is defined as the potential α energy from the short-lived daughters of Rn which will produce 1.3 x 10 5 MeV in one liter of air). The highest observed level in any structure was 0.2 WL. Possible health hazards to long-time occupants are discussed

  8. Theoretical Issues

    Energy Technology Data Exchange (ETDEWEB)

    Marc Vanderhaeghen

    2007-04-01

    The theoretical issues in the interpretation of the precision measurements of the nucleon-to-Delta transition by means of electromagnetic probes are highlighted. The results of these measurements are confronted with the state-of-the-art calculations based on chiral effective-field theories (EFT), lattice QCD, large-Nc relations, perturbative QCD, and QCD-inspired models. The link of the nucleon-to-Delta form factors to generalized parton distributions (GPDs) is also discussed.

  9. Theoretical Provision of Tax Transformation

    Directory of Open Access Journals (Sweden)

    Feofanova Iryna V.

    2016-05-01

    Full Text Available The article is aimed at defining the questions, giving answers to which is necessary for scientific substantiation of the tax transformation in Ukraine. The article analyzes the structural-logical relationships of the theories, providing substantiation of tax systems and transformation of them. Various views on the level of both the tax burden and the distribution of the tax burden between big and small business have been systematized. The issues that require theoretical substantiation when choosing a model of tax system have been identified. It is determined that shares of both indirect and direct taxes and their rates can be substantiated by calculations on the basis of statistical data. The results of the presented research can be used to develop the algorithm for theoretical substantiation of tax transformation

  10. Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type

    Energy Technology Data Exchange (ETDEWEB)

    Gu, Zhi-Gang [Institut für Funktionelle Grenzflächen (IFG), Karlsruher Institut für Technologie (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, 350002 Fuzhou (China); Heinke, Lars, E-mail: Lars.Heinke@KIT.edu; Wöll, Christof [Institut für Funktionelle Grenzflächen (IFG), Karlsruher Institut für Technologie (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Neumann, Tobias; Wenzel, Wolfgang; Li, Qiang; Fink, Karin [Institute of Nanotechnology (INT), Karlsruher Institut für Technologie (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Gordan, Ovidiu D.; Zahn, Dietrich R. T. [Semiconductor Physics, Technische Universität Chemnitz, 09107 Chemnitz (Germany)

    2015-11-02

    The electronic properties of metal-organic frameworks (MOFs) are increasingly attracting the attention due to potential applications in sensor techniques and (micro-) electronic engineering, for instance, as low-k-dielectric in semiconductor technology. Here, the band gap and the band structure of MOFs of type HKUST-1 are studied in detail by means of spectroscopic ellipsometry applied to thin surface-mounted MOF films and by means of quantum chemical calculations. The analysis of the density of states, the band structure, and the excitation spectrum reveal the importance of the empty Cu-3d orbitals for the electronic properties of HKUST-1. This study shows that, in contrast to common belief, even in the case of this fairly “simple” MOF, the excitation spectra cannot be explained by a superposition of “intra-unit” excitations within the individual building blocks. Instead, “inter-unit” excitations also have to be considered.

  11. Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type

    Science.gov (United States)

    Gu, Zhi-Gang; Heinke, Lars; Wöll, Christof; Neumann, Tobias; Wenzel, Wolfgang; Li, Qiang; Fink, Karin; Gordan, Ovidiu D.; Zahn, Dietrich R. T.

    2015-11-01

    The electronic properties of metal-organic frameworks (MOFs) are increasingly attracting the attention due to potential applications in sensor techniques and (micro-) electronic engineering, for instance, as low-k-dielectric in semiconductor technology. Here, the band gap and the band structure of MOFs of type HKUST-1 are studied in detail by means of spectroscopic ellipsometry applied to thin surface-mounted MOF films and by means of quantum chemical calculations. The analysis of the density of states, the band structure, and the excitation spectrum reveal the importance of the empty Cu-3d orbitals for the electronic properties of HKUST-1. This study shows that, in contrast to common belief, even in the case of this fairly "simple" MOF, the excitation spectra cannot be explained by a superposition of "intra-unit" excitations within the individual building blocks. Instead, "inter-unit" excitations also have to be considered.

  12. Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type

    International Nuclear Information System (INIS)

    Gu, Zhi-Gang; Heinke, Lars; Wöll, Christof; Neumann, Tobias; Wenzel, Wolfgang; Li, Qiang; Fink, Karin; Gordan, Ovidiu D.; Zahn, Dietrich R. T.

    2015-01-01

    The electronic properties of metal-organic frameworks (MOFs) are increasingly attracting the attention due to potential applications in sensor techniques and (micro-) electronic engineering, for instance, as low-k-dielectric in semiconductor technology. Here, the band gap and the band structure of MOFs of type HKUST-1 are studied in detail by means of spectroscopic ellipsometry applied to thin surface-mounted MOF films and by means of quantum chemical calculations. The analysis of the density of states, the band structure, and the excitation spectrum reveal the importance of the empty Cu-3d orbitals for the electronic properties of HKUST-1. This study shows that, in contrast to common belief, even in the case of this fairly “simple” MOF, the excitation spectra cannot be explained by a superposition of “intra-unit” excitations within the individual building blocks. Instead, “inter-unit” excitations also have to be considered

  13. Theoretical Investigation on Structural and Electronic Properties of InN Growth on Ce-Stabilized Zirconia (111 Substrates

    Directory of Open Access Journals (Sweden)

    Yao Guo

    2016-01-01

    Full Text Available The structural and electronic properties of InN on Ce-stabilized zirconia (CeSZ (111 substrates are investigated using first-principles calculations based on density functional theory with GGA + U method. Surface energy calculations indicate that the structure of Ce-segregated surface is more energetically stable than that of Ce-segregation-free surface. Adsorption energies of indium and nitrogen atoms on both Ce-segregated and Ce-segregation-free CeSZ (111 surfaces at the initial growth stage have been studied. The results suggest that the first layer of InN films consists of a nitrogen layer, which leads to epitaxial relationships between InN (0001 // CeSZ (111 and InN [112¯0] // CeSZ [11¯0]. In addition, density of states (DOS analysis revealed that the hybridization effect plays a crucial role in determining the interface structure for the growth of InN on CeSZ (111 surfaces. Furthermore, adsorption energies of indium atoms on the nitrogen layer have also been evaluated in order to investigate the lattice polarity determination for InN films. It was found that an indium atom preferentially adsorbs at the center of three nitrogen atoms stacked on the CeSZ substrate, which results in the formation of In-polarity InN.

  14. Crystal structures and theoretical studies of polyphosphate LiZnP3O9 for nonlinear optical applications

    Science.gov (United States)

    Xie, Zhiqing; Su, Xin; Ding, Hanqin; Li, Hongyi

    2018-06-01

    Nonlinear optical materials have attracted worldwide attention owing to their wide range of applications, specially in the laser field. Phosphates with noncentrosymmetric structures are potential candidates for novel ultraviolet (UV)-NLO materials, because they usually display short UV cut-off edges. In this work, a polyphosphate, the LiZnP3O9 polyphosphate crystals were grown through spontaneous crystallization from high-temperature melts. It crystallizes in the orthorhombic space group P212121 with unit cell parameters a = 8.330(3) Å, b = 8.520(3) Å, c = 8.635(3) Å, and Z = 4. In the structure, all the P atoms are coordinated by four oxygen atoms forming the [PO4] tetrahedra and further connected to generate a zig-zag [PO3]∞ anionic framework. Thermal analysis, IR spectroscopy, UV-vis-NIR diffuse reflectance spectrum and powder second harmonic generation measurements are performed. In addition, the first-principles calculation was employed for better understanding the structure-property relationships of LiZnP3O9.

  15. The Theoretical Study of the Beams Supported on a Straining Environment as an Interaction Problem Soil - Structure - Infrastructure Interaction

    Directory of Open Access Journals (Sweden)

    Ana-Raluca Chiriac

    2006-01-01

    Full Text Available Between structure, infrastructure (foundation and soil there is an effective interaction, which has to be taken into account as correctly as possible every time we do the calculation. This effective interaction can be analysed in a global form, considering on one hand the entire building, and on the other hand the soil -- establishment surface, or in an analytical form: we consider first the soil -- infrastructure (foundation interaction and then the structure -- infrastructure one. Without considering the interaction, we cannot make neither the calculation (for the soil according to the limiting deformation state which has to be compatible with the structure’s resistance system, nor calculation for the limiting resistance state, because the correct distribution of efforts along the contact surface between the soil and the structure is unknown, so we cannot determine the zones of plastical equilibrium in the soil massive and the conditions of limited equilibrium. Also, without considering the infrastructure, we cannot correctly calculate the efforts and the deformations which may occur in all resistance elements of the building. Therefore, we cannot talk about limiting state calculation without considering the interaction between the soil and the structure itself. The problem of interaction between building, on one hand and soil foundation, on the other hand, is not approached very much in the specialized literature, because of the big difficulties raised by summarizing all the factors that describe the structure and the environment, which would be more accessible to a practical calculation. A lot of buildings or elements of buildings standing on the soil or on another environment with finite rigidity can be taken into account as beams supported on a straining environment, (continuous foundations, resistance walls, longitudinal and transversal membranes of civil and industrial buildings, hydrotechnic works. Therefore, in the present paper we

  16. Theoretical Investigation of the Structural Stabilities of Ceria Surfaces and Supported Metal Nanocluster in Vapor and Aqueous Phases

    Energy Technology Data Exchange (ETDEWEB)

    Ren, Zhibo [State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China; Institute for Integrated Catalysis, Pacific Northwest National Laboratory, Richland, Washington 99352, United States; Liu, Ning [State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China; Institute for Integrated Catalysis, Pacific Northwest National Laboratory, Richland, Washington 99352, United States; Chen, Biaohua [State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China; Li, Jianwei [State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China; Mei, Donghai [Institute for Integrated Catalysis, Pacific Northwest National Laboratory, Richland, Washington 99352, United States

