WorldWideScience

Sample records for theoretical level structure

  1. 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

  2. Reaction cross-section calculations using new experimental and theoretical level structure data for deformed nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Hoff, R.W.; Gardner, D.G.; Gardner, M.A.

    1985-05-01

    A technique for modeling level structures of odd-odd nuclei has been used to construct sets of discrete states with energies in the range 0 to 1.5 MeV for several nuclei in the rare-earth and actinide regions. The accuracy of the modeling technique was determined by comparison with experimental data. Examination was made of what effect the use of these new, more complete sets of discrete states has on the calculation of level densities, total reaction cross sections, and isomer ratios. 9 refs.

  3. Occupation Structure and Career Choice vs Education Development and Training Level: A Presentation of Theoretical Approaches

    Science.gov (United States)

    Pafili, Efrosini; Mylonakis, John

    2011-01-01

    The employment of individuals, in all societies and all times, was the focal point of social structures. The economic theory provides the ability to understand the economic laws that are running in a society and gives us much knowledge how to significantly alter the economic structure of society or to bring about the desired changes. There is a…

  4. Structure and content of fencers’ theoretical training

    Directory of Open Access Journals (Sweden)

    Briskin Y.A.

    2013-08-01

    Full Text Available The structure and content of the theoretical training in the system of long-term improvement of athletes fencers is identified. Found that the theoretical training athletes selected 1.2-2.0% (initial training, 1,9-2,3% (preliminary stage of basic training, 2.1% (stage specialized basic training, 1, 8% (preparation stage for the highest achievements of the total training load in the annual cycle of training. It is established that there is a wrong approach to the planning of educational material on theoretical training. Under it, information material (by category and blocks presented based on the total phase, rather than individual grade levels. Recommended compensation direction of the individual components of theoretical training athletes: refining the means and methods of theoretical training, structuring of information, implementation of control theoretical training.

  5. 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 ...

  6. 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 ...

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

    Indian Academy of Sciences (India)

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

  8. Theoretical investigation on crystal structure, detonation ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 4. Theoretical investigation on crystal structure, detonation ... The bond dissociation energies and bond orders for the weakest bonds were analysed to investigate the thermal stability of the title compound. The detonation and pressure were evaluated by ...

  9. Theoretical nuclear structure. Progress report for 1997

    Energy Technology Data Exchange (ETDEWEB)

    Nazarewicz, W.; Strayer, M.R.

    1997-12-31

    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.

  10. 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.

  11. Theoretical molecular structure, vibrational frequencies and NMR ...

    African Journals Online (AJOL)

    Theoretical results have been successfully compared with available experimental data in the literature. Regarding the calculations, 2mpe-4bb prefers enol-imine form and DFT method is superior to HF approach except for predicting bond lengths. KEY WORDS: Schiff bases, Normal mode frequencies, HF, DFT, NMR. Bull.

  12. 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.

  13. 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...

  14. Theoretical investigation on structural evolution, energetic stability ...

    Indian Academy of Sciences (India)

    chemical hardness of AunCd (n=1–12) clusters based on the framework of the density functional theory using relativistic all-electron methods. Low-lying energy structures include two-dimensional and three-dimensional geometries. Especially, all the lowest-energy structures of AunCd (n=1−12) clusters are inclined to be ...

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

    Indian Academy of Sciences (India)

    phenanthroline) has been synthesized and characterized by elemental analysis, infrared spectroscopy, ultraviolet-visible spectroscopy, X-ray single crystal analysis and fluorescent analysis. Its crystal structure is monoclinic with space group 2/ and ...

  16. CHEMICAL STRUCTURES AND THEORETICAL MODELS OF ...

    African Journals Online (AJOL)

    Preferred Customer

    ABSTRACT. To better understand the chemistry involved in the lean-fuel combustion, the chemical structure ..... Neither methanol nor acrolein could be detected, even in the leanest flame. These species should be analysed on the first gas chromatograph with detection limit estimated to 100 ppm, so that it can be concluded ...

  17. Structural stability and theoretical strength of Cu crystal under equal ...

    Indian Academy of Sciences (India)

    and slips spontaneously to a stress-free metastable BCT phase by consuming internal en- ergy. The stable region ranges from −15.131 GPa to 2.803 GPa in the theoretical strength or from −5.801% to 4.972% in the strain respectively. Keywords. Structural stability; theoretical strength; equal biaxial loading; modified an-.

  18. [Organizational structure and the hospital nursing service: theoretical aspects].

    Science.gov (United States)

    Spagnol, Carla Aparecida; Fernandes, Marcia Simoni

    2004-08-01

    This work aims at approaching some theoretical aspects related to organizational structure, focussing on the structure of the nursing service in the majority of hospitals. We found, through a literature, that some hospitals are adopting new management practices, changing rigid hierarchical structures to flexible and well coordinated ones. In this context of organizational changes, nursing needs to discuss its classical organizational structure and management still based on taylorist principles in order to fulfill actual demands and needs of clients and workers.

  19. Theoretical Borderlands: Using Multiple Theoretical Perspectives to Challenge Inequitable Power Structures in Student Development Theory

    Science.gov (United States)

    Abes, Elisa S.

    2009-01-01

    This article is an exploration of possibilities and methodological considerations for using multiple theoretical perspectives in research that challenges inequitable power structures in student development theory. Specifically, I explore methodological considerations when partnering queer theory and constructivism in research on lesbian identity…

  20. A Theoretical Structure of High School Concert Band Performance

    Science.gov (United States)

    Bergee, Martin J.

    2015-01-01

    This study used exploratory (EFA) and confirmatory factor analysis (CFA) to verify a theoretical structure for high school concert band performance and to test that structure for viability, generality, and invariance. A total of 101 university students enrolled in two different bands rated two high school band performances (a "first"…

  1. Theoretical assessment of image analysis: statistical vs structural approaches

    Science.gov (United States)

    Lei, Tianhu; Udupa, Jayaram K.

    2003-05-01

    Statistical and structural methods are two major approaches commonly used in image analysis and have demonstrated considerable success. The former is based on statistical properties and stochastic models of the image and the latter utilizes geometric and topological models. In this study, Markov random field (MRF) theory/model based image segmentation and Fuzzy Connectedness (FC) theory/Fuzzy connected objeect delineation are chosen as the representatives for these two approaches, respectively. The comparative study is focused on their theoretical foundations and main operative procedures. The MRF is defined on a lattice and the associated neighborhood system and is based on the Markov property. The FC method is defined on a fuzzy digital space and is based on fuzzy relations. Locally, MRF is characterized by potentials of cliques, and FC is described by fuzzy adjacency and affinity relations. Globally, MRF is characterized by Gibbs distribution, and FC is described by fuzzy connectedness. The task of MRF model based image segmentation is toe seek a realization of the embedded MRF through a two-level operation: partitioning and labeling. The task of FC object delineation is to extract a fuzzy object from a given scene, through a two-step operation: recognition and delineation. Theoretical foundations which underly statistical and structural approaches and the principles of the main operative procedures in image segmentation by these two approaches demonstrate more similarities than differences between them. Two approaches can also complement each other, particularly in seed selection, scale formation, affinity and object membership function design for FC and neighbor set selection and clique potential design for MRF.

  2. Theoretical study of electron transport throughout some molecular structures

    Science.gov (United States)

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

    2017-11-01

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

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

    Indian Academy of Sciences (India)

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

  4. Structural stability and theoretical strength of Cu crystal under equal ...

    Indian Academy of Sciences (India)

    Thus, the Cu film becomes unstable and even changes its morphologies which affects the device manufacturing yield and ultimate reliability. The structural stability and theoretical strength of Cu crystal under equal biaxial loading have been investigated by combining the MAEAM with Milstein-modified Born stability criteria.

  5. 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

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

    Science.gov (United States)

    Zhou, Shan-Gui

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

  7. Theoretical implications of complement structure acquisition in Korean.

    Science.gov (United States)

    Kim, Y J

    1989-10-01

    The acquisition of complement phrasal constructions in Korean is examined in spontaneous speech data from two children, who were observed from one and a half to three years of age. In spite of typological differences between English and Korean, both syntactic and semantic characteristics are found to be shared by children acquiring complement constructions in the two languages. However, certain language-specific features of Korean complement structures make it possible to address theoretical points concerning the structure of infinitival complements which cannot be resolved with the acquisition data on English. The error pattern in the acquisition of certain 'subject-equi' verbs in Korean poses problems both for LFG and GB accounts of the constituent structure of infinitival complements and the acquisition of those constructions. On the basis of the Korean data, I propose that base-generated VP complements are acquired first, with semantically motivated reanalysis of previously acquired infinitival complement structures occurring at a later stage.

  8. Computational and theoretical aspects of biomolecular structure and dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Garcia, A.E.; Berendzen, J.; Catasti, P., Chen, X. [and others

    1996-09-01

    This is the final report for a project that sought to evaluate and develop theoretical, and computational bases for designing, performing, and analyzing experimental studies in structural biology. Simulations of large biomolecular systems in solution, hydrophobic interactions, and quantum chemical calculations for large systems have been performed. We have developed a code that implements the Fast Multipole Algorithm (FMA) that scales linearly in the number of particles simulated in a large system. New methods have been developed for the analysis of multidimensional NMR data in order to obtain high resolution atomic structures. These methods have been applied to the study of DNA sequences in the human centromere, sequences linked to genetic diseases, and the dynamics and structure of myoglobin.

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

    Science.gov (United States)

    Jordan, K. D.

    1982-01-01

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

  10. Information-theoretic implications of quantum causal structures.

    Science.gov (United States)

    Chaves, Rafael; Majenz, Christian; Gross, David

    2015-01-06

    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. 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, where a set of few-body quantum systems is distributed among some parties.

  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......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...... 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...

  12. 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.

  13. Regional Economic Policy: Structural Approach and Tools (Theoretical Formulation

    Directory of Open Access Journals (Sweden)

    Oleg Sergeevich Sukharev

    2015-06-01

    Full Text Available The subject matter of the article — the development of the doctrine of “coherent” Regional Development and research of the structural quality of the development of regional systems on the basis of theoretical analysis of institutional factors (parameters that determine the manufacturability of the regional economy. The purpose of the research — to show the possibilities of technological change and shift of economic growth in a particular regional system, with stringent limits for accelerated development, with an emphasis on industrial regions. To this end, formed a number of structural models and analyze the impact of technological factors on the growth parameters of the regional economy, the definition of conditions for the development of the industrial region. Methodology. The correlation and regression analysis are applied, which allows to establish a statistically significant relationship between the relevant parameters, the econometric models are used to demonstrate the possibility of estimating the growth parameters via the control parameters, including the technological factor. The structural aspect of regional economic growth is taken into account by the division of investment on the old and new technologies. Result and scope of the research. Increasing adaptability of the regional economy is possible at the expense of compounding results in the use of (old and the application of new technologies. This principle specifies the algorithm of formation of regional development priorities, provides a choice of strategy of technological development of the regional system. Investing resources only in the field of new technologies can dramatically enhance the disparity of regional economic system, the parameters of diversion of resources and the creation of a new resource will determine the pace of growth in the region. Conclusions. Dynamics of investment into old technology provides a major impact on the rate of economic growth in the

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2006-04-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1996-12-31

    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.

  16. 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.