    2018-01-25

    Understanding the structural stability and dynamics at the interface between the solid metal oxide and aqueous phase is significant in a variety of industrial applications including heterogeneous catalysis and environmental remediation. In the present work, the stabilities of three low-index ceria (CeO2) surfaces, i.e., (111), (110) and (100) in vapor and aqueous phases were studied using ab initio molecular dynamics simulations and density functional theory (DFT) calculations. Gibbs surface free energies as a function of temperature, water partial pressure, and water coverages were calculated using DFT based atomistic thermodynamic approach. On the basis of surface free energies, the morphology and exposed surface structures of the CeO2 nanoparticle were predicted using Wulff construction principle. It is found that the partially hydroxylated (111) and (100) are two major surface structures of CeO2 nanoparticles in vapor phase at ambient temperature (300 K). As the temperature increases, the fully dehydrated (111) surface gradually becomes the most dominant surface structure. While in aqueous phase, the exposed surface of the CeO2 nanoparticle is dominated by the hydroxylated (110) structure at 393 K. Finally, the morphology and stability of a cuboctahedron Pt13 nanocluster supported on CeO2 surfaces in both gas and aqueous phases were investigated. In gas phase, the supported Pt13 nanocluster has the tendency to wetting the CeO2 surface due to the strong metal-support interaction. The calculated interaction energies suggest the CeO2(110) surface provides the best stability for the Pt13 nanocluster. The CeO2 supported Pt13 nanoclusters are oxidized. Compared to the gas phase, the morphology of the CeO2 supported Pt13 nanocluster is less distorted due to the solvation effect provided by surrounding water molecules in aqueous phase. More electrons are transferred from the Pt13 nanocluster to the CeO2 support, implying the supported Pt13 nanocluster is further

  17. Theoretical research on the propagation of the crack normal to and dwelling on the interface of the cermet cladding material structure

    Energy Technology Data Exchange (ETDEWEB)

    Junru, Yang; Chuanjuan, Song; Minglan, Wang; Yeukan, Zhang; Jing, Sun [College of Mechanical and Electronic Engineering, Shandong University of Science and Technology, Qingdao (China)

    2016-01-15

    The interface crack propagation problem in the cermet cladding material structure was studied. A comparative propagation property parameter (CP) suitable to judge the propagation direction of the interface crack in the cermet cladding material structure was proposed. The interface crack propagation criterion was established. Theoretical models of the CPs for the crack normal to and dwelling on the interface deflecting separately into the clad, the interface and the substrate were built, and the relations between the CPs and the load action angle, the clad thickness ratio and the load were investigated with an example. The research results show that, under the research conditions, the interface crack will more easily propagate into the clad layer than into the substrate.

  18. The impact of power market structure on the pass-through of CO2 emissions trading costs to electricity prices. A theoretical approach

    International Nuclear Information System (INIS)

    Sijm, J.; Chen, Yihsu; Hobbs, B.F.

    2009-06-01

    This paper analyses the impact of power market structure on the pass-through rate (PTR) of CO2 emissions trading costs on electricity prices from a theoretical point of view, including graphical illustrations and mathematical proofs. Market structure refers in particular to the number of firms active in the market as well as to the shape of the power demand and supply curves. In addition, it analyses the impact of other power market related factors on the PTR of carbon costs to electricity prices, notably the impact of ET-induced changes in the merit order of power generation technologies or the impact of pursuing other market strategies besides maximising generators' profits, such as maximising market shares or sales revenues of power companies. It shows that each of these factors can have a significant impact on the rate of passing-through carbon costs to electricity prices

  19. The impact of power market structure on CO2 cost pass-through to electricity prices under quantity competition. A theoretical approach

    International Nuclear Information System (INIS)

    Sijm, J.; Chen, Y.; Hobbs, B.F.

    2012-01-01

    We present a theoretical analysis of the impact of power market structure on the pass-through rate (PTR) of CO2 emissions trading (ET) costs on electricity prices. Market structure refers in particular to the number of firms active in the market and the intensity of oligopolistic competition as measured by the conjectural variation, as well as to the functional form of the power demand and supply curves. In addition, we analyse briefly the impact of other power market-related factors on the PTR of carbon costs to electricity prices. These include in particular the impact of ET-induced changes in the merit order of power generation technologies and the impact of pursuing other market strategies besides maximising generator profit, such as maximising market shares or sales revenues of power companies. Each of these factors can have a significant impact on the rate of passing-through carbon costs to electricity prices.

  20. Theoretical research on the propagation of the crack normal to and dwelling on the interface of the cermet cladding material structure

    International Nuclear Information System (INIS)

    Junru, Yang; Chuanjuan, Song; Minglan, Wang; Yeukan, Zhang; Jing, Sun

    2016-01-01

    The interface crack propagation problem in the cermet cladding material structure was studied. A comparative propagation property parameter (CP) suitable to judge the propagation direction of the interface crack in the cermet cladding material structure was proposed. The interface crack propagation criterion was established. Theoretical models of the CPs for the crack normal to and dwelling on the interface deflecting separately into the clad, the interface and the substrate were built, and the relations between the CPs and the load action angle, the clad thickness ratio and the load were investigated with an example. The research results show that, under the research conditions, the interface crack will more easily propagate into the clad layer than into the substrate

  1. The impact of power market structure on the pass-through of CO2 emissions trading costs to electricity prices. A theoretical approach

    Energy Technology Data Exchange (ETDEWEB)

    Sijm, J. [ECN Policy Studies, Petten (Netherlands); Chen, Yihsu [Merced School of Engineering, University of California, Merced, CA (United States); Hobbs, B.F. [Department of Geography and Environmental Engineering, Johns Hopkins University, Baltimore, Maryland (United States)

    2009-06-15

    This paper analyses the impact of power market structure on the pass-through rate (PTR) of CO2 emissions trading costs on electricity prices from a theoretical point of view, including graphical illustrations and mathematical proofs. Market structure refers in particular to the number of firms active in the market as well as to the shape of the power demand and supply curves. In addition, it analyses the impact of other power market related factors on the PTR of carbon costs to electricity prices, notably the impact of ET-induced changes in the merit order of power generation technologies or the impact of pursuing other market strategies besides maximising generators' profits, such as maximising market shares or sales revenues of power companies. It shows that each of these factors can have a significant impact on the rate of passing-through carbon costs to electricity prices.

  2. Exploring 3D non-interpenetrated metal-organic framework with malonate-bridged Co(II) coordination polymer: structural elucidation and theoretical study

    Science.gov (United States)

    Hossain, Anowar; Mandal, Tripti; Mitra, Monojit; Manna, Prankrishna; Bauzá, Antonio; Frontera, Antonio; Seth, Saikat Kumar; Mukhopadhyay, Subrata

    2017-12-01

    A Co(II)-based coordination polymer with tetranuclear cobalt(II)-malonate cluster has been easily generated by aqueous medium self-assembly from Cobalt(II) chloride hexahydrate and malonic acid. The structure exhibits a non-interpenetrating, highly undulating two-dimensional (2D) bi-layer network with (4,4) topology. The crystal structure is composed of infinite interdigitated 2D metal-organic bi-layers which extended to an intricate 3D framework through the interbilayer hydrogen bonds. We have studied energetically by means of Density Functional Theory (DFT) calculations the H-bonding interactions that connect the 2D metal-organic bi-layers. The finite theoretical models have been used to compute conventional O‒H•••O and unconventional C‒H•••O interactions which plays a key role to build 3D architecture.

  3. Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.; Jürgensen, Vibeke Würtz; Claussen, Anetta

    2006-01-01

    and experimental approach. The systems we have studied systematically are the amino acids (L-alanine, L-tryptophan, and L-histidine), peptides (N-acetyl L-alanine N'-methyl amide, N-acetyl L-tryptophan N'-methyl amide, N-acetyl L-histidine N'-methyl amide, L-alanyl L-alanine, tri-L-serine, N-acetyl L-alanine L......+disp, RHF, MP2, and DFT methodologies for the modeling studies with the goal of interpreting the experimentally measured vibrational spectra for these molecules to the greatest extent possible and to use this combined approach to understand the structure, function, and electronic properties......We report on our work with vibrational absorption, vibrational circular dichroism, Raman scattering, Raman optical activity, and surface-enhanced Raman spectroscopy to study protein and DNA structure, hydration, and the binding of ligands, drugs, pesticides, or herbicides via a combined theoretical...

  4. Full-potential theoretical investigations of electron inelastic mean free paths and extended x-ray absorption fine structure in molybdenum

    International Nuclear Information System (INIS)

    Chantler, C T; Bourke, J D

    2014-01-01

    X-ray absorption fine structure (XAFS) spectroscopy is one of the most robust, adaptable, and widely used structural analysis tools available for a range of material classes from bulk solids to aqueous solutions and active catalytic structures. Recent developments in XAFS theory have enabled high-accuracy calculations of spectra over an extended energy range using full-potential cluster modelling, and have demonstrated particular sensitivity in XAFS to a fundamental electron transport property—the electron inelastic mean free path (IMFP). We develop electron IMFP theory using a unique hybrid model that simultaneously incorporates second-order excitation losses, while precisely accounting for optical transitions dictated by the complex band structure of the solid. These advances are coupled with improved XAFS modelling to determine wide energy-range absorption spectra for molybdenum. This represents a critical test case of the theory, as measurements of molybdenum K-edge XAFS represent the most accurate determinations of XAFS spectra for any material. We find that we are able to reproduce an extended range of oscillatory structure in the absorption spectrum, and demonstrate a first-time theoretical determination of the absorption coefficient of molybdenum over the entire extended XAFS range utilizing a full-potential cluster model. (paper)

  5. Theoretical exploration of structural, electro-optical and magnetic properties of gallium-doped silicon carbide nanotubes

    Science.gov (United States)

    Behzad, Somayeh; Chegel, Raad; Moradian, Rostam; Shahrokhi, Masoud

    2014-09-01

    The effects of gallium doping on the structural, electro-optical and magnetic properties of (8,0) silicon carbide nanotube (SiCNT) are investigated by using spin-polarized density functional theory. It is found from the calculation of the formation energies that gallium substitution for silicon atom is preferred. Our results show that gallium substitution at either single carbon or silicon atom site in SiCNT could induce spontaneous magnetization. The optical studies based on dielectric function indicate that new transition peaks and a blue shift are observed after gallium doping.