  17. 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...

  18. 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.

  19. Theoretical Explanation for Success of Deep-Level-Learning Study Tours

    Science.gov (United States)

    Bergsteiner, Harald; Avery, Gayle C.

    2008-01-01

    Study tours can help internationalize curricula and prepare students for global workplaces. We examine benefits of tours providing deep-level learning experiences rather than industrial tourism using five main theoretical frameworks to highlight the diverse learning benefits associated with intensive study tours in particular. Relevant theoretical…

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

    African Journals Online (AJOL)

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

  1. 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 ...

  2. Structure, isomerism, and vibrational assignment of aluminumtrifluoroacetylacetonate. An experimental and theoretical study

    Science.gov (United States)

    Afzali, R.; Vakili, M.; Boluri, E.; Tayyari, S. F.; Nekoei, A.-R.; Hakimi-Tabar, M.; Darugar, V.

    2018-02-01

    An interpretation of the experimental IR and Raman spectra of Aluminum (III) trifluoroacetylacetonate (Al(TFAA)3) complex, which were synthesized by us, is first reported here. The charge distribution, isomerism, strength of metal‑oxygen binding and vibrational spectral properties for this complex structure were theoretically investigated through population analysis, geometry optimization and harmonic frequency calculations, performed at B3LYP/6-311G* level of theory. In the population analysis, two different approaches reffered to as ;Atoms in molecules (AIM);, and ;Natural Bond Orbital (NBO); were used. According to the calculation resuls, the energy difference between the cis and trans isomers of Al(TFAA)3 is very small and indicates that both isomers coexist in the sample in comparable proportions. Comparison of the calculated frequency and intensity data with the observed IR and Raman spectra of the complex has supported this conclusion. On the other hand, comparison of the structural and vibrational spectral data of Al(TFAA)3, which were experimentally measured and calculated at B3LYP/6-311G* level, with the corresponding data of Aluminum acetylacetonate (Al(AA)3) has revealed the effects of CF3 substitution on the structural and vibrational spectral data associated with the CH3 groups in the complex structure.

  3. Theoretical study of hyperfine structure constants of Ga isotopes

    Science.gov (United States)

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

    2012-11-01

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

  4. 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.

  5. 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.

  6. Group Theoretical Properties and Band Structure of the Lamé Hamiltonian

    CERN Document Server

    Li, H; Iachello, Francesco; Li, Hui; Kusnezov, Dimitri

    2000-01-01

    We study the group theoretical properties of the Lamé equation and its relation to su(1,1) and su(2). We compute the band structure, dispersion relation and transfer matrix and discuss the dynamical symmetry limits.

  7. 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.

  8. A theoretical analysis of secondary structural characteristics of anticancer peptides.

    Science.gov (United States)

    Dennison, Sarah R; Harris, Frederick; Bhatt, Tailap; Singh, Jaipaul; Phoenix, David A

    2010-01-01

    Here, cluster analysis showed that a database of 158 anticancer peptides formed 21 clusters based on net positive charge, hydrophobicity and amphiphilicity. In general, these clusters showed similar median toxicities (P = 0.176) against eukaryotic cell lines and no single combination of these properties was found optimal for efficacy. The database contained 14 peptides, which showed selectivity for tumour cell lines only (ACP(CT)), 123 peptides with general toxicity to eukaryotic cells (ACP(GT)) and 21 inactive peptides (ACP(I)). Hydrophobic arc size analysis showed that there was no significant difference across the datasets although peptides with wide hydrophobic arcs (>270 degrees) appeared to be associated with decreased toxicity. Extended hydrophobic moment plot analysis predicted that over 50% of ACP(CT) and ACP(GT) peptides would be surface active, which led to the suggestion that amphiphilicity is a key driver of the membrane interactions for these peptides but probably plays a role in their efficacy rather than their selectivity. This analysis also predicted that only 14% of ACP(CT) peptides compared to 45% of ACP(GT) peptides were candidates for tilted peptide formation, which led to the suggestion that the absence of this structure may support cancer cell selectivity. However, these analyses predicted that ACP(I) peptides, which possess no anticancer activity, would also form surface active and tilted alpha-helices, clearly showing that other factors are involved in determining the efficacy and selectivity of ACPs.

  9. An Integrated Experimental/Theoretical Study of Structurally Related Poly-Thiophenes Used in Photovoltaic Systems

    Directory of Open Access Journals (Sweden)

    Davide Vanossi

    2016-01-01

    Full Text Available In this work, a series of eight thiophene-based polymers (exploited as “donors” in bulk heterojunction photovoltaics cells, whose structures were designed to be suitably tuned with the electronic characteristics of the [6,6]-Phenyl C61 butyric acid methyl ester (PCBM, is considered,. The electronic properties of the mono-, di-, trimeric oligomers are reckoned (at the Hartree-Fock and DFT level of the theory and compared to experimental spectroscopic and electrochemical results. Indeed, electrochemical and spectroscopic results show a systematic difference whose physical nature is assessed and related to the exciton (electron-hole binding energy ( J e , h . The critical comparison of the experimental and theoretical band gaps, i.e., the HOMO-LUMO energy difference, suggests that electrochemical and DFT values are the most suited to being used in the design of a polythiophene-based p-n junction for photovoltaics.

  10. Characterization of electronic structure and physicochemical properties of antiparasitic nifurtimox analogues: A theoretical study

    Science.gov (United States)

    Soriano-Correa, Catalina; Raya, A.; Esquivel, Rodolfo O.

    American trypanosomiasis, also known as Chagas' disease, is caused by Trypanosoma cruzi (T. cruzi). It is well known that trypanosomes, and particularly T. cruzi, are highly sensitive towards oxidative stress, i.e., to compounds than are able to produce free radicals. Generally, nifurtimox (NFX) and benznidazol are most effective in the acute phase of the disease; therefore, nitroheterocycles constitute good models to design other nitrocompounds with specific biological characteristics. Thus, we have performed an ab initio study at the Hartree-Fock and Density Functional Theory levels of theory of several NFX analogues recently synthesized, to characterize them by obtaining their electronic, structural, and physicochemical properties, which might be linked to the observed antichagasic activity. The antitrypanosomal activity scale previously reported for the NFX analogues studied in this work is in good agreement with our theoretical results, from which we can conclude that the activity seems to be related to the reactivity along with the acidity observed for the most active molecules.

  11. A theoretical concept of low level/low LET radiation carcinogenic risk (LLCR) projection

    Energy Technology Data Exchange (ETDEWEB)

    Filyushkin, I.V. [Laboratory of Theoretical Radiobiology, Moscow (Russian Federation)

    1992-06-01

    Carcinogenic risk to humans resulting from low level/low LET radiation exposure (LLLCR) has not been observed directly because epidemiological observations have not yet provided statistically significant data on risk values. However, these values are of great interest for radiation health science and radiation protection practice under both normal conditions and emergency situations. This report presents a theoretical contribution to the validation of dose and dose rate efficiency factors (DDREF) transforming cocinogenic risk coefficients from those revealed in A-bomb survivors to factors appropriate for the projection of the risk resulting from very low levels of low LET radiation.

  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. Alcohol consumption-related antigay aggression: theoretical considerations for individual- and societal-level interventions.

    Science.gov (United States)

    Parrott, Dominic J; Miller, Cameron A

    2009-01-01

    A substantial literature has identified risk factors for intoxicated aggression and the mechanisms by which these effects are exerted. This theoretical and empirical foundation is a valuable resource for the development of treatment inventions. In contrast, a comparable literature is not available to guide development of clinical interventions for intoxicated antigay aggression. To address this gap in the literature, the present article (1) identifies risk factors and mechanisms pertinent to alcohol consumption-related antigay aggression, (2) advances predictions regarding how alcohol will increase antigay aggression, and (3) reviews societal- and individual-level considerations for intervention based upon these hypotheses.

  14. 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.

  15. 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.

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

    Science.gov (United States)

    Liu, Jianyi; Chen, Weijin; Wang, Biao; Zheng, Yue

    2014-01-01

    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. PMID:28788198

  17. Visualisation and graph-theoretic analysis of a large-scale protein structural interactome

    Directory of Open Access Journals (Sweden)

    Harrington Richard

    2003-10-01

    Full Text Available Abstract Background Large-scale protein interaction maps provide a new, global perspective with which to analyse protein function. PSIMAP, the Protein Structural Interactome Map, is a database of all the structurally observed interactions between superfamilies of protein domains with known three-dimensional structure in the PDB. PSIMAP incorporates both functional and evolutionary information into a single network. Results We present a global analysis of PSIMAP using several distinct network measures relating to centrality, interactivity, fault-tolerance, and taxonomic diversity. We found the following results: Centrality: we show that the center and barycenter of PSIMAP do not coincide, and that the superfamilies forming the barycenter relate to very general functions, while those constituting the center relate to enzymatic activity. Interactivity: we identify the P-loop and immunoglobulin superfamilies as the most highly interactive. We successfully use connectivity and cluster index, which characterise the connectivity of a superfamily's neighbourhood, to discover superfamilies of complex I and II. This is particularly significant as the structure of complex I is not yet solved. Taxonomic diversity: we found that highly interactive superfamilies are in general taxonomically very diverse and are thus amongst the oldest. Fault-tolerance: we found that the network is very robust as for the majority of superfamilies removal from the network will not break up the network. Conclusions Overall, we can single out the P-loop containing nucleotide triphosphate hydrolases superfamily as it is the most highly connected and has the highest taxonomic diversity. In addition, this superfamily has the highest interaction rank, is the barycenter of the network (it has the shortest average path to every other superfamily in the network, and is an articulation vertex, whose removal will disconnect the network. More generally, we conclude that the graph-theoretic

  18. X-ray diffraction and theoretical investigation of the Gedunin crystal structure

    Science.gov (United States)

    Carvalho, Paulo S.; Napolitano, Hamilton B.; Camargo, Ademir J.; Silva, Valter H. C.; Ellena, Javier A.; Rocha, Waldireny C.; Vieira, Paulo C.

    2012-01-01

    The Gedunin compound (C 28H 34O 6) is a natural product extracted from Trichilia pallida that has shown a wide activity. The crystallographic structure shows two conformers in the asymmetric unit, which differ in a rotation of the furan group. To understand this molecular arrangement, the density functional calculations, Molecular Electrostatic Potential (MEP) and thermodynamic function calculation have been performed at the B3LYP/6-311++g(d,p) level. Both conformers were optimized and the agreement with the experimental structure was very good, making possible further theoretical analysis of the structure. The inter-conversion between two conformers depends on the energy barrier. This process is studied in the vacuum and shows two transition states with a low energetic barrier for a potential energy curve scanning rigid around furan group: 4.37 kcal/mol and 16.52 kcal/mol. As the first transition state has a notably lower energetic barrier, the preferred inter-conversion pathway between the conformers involves the first rather than the second transition state. Understanding this transition state in detail led us to perform its optimization, showing an energetic barrier around 3.66 kcal/mol. The negative free energy and low enthalpy confirm that the process is spontaneous and exothermic. The results show that this requirement makes the existence of the two conformers in the asymmetric unit possible. The structure of molecules in the asymmetric unit is better understood when the MEP is used on the interaction between molecules. For Gedunin, both molecules have shown MEP with well-defined regions, and this behavior contributes to the observed link between molecules and for the negative regions complementing positive regions of another molecule.