  6. Halide salts and their structural properties in presence of secondary amine based molecule: A combined experimental and theoretical analysis

    Science.gov (United States)

    Ghosh, Pritam; Hazra, Abhijit; Ghosh, Meenakshi; Chandra Murmu, Naresh; Banerjee, Priyabrata

    2018-04-01

    Biologically relevant halide salts and its solution state structural properties are always been significant. In general, exposure of halide salts into polar solution medium results in solvation which in turn separates the cationic and anionic part of the salt. However, the conventional behaviour of salts might alter in presence of any secondary amine based compound, i.e.; moderately strong Lewis acid. In its consequence, to investigate the effect of secondary amine based compound in the salt solution, novel (E)-2-(4-bromobenzylidene)-1-(perfluorophenyl) hydrazine has been synthesized and used as secondary amine source. The secondary amine compound interestingly shows a drastic color change upon exposure to fluoride salts owing to hydrogen bonding interaction. Several experimental methods, e.g.; SCXRD, UV-Vis, FT-IR, ESI-MS and DLS together with modern DFT (i.e.; DFT-D3) have been performed to explore the structural properties of the halide salts upon exposure to secondary amine based compound. The effect of counter cation of the fluoride salt in binding with secondary amine source has also been investigated.

  7. Theoretical study of the structure, energetics, and dynamics of silicon and carbon systems using tight-binding approaches

    International Nuclear Information System (INIS)

    Xu, Chunhui.

    1991-01-01

    Semiempirical interatomic potentials are developed for silicon and carbon by modeling the total energy of the system using tight-binding approaches. The parameters of the models were obtained by fitting to results from accurate first-principles Local Density Functional calculations. Applications to the computation of phonons as a function of volume for diamond-structured silicon and carbon and the thermal expansions for silicon and diamond yields results which agree well with experiment. The physical origin of the negative thermal expansion observed in silicon is explained. A tight-binding total energy model is generated capable of describing carbon systems with a variety of atomic coordinations and topologies. The model reproduces the total energy versus volume curves of various carbon polytypes as well as phonons and elastic constants of diamond and graphite. The model has also been used in the molecular-dynamics simulation of the properties of carbon clusters. The calculated ground-state geometries of small clusters (C 2 --C 10 ) correlates well with results from accurate quantum chemical calculations, and the structural trend of clusters from C 2 to C 60 are investigated. 67 refs., 19 figs

  8. Effect of the van der Waals interaction on the electron energy-loss near edge structure theoretical calculation.

    Science.gov (United States)

    Katsukura, Hirotaka; Miyata, Tomohiro; Tomita, Kota; Mizoguchi, Teruyasu

    2017-07-01

    The effect of the van der Waals (vdW) interaction on the simulation of the electron energy-loss near edge structure (ELNES) by a first-principles band-structure calculation is reported. The effect of the vdW interaction is considered by the Tkatchenko-Scheffler scheme, and the change of the spectrum profile and the energy shift are discussed. We perform calculations on systems in the solid, liquid and gaseous states. The transition energy shifts to lower energy by approximately 0.1eV in the condensed (solid and liquid) systems by introducing the vdW effect into the calculation, whereas the energy shift in the gaseous models is negligible owing to the long intermolecular distance. We reveal that the vdW interaction exhibits a larger effect on the excited state than the ground state owing to the presence of an excited electron in the unoccupied band. Moreover, the vdW effect is found to depend on the local electron density and the molecular coordination. In addition, this study suggests that the detection of the vdW interactions exhibited within materials is possible by a very stable and high resolution observation. Copyright © 2016 Elsevier B.V. All rights reserved.

  9. All-theoretical prediction of cabin noise due to impingement of propeller vortices on a wing structure

    Science.gov (United States)

    Martinez, R.; Cole, J. E., III; Martini, K.; Westagard, A.

    1987-01-01

    Reported calculations of structure-borne cabin noise for a small twin engine aircraft powered by tractor propellers rely on the following three-stage methodological breakup of the problem: (1) the unsteady-aerodynamic prediction of wing lift harmonics caused by the whipping action of the vortex system trailed from each propeller; (2) the associated wing/fuselage structural response; (3) the cabin noise field for the computed wall vibration. The first part--the estimate of airloads--skirts a full-fledged aeroelastic situation by assuming the wing to be fixed in space while cancelling the downwash field of the cutting vortices. The model is based on an approximate high-frequency lifting-surface theory justified by the blade rate and flight Mach number of application. Its results drive a finite-element representation of the wing accounting for upper and lower skin surfaces, spars, ribs, and the presence of fuel. The fuselage, modeled as a frame-stiffened cylindrical shell, is bolted to the wing.

  10. Theoretical physics

    CERN Document Server

    Joos, Georg

    1986-01-01

    Among the finest, most comprehensive treatments of theoretical physics ever written, this classic volume comprises a superb introduction to the main branches of the discipline and offers solid grounding for further research in a variety of fields. Students will find no better one-volume coverage of so many essential topics; moreover, since its first publication, the book has been substantially revised and updated with additional material on Bessel functions, spherical harmonics, superconductivity, elastomers, and other subjects.The first four chapters review mathematical topics needed by theo

  11. Theoretical physics

    International Nuclear Information System (INIS)

    Laval, G.

    1988-01-01

    The 1988 progress report of the theoretical Physics Center (Ecole Polytechnique, France), is presented. The research activities are carried out in the fields of the supersymmetry theory, the dynamic systems theory, the statistical mechanics, the plasma physics and the random media. Substantial improvements are obtained on dynamical system investigations. In the field theory, the definition of the Gross-Neveu model is achieved. However the construction of the non-abelian gauge theories and the conformal theories are the main research activities. Concerning Astrophysics, a three-dimensional gravitational code is obtained. The activities of each team, and the list of the published papers, congress communications and thesis are given [fr

  12. Inhibitory effects of deferasirox on the structure and function of bovine liver catalase: a spectroscopic and theoretical study.

    Science.gov (United States)

    Moradi, M; Divsalar, A; Saboury, A A; Ghalandari, B; Harifi, A R

    2015-01-01

    Deferasirox (DFX), as an oral chelator, is used for treatment of transfusional iron overload. In this study, we have investigated the effects of DFX as an iron chelator, on the function and structure of bovine liver catalase (BLC) by different spectroscopic methods of UV-visible, fluorescence, and circular dichroism (CD) at two temperatures of 25 and 37 °C. In vitro kinetic studies showed that DFX can inhibit the enzymatic activity in a competitive manner. KI value was calculated 39 nM according to the Lineweaver-Burk plot indicating a high rate of inhibition of the enzyme. Intrinsic fluorescence data showed that increasing the drug concentrations leads to a significant decrease in the intrinsic emission of the enzyme indicating a significant change in the three-dimensional environment around the chromophores of the enzyme structure. By analyzing the fluorescence quenching data, it was found that the BLC has two binding sites for DFX and the values of binding constant at 25 and 37 °C were calculated 1.7 × 10(7) and 3 × 10(7) M(-1), respectively. The static type of quenching mechanism is involved in the quenching of intrinsic emission of enzyme. The thermodynamic data suggest that hydrophobic interactions play a major role in the binding reaction. UV-vis spectroscopy results represented the changes in tryptophan (Trp) absorption and Soret band spectra, which indicated changes in Trp and heme group position caused by the drug binding. Also, CD data represented that high concentrations of DFX lead to a significant decreasing in the content of β-sheet and random coil accompanied an increasing in α-helical content of the protein. The molecular docking results indicate that docking may be an appropriate method for prediction and confirmation of experimental results and also useful for determining the binding mechanism of proteins and drugs. According to above results, it can be concluded that the DFX can chelate the Fe(III) on the enzyme active site leading

  13. Theoretical investigation of the electronic structure and quantum transport in the graphene–C(111) diamond surface system

    International Nuclear Information System (INIS)

    Selli, Daniele; Baburin, Igor; Leoni, Stefano; Seifert, Gotthard; Zhu, Zhen; Tománek, David

    2013-01-01

    We investigate the interaction of a graphene monolayer with the C(111) diamond surface using ab initio density functional theory. To accommodate the lattice mismatch between graphene and diamond, the overlayer deforms into a wavy structure that binds strongly to the diamond substrate. The detached ridges of the wavy graphene overlayer behave electronically as free-standing polyacetylene chains with delocalized π electrons, separated by regions containing only sp 3 carbon atoms covalently bonded to the (111) diamond surface. We performed quantum transport calculations for different geometries of the system to study how the buckling of the graphene layer and the associated bonding to the diamond substrate affect the transport properties. The system displays high carrier mobility along the ridges and a wide transport gap in the direction normal to the ridges. These intriguing, strongly anisotropic transport properties qualify the hybrid graphene–diamond system as a viable candidate for electronic nanodevices. (paper)

  14. Theoretical study for pyridinium-based ionic liquid 1-ethylpyridinium trifluoroacetate: synthesis mechanism, electronic structure, and catalytic reactivity.

    Science.gov (United States)

    Zhu, Xueying; Cui, Peng; Zhang, Dongju; Liu, Chengbu

    2011-07-28

    By performing density functional theory calculations, we have studied the synthesis mechanism, electronic structure, and catalytic reactivity of a pyridinium-based ionic liquid, 1-ethylpyridinium trifluoroacetate ([epy](+)[CF(3)COO](-)). It is found that the synthesis of the pyridinium salt follows a S(N)2 mechanism. The electronic structural analyses show that multiple H bonds are generally involved in the pyridinium-based ionic liquid, which may play a decisive role for stabilizing the ionic liquid. The cation-anion interaction mainly involves electron transfer between the lone pair of the oxygen atom in the anion and the antibonding orbital of the C*-H bond (C* denotes the carbon atom at the ortho-position of nitrogen atom in the cation). This present work has also given clearly the catalytic mechanism of [epy](+)[CF(3)COO](-) toward to the Diels-Alder (D-A) reaction of acrylonitrile with 2-methyl-1,3-butadiene. Both the cation and anion are shown to play important roles in promoting the D-A reaction. The cation [epy](+), as a Lewis acid, associates the C≡N group by C≡N···H H bond to increase the polarity of the C═C double bond in acrylonitrile, while the anion CF(3)COO(-) links with the methyl group in 2-methyl-1,3-butadiene by C-H···O H bond, which weakens the electron-donating capability of methyl and thereby lowers the energy barrier of the D-A reaction. The present results are expected to provide valuable information for the design and application of pyridinium-based ionic liquids. © 2011 American Chemical Society

  15. Theoretical investigation on structural stability of InN thin films on 3C-SiC(0 0 1)

    International Nuclear Information System (INIS)

    Ito, Takumi; Akiyama, Toru; Nakamura, Kohji; Ito, Tomonori

    2008-01-01

    The structural stability of InN thin films on 3C-SiC(0 0 1) substrate is systematically investigated based on an empirical interatomic potential, which incorporates electrostatic energy due to covalent bond charges and ionic charges. The calculated energy differences among coherently grown 3C-InN(0 0 1), 3C-InN(0 0 1) with misfit dislocations (MDs), and 2H-InN(0 0 0 1) imply that the coherently grown 3C-InN(0 0 1) is stable when the film thickness is less than 7 monolayers (MLs) while 2H-InN(0 0 0 1) is stabilized for the thickness beyond 8 MLs. This is because InN layers in 2H-InN(0 0 0 1) are fully relaxed by one MD. The analysis of atomic configuration at the 3C-InN(0 0 1)/3C-SiC(0 0 1) interfaces reveals that the coordination number of interfacial atoms is quite different from that in the bulk region. Thus, 3C-InN(0 0 1) with MDs on 3C-SiC(0 0 1) is always metastable over entire range of film thickness, consistent with the successful fabrication of 2H-InN(0 0 0 1) on 3C-SiC(0 0 1) by the molecular beam epitaxy. These results suggest that the mismatch in atomic arrangements at the interface crucially affects the structural stability of InN thin films on 3C-SiC(0 0 1) substrate

  16. Effect of the van der Waals interaction on the electron energy-loss near edge structure theoretical calculation

    Energy Technology Data Exchange (ETDEWEB)

    Katsukura, Hirotaka; Miyata, Tomohiro; Tomita, Kota; Mizoguchi, Teruyasu, E-mail: teru@iis.u-tokyo.ac.jp

    2017-07-15

    The effect of the van der Waals (vdW) interaction on the simulation of the electron energy-loss near edge structure (ELNES) by a first-principles band-structure calculation is reported. The effect of the vdW interaction is considered by the Tkatchenko-Scheffler scheme, and the change of the spectrum profile and the energy shift are discussed. We perform calculations on systems in the solid, liquid and gaseous states. The transition energy shifts to lower energy by approximately 0.1 eV in the condensed (solid and liquid) systems by introducing the vdW effect into the calculation, whereas the energy shift in the gaseous models is negligible owing to the long intermolecular distance. We reveal that the vdW interaction exhibits a larger effect on the excited state than the ground state owing to the presence of an excited electron in the unoccupied band. Moreover, the vdW effect is found to depend on the local electron density and the molecular coordination. In addition, this study suggests that the detection of the vdW interactions exhibited within materials is possible by a very stable and high resolution observation. - Highlights: • Effect of van der Waals (vdW) interaction in ELNES calculation is investigated. • The vdW interaction influences more to the excited state owing to the presence of excited electron. • The vdW interaction makes spectral shift to lower energy side by 0.1–0.01 eV. • The vdW interaction is negligible in gaseous materials due to long intermolecular distance.

  17. Optogalvanic spectroscopy of the hyperfine structure of weak La I lines: discovery of new even parity fine structure levels

    International Nuclear Information System (INIS)

    Siddiqui, Imran; Khan, Shamim; Gamper, B; Windholz, L; Dembczyński, J

    2013-01-01

    The hyperfine structure of weak La I lines was experimentally investigated using laser optogalvanic spectroscopy in a hollow cathode discharge lamp. More than 100 La I lines were investigated and 40 new energy levels were discovered, most of them having even parity. The magnetic hyperfine interaction constants A and in some cases the electric quadrupole interaction constants B for these levels were determined. All the newly discovered levels were confirmed either by additional laser excitations (from other known levels) or by lines in a Fourier transform spectrum which could now be classified. (paper)

  18. Fine structure of the 1s5f and 1s5g levels of He I

    International Nuclear Information System (INIS)

    Kriescher, Y.; Hilt, O.; Oppen, G. v.

    1994-01-01

    The fine structure of the 1s 5f and 1s 5g levels of He I was measured using microwave spectroscopy. The helium atoms were excited by ion impact, and the eleven allowed 1s 5f 2S+1 F J -1s 5g 2S'+1 G J , transitions near ν∼15 GHz were induced and detected by measuring the 1s 4d-1s 2p or 1s 3d-1s 2p spectral-line intensities of the impact radiation as a function of the microwave frequency. The measured transition frequencies are in accord with theoretical values and, except for one transition frequency, with earlier experimental data. The existing discrepancy between these earlier data and theory could be solved. (orig.)

  19. A new Schiff base compound N,N'-(2,2-dimetylpropane)-bis(dihydroxylacetophenone): synthesis, experimental and theoretical studies on its crystal structure, FTIR, UV-visible, 1H NMR and 13C NMR spectra.

    Science.gov (United States)

    Saheb, Vahid; Sheikhshoaie, Iran

    2011-10-15

    The Schiff base compound, N,N'-(2,2-dimetylpropane)-bis(dihydroxylacetophenone) (NDHA) is synthesized through the condensation of 2-hydroxylacetophenone and 2,2-dimethyl 1,3-amino propane in methanol at ambient temperature. The yellow crystalline precipitate is used for X-ray single-crystal determination and measuring Fourier transform infrared (FTIR), UV-visible, (1)H NMR and (13)C NMR spectra. Electronic structure calculations at the B3LYP, PBEPBE and PW91PW91 levels of theory are performed to optimize the molecular geometry and to calculate the FTIR, (1)H NMR and (13)C NMR spectra of the compound. Time-dependent density functional theory (TDDFT) method is used to calculate the UV-visible spectrum of NDHA. Vibrational frequencies are determined experimentally and compared with those obtained theoretically. Vibrational assignments and analysis of the fundamental modes of the compound are also performed. All theoretical methods can well reproduce the structure of the compound. The (1)H NMR and (13)C NMR chemical shifts calculated by all DFT methods are consistent with the experimental data. However, the NMR shielding tensors computed at the B3LYP/6-31+G(d,p) level of theory are in better agreement with experimental (1)H NMR and (13)C NMR spectra. The electronic absorption spectrum calculated at the B3LYP/6-31+G(d,p) level by using TD-DFT method is in accordance with the observed UV-visible spectrum of NDHA. In addition, some quantum descriptors of the molecule are calculated and conformational analysis is performed and the results were compared with the crystallographic data. Copyright © 2011 Elsevier B.V. All rights reserved.

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

    Science.gov (United States)

    Sanada, Akira; Tanaka, Nobuo

    2012-08-01

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

  1. Molecular descriptor subset selection in theoretical peptide quantitative structure-retention relationship model development using nature-inspired optimization algorithms.

    Science.gov (United States)

    Žuvela, Petar; Liu, J Jay; Macur, Katarzyna; Bączek, Tomasz

    2015-10-06

    In this work, performance of five nature-inspired optimization algorithms, genetic algorithm (GA), particle swarm optimization (PSO), artificial bee colony (ABC), firefly algorithm (FA), and flower pollination algorithm (FPA), was compared in molecular descriptor selection for development of quantitative structure-retention relationship (QSRR) models for 83 peptides that originate from eight model proteins. The matrix with 423 descriptors was used as input, and QSRR models based on selected descriptors were built using partial least squares (PLS), whereas root mean square error of prediction (RMSEP) was used as a fitness function for their selection. Three performance criteria, prediction accuracy, computational cost, and the number of selected descriptors, were used to evaluate the developed QSRR models. The results show that all five variable selection methods outperform interval PLS (iPLS), sparse PLS (sPLS), and the full PLS model, whereas GA is superior because of its lowest computational cost and higher accuracy (RMSEP of 5.534%) with a smaller number of variables (nine descriptors). The GA-QSRR model was validated initially through Y-randomization. In addition, it was successfully validated with an external testing set out of 102 peptides originating from Bacillus subtilis proteomes (RMSEP of 22.030%). Its applicability domain was defined, from which it was evident that the developed GA-QSRR exhibited strong robustness. All the sources of the model's error were identified, thus allowing for further application of the developed methodology in proteomics.

  2. Crystal and molecular structure of N-(4-nitrophenyl)-β-alanine—Its vibrational spectra and theoretical calculations

    Science.gov (United States)

    Marchewka, M. K.; Drozd, M.; Janczak, J.

    2011-08-01

    The N-(4-nitrophenyl)-β-alanine in crystalline form directly by the addition of 4-nitroaniline to the acrylic acid in aqueous solution has been obtained. The title β-alanine derivative crystallizes in the P2 1/ c space group of monoclinic system with four molecules per unit cell. The X-ray geometry of β-alanine derivative molecule has been compared with those obtained by molecular orbital calculations corresponding to the gas phase. In the crystal the molecules related by an inversion center interact via symmetrically equivalent O-H⋯O hydrogen bonds with O⋯O distance of 2.656(2) Å forming a dimeric structure. The dimers of β-alanine derivative weakly interact via N-H⋯O hydrogen bonds between the H atom of β-amine groups and one of O atom of nitro groups. The room temperature powder vibrational (infrared and Raman) measurements are in accordance with the X-ray analysis. In aqueous solution of 4-nitroaniline and acrylic acid, the double C dbnd C bond of vinyl group of acrylic acid breaks as result of 4-nitroaniline addition.

  3. Silicene: Recent theoretical advances

    KAUST Repository

    Lew Yan Voon, L. C.; Zhu, Jiajie; Schwingenschlö gl, Udo

    2016-01-01

    Silicene is a two-dimensional allotrope of silicon with a puckered hexagonal structure closely related to the structure of graphene and that has been predicted to be stable. To date, it has been successfully grown in solution (functionalized) and on substrates. The goal of this review is to provide a summary of recent theoretical advances in the properties of both free-standing silicene as well as in interaction with molecules and substrates, and of proposed device applications.

  4. Silicene: Recent theoretical advances

    KAUST Repository

    Lew Yan Voon, L. C.

    2016-04-14

    Silicene is a two-dimensional allotrope of silicon with a puckered hexagonal structure closely related to the structure of graphene and that has been predicted to be stable. To date, it has been successfully grown in solution (functionalized) and on substrates. The goal of this review is to provide a summary of recent theoretical advances in the properties of both free-standing silicene as well as in interaction with molecules and substrates, and of proposed device applications.

  5. Modal Analysis on Fluid-Structure Interaction of MW-Level Vertical Axis Wind Turbine Tower

    OpenAIRE

    Tan Jiqiu; Zhong Dingqing; Wang Qiong

    2014-01-01

    In order to avoid resonance problem of MW-level vertical axis wind turbine induced by wind, a flow field model of the MW-level vertical axis wind turbine is established by using the fluid flow control equations, calculate flow’s velocity and pressure of the MW-level vertical axis wind turbine and load onto tower’s before and after surface, study the Modal analysis of fluid-structure interaction of MW-level vertical axis wind turbine tower. The results show that fluid-structure interaction fie...