  19. Theoretical oscillator strengths, transition probabilities, and radiative lifetimes of levels in Pb V

    Energy Technology Data Exchange (ETDEWEB)

    Colón, C., E-mail: cristobal.colon@upm.es [Dpto. Física Aplicada. E.U.I.T. Industrial, Universidad Politécnica de Madrid, Ronda de Valencia 3, 28012 Madrid (Spain); Alonso-Medina, A. [Dpto. Física Aplicada. E.U.I.T. Industrial, Universidad Politécnica de Madrid, Ronda de Valencia 3, 28012 Madrid (Spain); Porcher, P. [Laboratoire de Chimie Appliquée de l’Etat Solide, CNRS-UMR 7574, Paris (France)

    2014-01-15

    Theoretical values of oscillator strengths and transition probabilities for 306 spectral lines arising from the 5d{sup 9}ns(n=7,8,9),5d{sup 9}np(n=6,7),5d{sup 9}6d, and 5d{sup 9} 5f configurations, and radiative lifetimes of 9 levels, of Pb V have been obtained. These values were obtained in intermediate coupling (IC) and using ab initio relativistic Hartree–Fock calculations including core-polarization effects. We use for the IC calculations the standard method of least squares fitting of experimental energy levels by means of computer codes from Cowan. We included in these calculations the 5d{sup 8}6s6p and 5d{sup 8}6s{sup 2} configurations. These calculations have facilitated the identification of the 214.25, 216.79, and 227.66 nm spectral lines of Pb V. In the absence of experimental results of oscillator strengths and transition probabilities, we could not make a direct comparison with our results. However, the Stark broadening parameters calculated from these values are in excellent agreement with experimental widening found in the literature. -- Highlights: •Theoretical values of transition probabilities of Pb V have been obtained. •We use for the IC calculations the standard method of least square. •The parameters calculated from these values are in agreement with the experimental values.

  20. 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

  1. Protein folding, protein structure and the origin of life: Theoretical methods and solutions of dynamical problems

    Science.gov (United States)

    Weaver, D. L.

    1982-01-01

    Theoretical methods and solutions of the dynamics of protein folding, protein aggregation, protein structure, and the origin of life are discussed. The elements of a dynamic model representing the initial stages of protein folding are presented. The calculation and experimental determination of the model parameters are discussed. The use of computer simulation for modeling protein folding is considered.

  2. Structural and Dynamic Aspects of Interest Development: Theoretical Considerations from an Ontogenetic Perspective.

    Science.gov (United States)

    Krapp, Andreas

    2002-01-01

    Presents a collection of theoretical concepts and models that can be used to describe and explore structural and dynamic aspects of interest development from an ontogenic research perspective. Outlines basic ideas of an educational-psychological conceptualization of interest that is based on a dynamic theory of personality. (SLD)

  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. Railway noise annoyance: Exposure-response relationships and testing a theoretical model by structural equation analysis

    Directory of Open Access Journals (Sweden)

    Sibylle Pennig

    2014-01-01

    Full Text Available In some regions the exposure to railway noise is extremely concentrated, which may lead to high residential annoyance. Nonacoustical factors contribute to these reactions, but there is limited evidence on the interrelations between the nonacoustical factors that influence railway noise annoyance. The aims of the present study were (1 to examine exposure-response relationships between long-term railway noise exposure and annoyance in a region severely affected by railway noise and (2 to determine a priori proposed interrelations between nonacoustical factors by structural equation analysis. Residents (n = 320 living close to railway tracks in the Middle Rhine Valley completed a socio-acoustic survey. Individual noise exposure levels were calculated by an acoustical simulation model for this area. The derived exposure-response relationships indicated considerably higher annoyance at the same noise exposure level than would have been predicted by the European Union standard curve, particularly for the night-time period. In the structural equation analysis, 72% of the variance in noise annoyance was explained by the noise exposure (Lden and nonacoustical variables. The model provides insights into several causal mechanisms underlying the formation of railway noise annoyance considering indirect and reciprocal effects. The concern about harmful effects of railway noise and railway traffic, the perceived control and coping capacity, and the individual noise sensitivity were the most important factors that influence noise annoyance. All effects of the nonacoustical factors on annoyance were mediated by the perceived control and coping capacity and additionally proposed indirect effects of the theoretical model were supported by the data.

  5. Structural, Vibrational, and Electronic Properties of the Glucoalkaloid Strictosidine: A Combined Experimental and Theoretical Study

    Directory of Open Access Journals (Sweden)

    Renyer Alves Costa

    2016-01-01

    Full Text Available A detailed structural analysis and spectral behavior of the glucoalkaloid strictosidine, a precursor of all monoterpene indole alkaloids, are discussed. The experimental NMR, FTIR, and UV results were compared to the theoretical DFT spectra calculated by Becke using the three-parameter Lee-Yang-Parr (B3LYP function with 6-31G(d and 6-311++G(2d,p basis sets. The theoretical geometry optimization data were compared with the X-ray data for precursors and similar structures in the associated literature. The similarity between the theoretical and experimental coupling constants values made it possible to affirm the values of dihedral angles and their configuration, reinforcing findings from previous stereochemical studies. Theoretical UV analysis agreed well with the measured experimental data, with bands assigned. Calculated HOMO/LUMO gaps show low excitation energy for strictosidine, justifying its stability and reaction kinetics. The molecular electrostatic potential map shows opposite potentials regions that form hydrogen bonds that stabilize the dimeric form, which were confirmed by excellent agreement of the dimeric form theoretical wavenumbers with the experimental IR spectrum. ESI-MS/MS data revealed patterns for the fragmentation of the protonated strictosidine molecule outlined by an NBO study.