  6. Theoretical study of electronic structures and spectroscopic properties of Ga 3Sn, GaSn 3, and their ions

    Science.gov (United States)

    Zhu, Xiaolei

    2007-01-01

    Ground and excited states of mixed gallium stannide tetramers (Ga 3Sn, Ga 3Sn +, Ga 3Sn -, GaSn 3, GaSn 3+, and GaSn 3-) are investigated employing the complete active space self-consistent-field (CASSCF), density function theory (DFT), and the coupled-cluster single and double substitution (including triple excitations) (CCSD(T)) methods. The ground states of Ga 3Sn, Ga 3Sn +, and Ga 3Sn - are found to be the 2A 1, 3B 1, and 1A 1 states in C2v symmetry with a planar quadrilateral geometry, respectively. The ground states of GaSn 3 and GaSn 3- is predicted to be the 2A 1 and 1A 1 states in C2v point group with a planar quadrilateral structure, respectively, while the ground state of GaSn 3+ is the 1A 1 state with ideal triangular pyramid C3v geometry. Equilibrium geometries, vibrational frequencies, binding energies, electron affinities, ionization energies, and other properties of Ga 3Sn and GaSn 3 are computed and discussed. The anion photoelectron spectra of Ga 3Sn - and GaSn 3- are also predicted. It is interesting to find that the amount of charge transfer between Ga and Sn 2 atoms in the 1A 1 state of GaSn 3+ greatly increases upon electron ionization from the 2A 1 state of GaSn 3, which may be caused by large geometry change. On the other hand, the results of the low-lying states of Ga 3Sn and GaSn 3 are compared with those of Ga 3Si and GaSi 3.

  7. Unexpected ferromagnetic interaction in a new tetranuclear copper(II) complex: synthesis, crystal structure, magnetic properties, and theoretical studies.

    Science.gov (United States)

    Fondo, Matilde; García-Deibe, Ana M; Corbella, Monstserrat; Ruiz, Eliseo; Tercero, Javier; Sanmartín, Jesús; Bermejo, Manuel R

    2005-07-11

    The new tetranuclear carbonate complex [Cu2L)2(CO3)] x 8H2O (1 x 8H2O) (H3L = (2-(2-hydroxyphenyl)-1,3-bis[4-(2-hydroxyphenyl)-3-azabut-3-enyl]-1,3-imidazolidine) has been obtained by two different synthetic routes and fully characterized. Recrystallization of 1 x 8H2O in methanol yields single crystals of {[(Cu2L)2(CO3)]}2 x 12H2O (1 x 6H2O), suitable for X-ray diffraction studies. The crystal structure of 1 x 6H2O shows two crystallographically different tetranuclear molecules in the asymmetric unit, 1a and 1b. Both molecules can be understood as self-assembled from two dinuclear [Cu2L]+ cations, joined by a mu4-eta(2):eta(1):eta(1) carbonate ligand. The copper atoms of each crystallographically different [(Cu2L)2(CO3)] molecule present miscellaneous coordination polyhedra: in both 1a and 1b, two metal centers are in square pyramidal environments, one displays a square planar chromophore and the other one has a geometry that can be considered as an intermediate between square pyramid and trigonal bipyramid. Magnetic studies reveal net intramolecular ferromagnetic coupling between the metal atoms. Density functional calculations allow the assignment of the different magnetic coupling constants and explain the unexpected ferromagnetic behavior, because of the presence of an unusual NCN bridging moiety and countercomplementarity of the phenoxo (or carbonate) and NCN bridges.

  8. Internal photoemission for photovoltaic using p-type Schottky barrier: Band structure dependence and theoretical efficiency limits

    Science.gov (United States)

    Shih, Ko-Han; Chang, Yin-Jung

    2018-01-01

    Solar energy conversion via internal photoemission (IPE) across a planar p-type Schottky junction is quantified for aluminum (Al) and copper (Cu) in the framework of direct transitions with non-constant matrix elements. Transition probabilities and k-resolved group velocities are obtained based on pseudo-wavefunction expansions and realistic band structures using the pseudopotential method. The k-resolved number of direct transitions, hole photocurrent density, quantum yield (QY), and the power conversion efficiency (PCE) under AM1.5G solar irradiance are subsequently calculated and analyzed. For Al, the parabolic and "parallel-band" effect along the U-W-K path significantly enhances the transition rate with final energies of holes mainly within 1.41 eV below the Fermi energy. For Cu, d-state hot holes mostly generated near the upper edge of 3d bands dominate the hole photocurrent and are weekly (strongly) dependent on the barrier height (metal film thickness). Hot holes produced in the 4s band behave just oppositely to their d-state counterparts. Non-constant matrix elements are shown to be necessary for calculations of transitions due to time-harmonic perturbation in Cu. Compared with Cu, Al-based IPE in p-type Schottky shows the highest PCE (QY) up to about 0.2673% (5.2410%) at ΦB = 0.95 eV (0.5 eV) and a film thickness of 11 nm (20 nm). It is predicted that metals with relatively dispersionless d bands (such as Cu) in most cases do not outperform metals with photon-accessible parallel bands (such as Al) in photon energy conversion using a planar p-type Schottky junction.

  9. An approach to separating the levels of hierarchical structure building in language and mathematics.

    Science.gov (United States)

    Makuuchi, Michiru; Bahlmann, Jörg; Friederici, Angela D

    2012-07-19

    We aimed to dissociate two levels of hierarchical structure building in language and mathematics, namely 'first-level' (the build-up of hierarchical structure with externally given elements) and 'second-level' (the build-up of hierarchical structure with internally represented elements produced by first-level processes). Using functional magnetic resonance imaging, we investigated these processes in three domains: sentence comprehension, arithmetic calculation (using Reverse Polish notation, which gives two operands followed by an operator) and a working memory control task. All tasks required the build-up of hierarchical structures at the first- and second-level, resulting in a similar computational hierarchy across language and mathematics, as well as in a working memory control task. Using a novel method that estimates the difference in the integration cost for conditions of different trial durations, we found an anterior-to-posterior functional organization in the prefrontal cortex, according to the level of hierarchy. Common to all domains, the ventral premotor cortex (PMv) supports first-level hierarchy building, while the dorsal pars opercularis (POd) subserves second-level hierarchy building, with lower activation for language compared with the other two tasks. These results suggest that the POd and the PMv support domain-general mechanisms for hierarchical structure building, with the POd being uniquely efficient for language.

  10. A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y-Tc and Pt.

    Science.gov (United States)

    Batista, Krys E A; Piotrowski, Maurício J; Chaves, Anderson S; Da Silva, Juarez L F

    2016-02-07

    Several studies have found that the Pt55 nanocluster adopts a distorted reduced core structure, DRC55, in which there are 8-11 atoms in the core and 47-44 atoms in the surface, instead of the compact and high-symmetry icosahedron structure, ICO55, with 13 and 42 atoms in the core and surface, respectively. The DRC structure has also been obtained as the putative global minimum configuration (GMC) for the Zn55 (3d), Cd55 (4d), and Au55 (5d) systems. Thus, the DRC55 structure has been reported only for systems with a large occupation of the d-states, where the effects of the occupation of the valence anti-bonding d-states might play an important role. Can we observe the DRC structure for 55-atom transition-metal systems with non-occupation of the anti-bonding d-states? To address this question, we performed a theoretical investigation of the Y 55, Zr55, Nb55, Mo55, Tc55, and Pt55 nanoclusters, employing density functional theory calculations. For the putative GMCs, we found that the Y 55 adopts the ICO55 structure, while Nb55 and Mo55 adopt a bulk-like fragment based on the hexagonal close-packed structure and Tc55 adopts a face-centered cubic fragment; however, Zr55 adopts a DRC55 structure, like Zn55, Cd55, Pt55, and Au55. Thus we can conclude that the preference for DRC55 structure is not related to the occupation of the anti-bonding d-states, but to a different effect, in fact, a combination of structural and electronic effects. Furthermore, we obtained that the binding energy per atom follows the occupation of the bonding and anti-bonding model, i.e., the stability of the studied systems increases from Y to Tc with a small oscillation for Mo, which also explains the equilibrium bond lengths. We obtained a larger magnetic moment for Y 55 (31 μB) which can be explained by the localization of the d-states in Y at nanoscale, which is not observed for the remaining systems (0-1 μB).

  11. A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y–Tc and Pt

    Energy Technology Data Exchange (ETDEWEB)

    Batista, Krys E. A.; Piotrowski, Maurício J., E-mail: mauriciomjp@gmail.com [Department of Physics, Federal University of Pelotas, P.O. Box 354, 96010 − 900, Pelotas, RS (Brazil); Chaves, Anderson S.; Da Silva, Juarez L. F., E-mail: juarez-dasilva@iqsc.usp.br [São Carlos Institute of Chemistry, University of São Paulo, P.O. Box 780, 13560 − 970, São Carlos, SP (Brazil)

    2016-02-07

    Several studies have found that the Pt{sub 55} nanocluster adopts a distorted reduced core structure, DRC{sub 55}, in which there are 8–11 atoms in the core and 47–44 atoms in the surface, instead of the compact and high-symmetry icosahedron structure, ICO{sub 55}, with 13 and 42 atoms in the core and surface, respectively. The DRC structure has also been obtained as the putative global minimum configuration (GMC) for the Zn{sub 55} (3d), Cd{sub 55} (4d), and Au{sub 55} (5d) systems. Thus, the DRC{sub 55} structure has been reported only for systems with a large occupation of the d-states, where the effects of the occupation of the valence anti-bonding d-states might play an important role. Can we observe the DRC structure for 55-atom transition-metal systems with non-occupation of the anti-bonding d-states? To address this question, we performed a theoretical investigation of the Y {sub 55}, Zr{sub 55}, Nb{sub 55}, Mo{sub 55}, Tc{sub 55}, and Pt{sub 55} nanoclusters, employing density functional theory calculations. For the putative GMCs, we found that the Y {sub 55} adopts the ICO{sub 55} structure, while Nb{sub 55} and Mo{sub 55} adopt a bulk-like fragment based on the hexagonal close-packed structure and Tc{sub 55} adopts a face-centered cubic fragment; however, Zr{sub 55} adopts a DRC{sub 55} structure, like Zn{sub 55}, Cd{sub 55}, Pt{sub 55}, and Au{sub 55}. Thus we can conclude that the preference for DRC{sub 55} structure is not related to the occupation of the anti-bonding d-states, but to a different effect, in fact, a combination of structural and electronic effects. Furthermore, we obtained that the binding energy per atom follows the occupation of the bonding and anti-bonding model, i.e., the stability of the studied systems increases from Y to Tc with a small oscillation for Mo, which also explains the equilibrium bond lengths. We obtained a larger magnetic moment for Y {sub 55} (31 μ{sub B}) which can be explained by the localization of the d

  12. Entropy of level-cut random Gaussian structures at different volume fractions.

    Science.gov (United States)

    Marčelja, Stjepan

    2017-10-01

    Cutting random Gaussian fields at a given level can create a variety of morphologically different two- or several-phase structures that have often been used to describe physical systems. The entropy of such structures depends on the covariance function of the generating Gaussian random field, which in turn depends on its spectral density. But the entropy of level-cut structures also depends on the volume fractions of different phases, which is determined by the selection of the cutting level. This dependence has been neglected in earlier work. We evaluate the entropy of several lattice models to show that, even in the cases of strongly coupled systems, the dependence of the entropy of level-cut structures on molar fractions of the constituents scales with the simple ideal noninteracting system formula. In the last section, we discuss the application of the results to binary or ternary fluids and microemulsions.

  13. Entropy of level-cut random Gaussian structures at different volume fractions

    Science.gov (United States)

    Marčelja, Stjepan

    2017-10-01

    Cutting random Gaussian fields at a given level can create a variety of morphologically different two- or several-phase structures that have often been used to describe physical systems. The entropy of such structures depends on the covariance function of the generating Gaussian random field, which in turn depends on its spectral density. But the entropy of level-cut structures also depends on the volume fractions of different phases, which is determined by the selection of the cutting level. This dependence has been neglected in earlier work. We evaluate the entropy of several lattice models to show that, even in the cases of strongly coupled systems, the dependence of the entropy of level-cut structures on molar fractions of the constituents scales with the simple ideal noninteracting system formula. In the last section, we discuss the application of the results to binary or ternary fluids and microemulsions.

  14. Experimental measurement and theoretical modeling of microwave scattering and the structure of the sea surface influencing radar observations from space

    Science.gov (United States)

    Arnold, David; Kong, J. A.

    1992-01-01

    The electromagnetic (EM) bias 'epsilon' is an error present in radar altimetry of the ocean due to the nonuniform reflection from wave troughs and crests. The EM bias is defined as the difference between the mean reflecting surface and the mean sea surface. A knowledge of the EM bias is necessary to permit error reduction in mean sea level measurements by satellite radar altimeters. Direct measurements of the EM bias were made from a Shell Offshore oil production platform in the Gulf of Mexico for a six month period during 1989 and 1990. Measurements of the EM bias were made at 5 and 14 Ghz. During the EM bias experiments by Melville et al., a wire wave gauge was used to obtain the modulation of the high frequency waves by the low frequency waves. It became apparent that the EM bias was primarily caused by the modulation of the short waves. This was reported by Arnold et al. The EM bias is explained using physical optics scattering and an empirical model for the short wave modulation. Measurements of the short wave modulation using a wire wave gauge demonstrated a linear dependence of the normalized bias on the short wave modulation strength, M. The theory accurately predicts this dependence by the relation epsilon = -alphaMH sub 1/3. The wind speed dependence of the normalized bias is explained by the dependence of the short wave modulation strength on the wind speed. While other effects such as long wave tilt and curvature will have an effect on the bias, the primary cause of the bias is shown to be due to the short wave modulation. This report will present a theory using physical optics scattering and an empirical model of the short wave modulation to estimate the EM bias. The estimated EM bias will be compared to measurements at C and Ku bands.

  15. Molecular structure of tetraaqua adenosine 5'-triphosphate aluminium(III) complex: A study involving Raman spectroscopy, theoretical DFT and potentiometry

    Science.gov (United States)

    Tenório, Thaís; Silva, Andréa M.; Ramos, Joanna Maria; Buarque, Camilla D.; Felcman, Judith

    2013-03-01

    The Alzheimer's disease is one of the most common neurodegenerative diseases that affect elderly population, due to the formation of β-amyloid protein aggregate and several symptoms, especially progressive cognitive decline. The result is a decrease in capture of glucose by cells leading to obliteration, meddling in the Krebs cycle, the principal biochemical route to the energy production leading to a decline in the levels of adenosine 5'-triphosphate. Aluminium(III) is connected to Alzheimer's and its ion provides raise fluidity of the plasma membrane, decrease cell viability and aggregation of amyloid plaques. Studies reveal that AlATP complex promotes the formation of reactive fibrils of β-amyloid protein and independent amyloidogenic peptides, suggesting the action of the complex as a chaperone in the role pathogenic process. In this research, one of complexes formed by Al(III) and adenosine 5'-triphosphate in aqueous solution is analyzed by potentiometry, Raman spectroscopy and ab initio calculations. The value of the log KAlATP found was 9.21 ± 0.01 and adenosine 5'-triphosphate should act as a bidentate ligand in the complex. Raman spectroscopy and potentiometry indicate that donor atoms are the oxygen of the phosphate β and the oxygen of the phosphate γ, the terminal phosphates. Computational calculations using Density Functional Theory, with hybrid functions B3LYP and 6-311++G(d,p) basis set regarding water solvent effects, have confirmed the results. Frontier molecular orbitals, electrostatic potential contour surface, electrostatic potential mapped and Mulliken charges of the title molecule were also investigated.

  16. Influence of the structure and content of physical training tourists-conductors 12–13 years on the level of physical fitness

    Directory of Open Access Journals (Sweden)

    Olena Horbonos-Andronova

    2015-12-01

    Full Text Available Purpose: to determine the effect of the structure and content of physical training tourists-conductors 12–13 years on the level of physical fitness. Results: significant differences in the level of development of basic motor qualities tourists conductors between the experimental and control groups. Material and Methods: the used theoretical analysis and synthesis of the literature, teacher testing, methods of mathematical statistics. The study involved 90 people, 64 of them – men and 26 – women. Conclusions: determined that the overall level of physical qualities tourists conductors is low; no single structure building training process of preparation tourists conductors 12–13 years; no innovative technologies; narrow range of physical training of athletes. Established that additional means of physical training significantly affect the level of physical qualities tourists conductors 12–13 years at a stage of previous base preparation

  17. A novel method for a multi-level hierarchical composite with brick-and-mortar structure.

    Science.gov (United States)

    Brandt, Kristina; Wolff, Michael F H; Salikov, Vitalij; Heinrich, Stefan; Schneider, Gerold A

    2013-01-01

    The fascination for hierarchically structured hard tissues such as enamel or nacre arises from their unique structure-properties-relationship. During the last decades this numerously motivated the synthesis of composites, mimicking the brick-and-mortar structure of nacre. However, there is still a lack in synthetic engineering materials displaying a true hierarchical structure. Here, we present a novel multi-step processing route for anisotropic 2-level hierarchical composites by combining different coating techniques on different length scales. It comprises polymer-encapsulated ceramic particles as building blocks for the first level, followed by spouted bed spray granulation for a second level, and finally directional hot pressing to anisotropically consolidate the composite. The microstructure achieved reveals a brick-and-mortar hierarchical structure with distinct, however not yet optimized mechanical properties on each level. It opens up a completely new processing route for the synthesis of multi-level hierarchically structured composites, giving prospects to multi-functional structure-properties relationships.

  18. A novel method for a multi-level hierarchical composite with brick-and-mortar structure

    Science.gov (United States)

    Brandt, Kristina; Wolff, Michael F. H.; Salikov, Vitalij; Heinrich, Stefan; Schneider, Gerold A.

    2013-07-01

    The fascination for hierarchically structured hard tissues such as enamel or nacre arises from their unique structure-properties-relationship. During the last decades this numerously motivated the synthesis of composites, mimicking the brick-and-mortar structure of nacre. However, there is still a lack in synthetic engineering materials displaying a true hierarchical structure. Here, we present a novel multi-step processing route for anisotropic 2-level hierarchical composites by combining different coating techniques on different length scales. It comprises polymer-encapsulated ceramic particles as building blocks for the first level, followed by spouted bed spray granulation for a second level, and finally directional hot pressing to anisotropically consolidate the composite. The microstructure achieved reveals a brick-and-mortar hierarchical structure with distinct, however not yet optimized mechanical properties on each level. It opens up a completely new processing route for the synthesis of multi-level hierarchically structured composites, giving prospects to multi-functional structure-properties relationships.

  19. Deformation analysis and prediction of bank protection structure with river level fluctuations

    Science.gov (United States)

    Hu, Rui; Xing, Yixuan

    2017-04-01

    Bank structure is an important barrier to maintain the safety of the embankment. The deformation of bank protection structure is not only affected by soil pressure caused by the excavation of the riverway, but also by the water pressure caused river water level fluctuations. Thus, it is necessary to establish a coupled soil-water model to analyze the deformation of bank structure. Based on Druck-Prager failure criteria and groundwater seepage theory, a numerical model of bank protection structure with consideration of the pore water pressure of soil mass is established. According to the measured river level data with seasonal fluctuating, numerical analysis of the deformation of bank protection structure is implemented. The simulation results show that the river water level fluctuation has clear influence on the maximum lateral displacement of the pile. Meanwhile, the distribution of plastic zone is related to the depth of groundwater level. Finally, according to the river water level data of the recent ten years, we analyze the deformation of the bank structure under extreme river level. The result shows that, compared with the scenario of extreme high river level, the horizontal displacement of bank protection structure is larger (up to 65mm) under extreme low river level, which is a potential risk to the embankment. Reference Schweiger H F. On the use of drucker-prager failure criteria for earth pressure problems[J]. Computers and Geotechnics, 1994, 16(3): 223-246. DING Yong-chun,CHENG Ze-kun. Numerical study on performance of waterfront excavation[J]. Chinese Journal of Geotechnical Engineering,2013,35(2):515-521. Wu L M, Wang Z Q. Three gorges reservoir water level fluctuation influents on the stability of the slope[J]. Advanced Materials Research. Trans Tech Publications, 2013, 739: 283-286.

  20. From hierarchies to levels : new solutions for games with hierarchical structure

    NARCIS (Netherlands)

    Álvarez-Mozos, M.; van den Brink, R.; van der Laan, G.; Tejada, O.