  6. Experimental and theoretical studies on concrete structures with special-shaped shear walls

    Directory of Open Access Journals (Sweden)

    LIU Jianxin

    2014-06-01

    Full Text Available On the basis of concept design and staggered shear panels structure,this paper puts forward a new reinforced concrete high rise biuding structure with special-shaped shear walls and presents an experimental study of the seismic performance of the new special-shaped shear walls structure under low reversed cyclic loading using MTS electro hydraulic servo system.Compared with experimental results,a finite element analysis on this special-shaped shear wall structure,which considers the nonlinearity of concrete structure,is found suitable.It shows that the experimental results fairly confirms to the calculated values,which indicates that this new structure has advantages as good architecture function,big effective space,high overall lateral stiffness,fine ductility,advanced seismic behavior,etc..That is,the close r agreement between the theoretical and experimental results indicates the proposed shear wall structure has wide applications.

  7. 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

    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(111......)-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...

  8. Theoretical justification of indicators system to estimate the regional stability level considering its development peculiarities

    Directory of Open Access Journals (Sweden)

    Granovska Lyudmyla Mykolayivna

    2016-02-01

    Full Text Available The article deals with theoretical analysis of the indicators system concept, observes in details such components of this system as society, nature, economy. The general indicators of social, ecological, and economic system development are considered. It has been found that indicators are the indexes system of ecological, economical, and social development and give the possibility to analyze and control the implementation of areas sustainable development statement. The system of indicators, which characterize the level of the region stability on the basis of domestic and foreign experience considering region peculiarities, has been improved. At that, the regional peculiarities of both the natural and resource potential and the economical activity impact on the natural and resource potential have been taken into account.

  9. Using theoretical descriptors in quantitative structure-activity relationships: some toxicological indices.

    Science.gov (United States)

    Wilson, L Y; Famini, G R

    1991-05-01

    The application of computational techniques to medicinal chemistry is growing at a tremendous rate. Quantitative structure-activity relationships (QSAR), which relate biological and toxicological activities to structural features, have been employed widely to correlate structure to activity. A difficulty of this approach has been nonuniformity of parameter sets and the inability to examine contributions across properties and data sets. Linear solvation energy relationships (LSER) developed by Kamlet and Taft circumvent many of the difficulties and successfully utilize a single set of parameters for a wide range of physical, chemical, and biological properties. We have replaced the LSER solvato-chromatic parameters with theoretically determined parameters to permit better a priori prediction of properties. Comparison of the two parameter sets for five biological activities is presented, showing the excellent fit of the theoretically determined parameters.

  10. Concepts and methods in modern theoretical chemistry electronic structure and reactivity

    CERN Document Server

    Ghosh, Swapan Kumar

    2013-01-01

    Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict electronic structure and chemical reactivity. This book covers a wide range of subjects, including discussions on the followi

  11. Spectral and structural studies of the anti-cancer drug Flutamide by density functional theoretical method

    Science.gov (United States)

    Mariappan, G.; Sundaraganesan, N.

    2014-01-01

    A comprehensive screening of the more recent DFT theoretical approach to structural analysis is presented in this section of theoretical structural analysis. The chemical name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide is usually called as Flutamide (In the present study it is abbreviated as FLT) and is an important and efficacious drug in the treatment of anti-cancer resistant. The molecular geometry, vibrational spectra, electronic and NMR spectral interpretation of Flutamide have been studied with the aid of density functional theory method (DFT). The vibrational assignments of the normal modes were performed on the basis of the PED calculations using the VEDA 4 program. Comparison of computational results with X-ray diffraction results of Flutamide allowed the evaluation of structure predictions and confirmed B3LYP/6-31G(d,p) as accurate for structure determination. Application of scaling factors for IR and Raman frequency predictions showed good agreement with experimental values. This is supported the assignment of the major contributors of the vibration modes of the title compound. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. NMR chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The comparison of measured FTIR, FT-Raman, and UV-Visible data to calculated values allowed assignment of major spectral features of the title molecule. Besides, Frontier molecular orbital analyze was also investigated using theoretical calculations.

  12. Theoretical model for mesoscopic-level scale-free self-organization of functional brain networks.

    Science.gov (United States)

    Piersa, Jaroslaw; Piekniewski, Filip; Schreiber, Tomasz

    2010-11-01

    In this paper, we provide theoretical and numerical analysis of a geometric activity flow network model which is aimed at explaining mathematically the scale-free functional graph self-organization phenomena emerging in complex nervous systems at a mesoscale level. In our model, each unit corresponds to a large number of neurons and may be roughly seen as abstracting the functional behavior exhibited by a single voxel under functional magnetic resonance imaging (fMRI). In the course of the dynamics, the units exchange portions of formal charge, which correspond to waves of activity in the underlying microscale neuronal circuit. The geometric model abstracts away the neuronal complexity and is mathematically tractable, which allows us to establish explicit results on its ground states and the resulting charge transfer graph modeling functional graph of the network. We show that, for a wide choice of parameters and geometrical setups, our model yields a scale-free functional connectivity with the exponent approaching 2, which is in agreement with previous empirical studies based on fMRI. The level of universality of the presented theory allows us to claim that the model does shed light on mesoscale functional self-organization phenomena of the nervous system, even without resorting to closer details of brain connectivity geometry which often remain unknown. The material presented here significantly extends our previous work where a simplified mean-field model in a similar spirit was constructed, ignoring the underlying network geometry.