    2017-01-01

    Recently, applications of cooperative game theory to economic allocation problems have gained popularity. In many of these problems, players are organized according to either a hierarchical structure or a levels structure that restrict the players’ possibilities to cooperate. In this paper, we

  1. MemPick : High-level data structure detection in C/C++ binaries

    NARCIS (Netherlands)

    Haller, Istvan; Slowinska, Asia; Bos, Herbert

    2013-01-01

    Many existing techniques for reversing data structures in C/C++ binaries are limited to low-level programming constructs, such as individual variables or structs. Unfortunately, without detailed information about a program's pointer structures, forensics and reverse engineering are exceedingly hard.

  2. A Systematic Approach for Identifying Level-1 Error Covariance Structures in Latent Growth Modeling

    Science.gov (United States)

    Ding, Cherng G.; Jane, Ten-Der; Wu, Chiu-Hui; Lin, Hang-Rung; Shen, Chih-Kang

    2017-01-01

    It has been pointed out in the literature that misspecification of the level-1 error covariance structure in latent growth modeling (LGM) has detrimental impacts on the inferences about growth parameters. Since correct covariance structure is difficult to specify by theory, the identification needs to rely on a specification search, which,…

  3. An Optimized, Grid Independent, Narrow Band Data Structure for High Resolution Level Sets

    DEFF Research Database (Denmark)

    Nielsen, Michael Bang; Museth, Ken

    2004-01-01

    enforced by the convex boundaries of an underlying cartesian computational grid. Here we present a novel very memory efficient narrow band data structure, dubbed the Sparse Grid, that enables the representation of grid independent high resolution level sets. The key features our new data structure are...

  4. GAT: a graph-theoretical analysis toolbox for analyzing between-group differences in large-scale structural and functional brain networks.

    Science.gov (United States)

    Hosseini, S M Hadi; Hoeft, Fumiko; Kesler, Shelli R

    2012-01-01

    In recent years, graph theoretical analyses of neuroimaging data have increased our understanding of the organization of large-scale structural and functional brain networks. However, tools for pipeline application of graph theory for analyzing topology of brain networks is still lacking. In this report, we describe the development of a graph-analysis toolbox (GAT) that facilitates analysis and comparison of structural and functional network brain networks. GAT provides a graphical user interface (GUI) that facilitates construction and analysis of brain networks, comparison of regional and global topological properties between networks, analysis of network hub and modules, and analysis of resilience of the networks to random failure and targeted attacks. Area under a curve (AUC) and functional data analyses (FDA), in conjunction with permutation testing, is employed for testing the differences in network topologies; analyses that are less sensitive to the thresholding process. We demonstrated the capabilities of GAT by investigating the differences in the organization of regional gray-matter correlation networks in survivors of acute lymphoblastic leukemia (ALL) and healthy matched Controls (CON). The results revealed an alteration in small-world characteristics of the brain networks in the ALL survivors; an observation that confirm our hypothesis suggesting widespread neurobiological injury in ALL survivors. Along with demonstration of the capabilities of the GAT, this is the first report of altered large-scale structural brain networks in ALL survivors.

  5. GAT: a graph-theoretical analysis toolbox for analyzing between-group differences in large-scale structural and functional brain networks.

    Directory of Open Access Journals (Sweden)

    S M Hadi Hosseini

    Full Text Available In recent years, graph theoretical analyses of neuroimaging data have increased our understanding of the organization of large-scale structural and functional brain networks. However, tools for pipeline application of graph theory for analyzing topology of brain networks is still lacking. In this report, we describe the development of a graph-analysis toolbox (GAT that facilitates analysis and comparison of structural and functional network brain networks. GAT provides a graphical user interface (GUI that facilitates construction and analysis of brain networks, comparison of regional and global topological properties between networks, analysis of network hub and modules, and analysis of resilience of the networks to random failure and targeted attacks. Area under a curve (AUC and functional data analyses (FDA, in conjunction with permutation testing, is employed for testing the differences in network topologies; analyses that are less sensitive to the thresholding process. We demonstrated the capabilities of GAT by investigating the differences in the organization of regional gray-matter correlation networks in survivors of acute lymphoblastic leukemia (ALL and healthy matched Controls (CON. The results revealed an alteration in small-world characteristics of the brain networks in the ALL survivors; an observation that confirm our hypothesis suggesting widespread neurobiological injury in ALL survivors. Along with demonstration of the capabilities of the GAT, this is the first report of altered large-scale structural brain networks in ALL survivors.

  6. Influence of the structure and content of physical training tourists-conductors 12–13 years on the level of physical fitness

    OpenAIRE

    Olena Horbonos-Andronova

    2015-01-01

    Purpose: to determine the effect of the structure and content of physical training tourists-conductors 12–13 years on the level of physical fitness. Results: significant differences in the level of development of basic motor qualities tourists conductors between the experimental and control groups. Material and Methods: the used theoretical analysis and synthesis of the literature, teacher testing, methods of mathematical statistics. The study involved 90 people, 64 of them – men and 26 – wom...

  7. Structural ambidexterity in NPD processes; A firm-level assessment of the impact of differentiated structures on innovation performance

    NARCIS (Netherlands)

    de Visser, Matthias; de Weerd-Nederhof, Petronella C.; Faems, D.L.M.; Song, Michael; Song, Michael; van Looy, Bart; van Looy, Bart; Visscher, Klaasjan

    2010-01-01

    Based on a survey study of 155 U.S. firms, we conducted a firm-level assessment of the impact of different kinds of structures (i.e., functional versus cross-functional) in different kinds of new product development (NPD) processes (i.e., incremental versus radical) on different kinds of firm

  8. Partial Safety Factors and Target Reliability Level in Danish Structural Codes

    DEFF Research Database (Denmark)

    Sørensen, John Dalsgaard; Hansen, J. O.; Nielsen, T. A.

    2001-01-01

    The partial safety factors in the newly revised Danish structural codes have been derived using a reliability-based calibration. The calibrated partial safety factors result in the same average reliability level as in the previous codes, but a much more uniform reliability level has been obtained....... The paper describes the code format, the stochastic models and the resulting optimised partial safety factors....

  9. 206Pb level structure from 206Pb(n,n'γ) measurements

    International Nuclear Information System (INIS)

    Dickens, J.K.

    1982-03-01

    A study of gamma-ray data produced by neutron inelastic scattering from a lead sample enriched in the isotope 206 Pb has resulted in placements, or tentative placements, of 146 gamma rays as transitions among 112 known or postulated levels of the 206 Pb level structure

  10. Investigating the Relationships among Stressors, Stress Level, and Mental Symptoms for Infertile Patients: A Structural Equation Modeling Approach.

    Directory of Open Access Journals (Sweden)

    Jong-Yi Wang

    Full Text Available Patients with infertility are a high risk group in depression and anxiety. However, an existing theoretically and empirically validated model of stressors, stress, and mental symptoms specific for infertile patients is still a void. This study aimed to determine the related factors and their relational structures that affect the level of depressive and anxiety symptoms among infertile patients.A cross-sectional sample of 400 infertility outpatients seeking reproduction treatments in three teaching hospitals across Taiwan participated in the structured questionnaire survey in 2011. The hypothesized model comprising 10 latent variables was tested by Structural Equation Modeling using AMOS 17.Goodness-of-fit indexes, including χ2/DF = 1.871, PGFI = 0.746, PNFI = 0.764, and others, confirmed the modified model fit the data well. Marital stressor, importance of children, guilt-and-blame, and social stressor showed a direct effect on perceived stress. Instead of being a factor of stress, social support was directly and positively related to self-esteem. Perceived stress and self-esteem were the two major mediators for the relationships between stressors and mental symptoms. Increase in social support and self-esteem led to decrease in mental symptoms among the infertile patients.The relational structures were identified and named as the Stressors Stress Symptoms Model, clinically applied to predict anxiety and depression from various stressors. Assessing sources and level of infertility-related stress and implementing culturally-sensitive counseling with an emphasis on positive personal value may assist in preventing the severity of depression and anxiety.

  11. Investigating the Relationships among Stressors, Stress Level, and Mental Symptoms for Infertile Patients: A Structural Equation Modeling Approach.

    Science.gov (United States)

    Wang, Jong-Yi; Li, Yi-Shan; Chen, Jen-De; Liang, Wen-Miin; Yang, Tung-Chuan; Lee, Young-Chang; Wang, Chia-Woei

    2015-01-01

    Patients with infertility are a high risk group in depression and anxiety. However, an existing theoretically and empirically validated model of stressors, stress, and mental symptoms specific for infertile patients is still a void. This study aimed to determine the related factors and their relational structures that affect the level of depressive and anxiety symptoms among infertile patients. A cross-sectional sample of 400 infertility outpatients seeking reproduction treatments in three teaching hospitals across Taiwan participated in the structured questionnaire survey in 2011. The hypothesized model comprising 10 latent variables was tested by Structural Equation Modeling using AMOS 17. Goodness-of-fit indexes, including χ2/DF = 1.871, PGFI = 0.746, PNFI = 0.764, and others, confirmed the modified model fit the data well. Marital stressor, importance of children, guilt-and-blame, and social stressor showed a direct effect on perceived stress. Instead of being a factor of stress, social support was directly and positively related to self-esteem. Perceived stress and self-esteem were the two major mediators for the relationships between stressors and mental symptoms. Increase in social support and self-esteem led to decrease in mental symptoms among the infertile patients. The relational structures were identified and named as the Stressors Stress Symptoms Model, clinically applied to predict anxiety and depression from various stressors. Assessing sources and level of infertility-related stress and implementing culturally-sensitive counseling with an emphasis on positive personal value may assist in preventing the severity of depression and anxiety.

  12. Panel Data with Cross-Sectional Dependence Characterized by a Multi-Level Factor Structure

    DEFF Research Database (Denmark)

    Rodríguez-Caballero, Carlos Vladimir

    A panel data model with a multi-level cross-sectional dependence is proposed. The factor structure is driven by top-level common factors as well as non-pervasive factors. I propose a simple method to filter out the full factor structure that overcomes limitations in standard procedures which may...... mix up both levels of unobservable factors and may hamper the identification of the model. The model covers both stationary and non-stationary cases and takes into account other relevant features that make the model well suited to the analysis of many types of time series frequently addressed...