  13. EXPERIMENTAL AND THEORETICAL STUDY OF THE STRUCTURAL, MAGNETIC AND ELECTRONIC PROPERTIES OF THE BA2GDSBO6 PEROVSKITE

    Directory of Open Access Journals (Sweden)

    R. Moreno Mendoza

    2017-06-01

    Full Text Available In this work the procedure to the synthesis of Ba2GdSbO6 complex perovskite by the solid-state reaction method is reported. Theoretically a study of the crystalline and electronic structure was performed into the framework of the Density Functional Theory (DFT. The most stable structure is obtained to be a rhombohedral perovskite with a lattice constant a=6,0840 Å.  Due the occurrence of a mean energy gap of 2,84 eV close to the Fermi level for both up and down spin polarizations this material is classifies as insulator.  The effective magnetic moment of material obtained from the calculations was 7,0 mB. The crystalline structure was analyzed through the X-ray diffraction technique and Rietveld refinement of the experimental data. Results are strongly in agreement with those theoretically predicted. Magnetic response was studied from measurements of magnetic susceptibility as a function of temperature. Results reveal the paramagnetic feature of this material in the temperature regime from 50 K up to 300 K. From the fitting with the Curie law the effective magnetic moment was obtained to be 8,1 mB, which is slightly higher that the theoretical value for the Gd3+ isolated cation predicted by the theory of paramagnetism. The energy gap obtained from experiments of diffuse reflectance is relatively in agreement with the theoretical predictions. The dielectric constant as a function of applied frequencies at room temperature was measured. Results reveal a decreasing behavior with a high value of dielectric constant at low applied frequencies

  14. CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES: Theoretical Hardness of Wurtzite-Structured Semiconductors

    Science.gov (United States)

    Guo, Xiao-Ju; Xu, Bo; Liu, Zhong-Yuan; Yu, Dong-Li; He, Ju-Long; Guo, Li-Cong

    2008-06-01

    Vickers hardness calculations of eleven wurtzite-structured semiconductors are performed based on the microscopic hardness model. All the parameters are obtained from first-principles calculations. There are two types of chemical bonds in wurtzite-structured crystals. The overlap populations of the two types of chemical bonds in lonsdaleite are chosen as Pc for wurtzite structure. The calculated bond ionicity values of the wurtzite-structured semiconductors are in good agreement with the ionicities from the dielectric definition. When the hardness of wurtzite-structured crystal is higher than 20GPa, our calculated Vickers hardness is within 10% accuracy. Therefore, the hardness of novel wurtzite-structured crystal could be estimated from first-principles calculations.

  15. 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.

  16. A set-theoretic approach to linguistic feature structures and unification algorithms (I

    Directory of Open Access Journals (Sweden)

    N. Curteanu

    2000-10-01

    Full Text Available The paper proposes formal inductive definitions for linguistic feature structures (FSs taking values within a class of value types or sorts: single, disjunctive, (ordered lists, multisets (or bags, po-multisets (multisets embedded into a partially ordered set, and indexed (re-entrance values. The linguistic realization (semantics of the considered sorts is proposed. The FSs having these multi-sort values are organized as (rooted directed acyclic graphs. The concrete model of the FSs we had in mind for our set-theoretic definitions are the FSs used within the well-known HPSG linguistic theory. Set-theoretic general definitions for the proposed multi-sort FSs are defined. These constructive definitions start from atomic values and build recurrently multi-sorted values and structures, providing naturally a fixed-point semantics of the obtained FSs as a counterpart to the large class of logical semantics models on FSs. The linguistic unification algorithm based on tableau-subsumption is outlined. The Prolog code of the unification algorithm is provided and results of running it on some of the main multi-sort FSs is enclosed in the appendices. We consider the proposed formal approach to FS definitions and unification as necessary steps to set-theoretical implementations of natural language processing systems.

  17. A set-theoretic approach to linguistic feature structures and unification algorithms (II

    Directory of Open Access Journals (Sweden)

    N.Curteanu

    2001-02-01

    Full Text Available The paper proposes formal inductive definitions for linguistic feature structures (FSs taking values within a class of value types or sorts: single, disjunctive, (ordered lists, multisets (or bags, po-multisets (multisets embedded into a partially ordered set, and indexed (re-entrance values. The linguistic realization (semantics of the considered sorts is proposed. The FSs having these multi-sort values are organized as (rooted directed acyclic graphs. The concrete model of the FSs we had in mind for our set-theoretic definitions are the FSs used within the well-known HPSG linguistic theory. Set-theoretic general definitions for the proposed multi-sort FSs are defined. These constructive definitions start from atomic values and build recurrent multi-sorted values and structures, providing naturally a fixed-point semantics of the obtained FSs as a counterpart to the large class of logical semantics models on FSs. The linguistic unification algorithm based on tableau-subsumption is outlined. The Prolog code of the unification algorithm is provided and results of running it on some of the main multi-sort FSs is enclosed in the appendices. We consider the proposed formal approach to FSs definitions and unification as necessary steps to set-theoretical implementations of natural language processing systems.

  18. 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

    2015-11-14

    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 Au(100-x)Pd(x) (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.

  19. 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.

  20. Theoretical description of structural and electronic properties of organic photovoltaic materials.

    Science.gov (United States)

    Zhugayevych, Andriy; Tretiak, Sergei

    2015-04-01

    We review recent progress in the modeling of organic solar cells and photovoltaic materials, as well as discuss the underlying theoretical methods with an emphasis on dynamical electronic processes occurring in organic semiconductors. The key feature of the latter is a strong electron-phonon interaction, making the evolution of electronic and structural degrees of freedom inseparable. We discuss commonly used approaches for first-principles modeling of this evolution, focusing on a multiscale framework based on the Holstein-Peierls Hamiltonian solved via polaron transformation. A challenge for both theoretical and experimental investigations of organic solar cells is the complex multiscale morphology of these devices. Nevertheless, predictive modeling of photovoltaic materials and devices is attainable and is rapidly developing, as reviewed here.