  13. The Syndemic of Opioid Misuse, Overdose, HCV, and HIV: Structural-Level Causes and Interventions.

    Science.gov (United States)

    Perlman, David C; Jordan, Ashly E

    2018-04-01

    This article reviews the case for recognizing (1) the epidemics of opioid misuse, overdose, hepatitis C virus, and HIV as a syndemic and (2) the importance of examining and addressing structural factors in responses to this syndemic. We focus on the current syndemic in the US, but also consider data from other locations to highlight the issues existing and arising in various contexts. Advances in multi-level theory and statistical methods allow sound ecologic and multi-level analyses of the impact of structural factors on the syndemic. Studies of opioid misuse, overdoses, hepatitis C virus, and HIV demonstrate that area-level access to healthcare, medication-assisted treatment of opioid use disorders, sterile injection equipment, and overdose prevention with naloxone, as well as factors such as opioid marketing, income inequality, intensity of policing activities, and health care policies, are related to the prevalence of substance misuse, overdoses, infection risk, and morbidity. Structural variables can predict area-level vulnerability to the syndemic. The implementation of combined prevention and treatment interventions can control and reverse components of the syndemic. Recognizing and monitoring potent structural factors can facilitate the identification of areas at risk of vulnerability to the syndemic. Further, many structural factors are modifiable through intervention and policy to reduce structural vulnerability and create health-enabling environments. Evidence supports the immediate implementation of broader HCV and HIV testing and substance use screening, medication-assisted treatment, needle/syringe exchange programs, naloxone programs, increased population-level implementation of HCV treatment, and further attention to structural-level factors predicting, and contributing to, area-level vulnerability, such as degrees of opioid marketing, distribution, and prescribing.

  14. Theoretical study of charge trapping levels in silicon nitride using the LDA-1/2 self-energy correction scheme for excited states

    International Nuclear Information System (INIS)

    Patrocinio, Weslley S.; Ribeiro, Mauro; Fonseca, Leonardo R.C.

    2012-01-01

    Silicon nitride, with a permittivity mid-way between SiO 2 and common high-k materials such as HfO 2 , is widely used in microelectronics as an insulating layer on top of oxides where it serves as an impurity barrier with the positive side effect of increasing the dielectric constant of the insulator when it is SiO 2 . It is also employed as charge storage in nonvolatile memory devices thanks to its high concentration of charge traps. However, in the case of memories, it is still unclear which defects are responsible for charge trapping and what is the impact of defect concentration on the structural and electronic properties of SiN x . Indeed, for the amorphous phase the band gap was measured in the range 5.1–5.5 eV, with long tails in the density of states penetrating the gap region. It is still not clear which defects are responsible for the tails. On the other hand, the K-center defects have been associated with charge trapping, though its origin is assigned to one Si back bond. To investigate the contribution of defect states to the band edge tails and band gap states, we adopted the β phase of stoichiometric silicon nitride (β-Si 3 N 4 ) as our model material and calculated its electronic properties employing ab initio DFT/LDA simulations with self-energy correction to improve the location of defect states in the SiN x band gap through the correction of the band gap underestimation typical of DFT/LDA. We considered some important defects in SiN x , as the Si anti-site and the N vacancy with H saturation, in two defect concentrations. The location of our calculated defect levels in the band gap correlates well with the available experimental data, offering a structural explanation to the measured band edge tails and charge trapping characteristics.

  15. Theoretical and experimental studies of the current–voltage and capacitance–voltage of HEMT structures and field-effect transistors

    Energy Technology Data Exchange (ETDEWEB)

    Tarasova, E. A.; Obolenskaya, E. S., E-mail: obolensk@rf.unn.ru; Hananova, A. V.; Obolensky, S. V. [Lobachevsky State University of Nizhny Novgorod (NNSU) (Russian Federation); Zemliakov, V. E.; Egorkin, V. I. [National Research University of Electronic Technology (MIET) (Russian Federation); Nezhenzev, A. V. [Lobachevsky State University of Nizhny Novgorod (NNSU) (Russian Federation); Saharov, A. V.; Zazul’nokov, A. F.; Lundin, V. V.; Zavarin, E. E. [Russian Academy of Sciences, Ioffe Physical–Technical Institute (Russian Federation); Medvedev, G. V. [JSC RPE Salut (Russian Federation)

    2016-12-15

    The sensitivity of classical n{sup +}/n{sup –} GaAs and AlGaN/GaN structures with a 2D electron gas (HEMT) and field-effect transistors based on these structures to γ-neutron exposure is studied. The levels of their radiation hardness were determined. A method for experimental study of the structures on the basis of a differential analysis of their current–voltage characteristics is developed. This method makes it possible to determine the structure of the layers in which radiation-induced defects accumulate. A procedure taking into account changes in the plate area of the experimentally measured barrier-contact capacitance associated with the emergence of clusters of radiation-induced defects that form dielectric inclusions in the 2D-electron-gas layer is presented for the first time.

  16. Hyperfine structure of the odd parity level system in the terbium atom

    International Nuclear Information System (INIS)

    Stefanska, D; Furmann, B

    2017-01-01

    Within this work new experimental results concerning the hyperfine structure ( hfs ) in the terbium atom are presented, concerning the odd parity levels system, hitherto only scarcely investigated (apart from the ground term). hfs constants A and B for 113 levels were determined for the first time, and for another 16 levels, which already occurred in our earlier works, supplementary results were obtained; additionally, our earlier results for 93 levels were compiled. The hfs of the odd parity levels was investigated using the method of laser induced fluorescence in a hollow cathode discharge. The hfs of 165 spectral lines, where the levels in question were involved as the upper levels, was recorded. Literature values of hfs constants of the even-parity lower levels (including our own earlier results) greatly facilitated the present data evaluation. (paper)

  17. 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

  18. Structure and magnetic properties of the Al1-xGaxFeO3 family of oxides: A combined experimental and theoretical study

    International Nuclear Information System (INIS)

    Saha, Rana; Shireen, Ajmala; Bera, A.K.; Shirodkar, Sharmila N.; Sundarayya, Y.; Kalarikkal, Nandakumar; Yusuf, S.M.; Waghmare, Umesh V.; Sundaresan, A.; Rao, C.N.R

    2011-01-01

    Magnetic properties of the Al 1-x Ga x FeO 3 family of oxides crystallizing in a non-centrosymmetric space group have been investigated in detail along with structural aspects by employing X-ray and neutron diffraction, Moessbauer spectroscopy and other techniques. The study has revealed the occurrence of several interesting features related to unit cell parameters, site disorder and ionic size. Using first-principles density functional theory based calculations, we have attempted to understand how magnetic ordering and related properties in these oxides depend sensitively on disorder at the cation site. The origin and tendency of cations to disorder and the associated properties are traced to the local structure and ionic sizes. -- Graphical abstract: We have studied both experimentally and theoretically the important role of disorder at the cation site on magnetic and related properties of the Al 1-x Ga x FeO 3 family of oxides crystallizing in a non-centrosymmetric space group. Display Omitted Research highlights: → Interesting observations on cation site disorder, cell parameters and ionic size. → Cation site disorder explains magnetic ordering. → Demonstrates the importance of the A-site cations.

  19. Single crystal structures and theoretical calculations of uranium endohedral metallofullerenes (U@C2n , 2n = 74, 82) show cage isomer dependent oxidation states for U.

    Science.gov (United States)

    Cai, Wenting; Morales-Martínez, Roser; Zhang, Xingxing; Najera, Daniel; Romero, Elkin L; Metta-Magaña, Alejandro; Rodríguez-Fortea, Antonio; Fortier, Skye; Chen, Ning; Poblet, Josep M; Echegoyen, Luis

    2017-08-01

    Charge transfer is a general phenomenon observed for all endohedral mono-metallofullerenes. Since the detection of the first endohedral metallofullerene (EMF), La@C 82 , in 1991, it has always been observed that the oxidation state of a given encapsulated metal is always the same, regardless of the cage size. No crystallographic data exist for any early actinide endohedrals and little is known about the oxidation states for the few compounds that have been reported. Here we report the X-ray structures of three uranium metallofullerenes, U@ D 3h -C 74 , U@ C 2 (5)-C 82 and U@ C 2v (9)-C 82 , and provide theoretical evidence for cage isomer dependent charge transfer states for U. Results from DFT calculations show that U@ D 3h -C 74 and U@ C 2 (5)-C 82 have tetravalent electronic configurations corresponding to U 4+ @ D 3h -C 74 4- and U 4+ @ C 2 (5)-C 82 4- . Surprisingly, the isomeric U@ C 2v (9)-C 82 has a trivalent electronic configuration corresponding to U 3+ @ C 2v (9)-C 82 3- . These are the first X-ray crystallographic structures of uranium EMFs and this is first observation of metal oxidation state dependence on carbon cage isomerism for mono-EMFs.

  20. Matrix-isolation FTIR, theoretical structural analysis and reactivity of amino-saccharins: N-(1,1-dioxo-1,2-benzisothiazol-3-yl)- N-methyl amine and - N,N-dimethyl amine

    Science.gov (United States)

    Almeida, R.; Gómez-Zavaglia, A.; Kaczor, A.; Ismael, A.; Cristiano, M. L. S.; Fausto, R.

    2009-12-01

    In this work, two novel amino-substituted derivatives of saccharin, N-(1,1-dioxo-1,2-benzisothiazol-3-yl)- N-methyl amine (MBAD) and N-(1,1-dioxo-1,2-benzisothiazol-3-yl)- N, N-dimethyl amine (DMBAD), were synthesized and characterized, and their molecular structure and vibrational properties were investigated by matrix-isolation FTIR spectroscopy and theoretical calculations undertaken using different levels of approximation. The calculations predicted the existence of two conformers of MBAD. The lowest energy form was predicted to be considerably more stable than the second conformer (Δ E > ca. 20 kJ mol -1) and was the sole form contributing to the infrared spectrum of the compound isolated in solid xenon. Both conformers have planar amine moieties. In the case of DMBAD, only one doubly-degenerated-by-symmetry conformer exists, with the amine nitrogen atom considerably pyramidalized. The effect of the electron-withdrawing saccharyl ring on the C-N bond lengths is discussed. The different structural preferences around the amine nitrogen atom in the two molecules were explained in terms of repulsive interactions involving the additional methyl group of DMBAD. Observed structural features are correlated with the reactivity exhibited by the two compounds towards nucleophiles. The experimentally obtained spectra of the matrix-isolated monomers of MBAD and DMBAD were fully assigned by comparison with the corresponding calculated spectra.