  1. 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

  2. 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.

  3. 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; Valiev, Marat; Deng, Shihu; Shelton, William A.; Kowalski, Karol; Wang, Xue B.

    2015-12-14

    The photophysics of 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⁻), an analog of 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.

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

    Science.gov (United States)

    Bhaskaran-Nair, Kiran; Valiev, Marat; Deng, S. H. M.; Shelton, William A.; Kowalski, Karol; Wang, Xue-Bin

    2015-12-01

    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-), 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.

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

    DEFF Research Database (Denmark)

    Dridi, Kim

    2000-01-01

    defect is described via the effective propagation puted for different crystal lattices and waveguide widths. Both strong positive, strong negative and zero disperions are possible. It is shown that geometric parameters such as the nature of the lattice, the line defect orientation, the defect width......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...

  6. Theoretical investigation of the structure of κ-Al2O3

    DEFF Research Database (Denmark)

    Yourdshahyan, Y.; Engberg, U.; Bengtsson, L.

    1997-01-01

    Using plane-wave pseudopotential calculations based on density-functional theory at the local-density-approximation level we investigate all the possible kappa-Al2O3 structures which are permitted by the known crystal symmetry. We find that structures with sixfold coordinated Al atoms are signifi......Using plane-wave pseudopotential calculations based on density-functional theory at the local-density-approximation level we investigate all the possible kappa-Al2O3 structures which are permitted by the known crystal symmetry. We find that structures with sixfold coordinated Al atoms...

  7. The phantom derivative method when a structure model is available: about its theoretical basis.

    Science.gov (United States)

    Burla, Maria Cristina; Cascarano, Giovanni Luca; Giacovazzo, Carmelo; Polidori, Giampiero

    2017-05-01

    This study clarifies why, in the phantom derivative (PhD) approach, randomly created structures can help in refining phases obtained by other methods. For this purpose the joint probability distribution of target, model, ancil and phantom derivative structure factors and its conditional distributions have been studied. Since PhD may use n phantom derivatives, with n ≥ 1, a more general distribution taking into account all the ancil and derivative structure factors has been considered, from which the conditional distribution of the target phase has been derived. The corresponding conclusive formula contains two components. The first is the classical Srinivasan & Ramachandran term, relating the phases of the target structure with the model phases. The second arises from the combination of two correlations: that between model and derivative (the first is a component of the second) and that between derivative and target. The second component mathematically codifies the information on the target phase arising from model and derivative electron-density maps. The result is new, and explains why a random structure, uncorrelated with the target structure, adds useful information on the target phases, provided a model structure is known. Some experimental tests aimed at checking if the second component really provides information on ϕ (the target phase) were performed; the favourable results confirm the correctness of the theoretical calculations and of the corresponding analysis.

  8. Graph Theoretical Analysis of Structural Neuroimaging in Temporal Lobe Epilepsy with and without Psychosis.

    Directory of Open Access Journals (Sweden)

    Daichi Sone

    Full Text Available Psychosis is one of the most important psychiatric comorbidities in temporal lobe epilepsy (TLE, and its pathophysiology still remains unsolved. We aimed to explore the connectivity differences of structural neuroimaging between TLE with and without psychosis using a graph theoretical analysis, which is an emerging mathematical method to investigate network connections in the brain as a small-world system.We recruited 11 TLE patients with unilateral hippocampal sclerosis (HS presenting psychosis or having a history of psychosis (TLE-P group. As controls, 15 TLE patients with unilateral HS without any history of psychotic episodes were also recruited (TLE-N group. For graph theoretical analysis, the normalized gray matter images of both groups were subjected to Graph Analysis Toolbox (GAT. As secondary analyses, each group was compared to 14 age- and gender-matched healthy subjects.The hub node locations were found predominantly in the ipsilateral hemisphere in the TLE-N group, and mainly on the contralateral side in the TLE-P group. The TLE-P group showed significantly higher characteristic path length, transitivity, lower global efficiency, and resilience to random or targeted attack than those of the TLE-N group. The regional comparison in betweenness centrality revealed significantly decreased connectivity in the contralateral temporal lobe, ipsilateral middle frontal gyrus, and bilateral postcentral gyri in the TLE-P group. The healthy subjects showed well-balanced nodes/edges distributions, similar metrics to TLE-N group except for higher small-worldness/modularity/assortativity, and various differences of regional betweenness/clustering.In TLE with psychosis, graph theoretical analysis of structural imaging revealed disrupted connectivity in the contralateral hemisphere. The network metrics suggested that the existence of psychosis can bring vulnerability and decreased efficiency of the whole-brain network. The sharp differences in

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

    DEFF Research Database (Denmark)

    Taghizadeh, Alireza

    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...... laterally coupled cavities is proposed and investigated, which exhibits the breaking of parity-time (PT) symmetry in vertical cavity structures. Compared to other types of platform for studying this phenomenon such as ring/disk resonators and photonic crystal cavities, the HCG/HG-based vertical cavities...... appear to be more feasible for realizing an electrically pumped device, which may pave the way for finding device applications for PT-symmetry breaking phenomenon....

  10. 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.

  11. Emergence of structured interactions: from a theoretical model to pragmatic robotics.

    Science.gov (United States)

    Revel, A; Andry, P

    2009-03-01

    In this article, we present two neural architectures for the control of socially interacting robots. Beginning with a theoretical model of interaction inspired by developmental psychology, biology and physics, we present two sub-cases of the model that can be interpreted as "turn-taking" and "synchrony" at the behavioral level. These neural architectures are both detailed and tested in simulation. A robotic experiment is even presented for the "turn-taking" case. We then discuss the interest of such behaviors for the development of further social abilities in robots.

  12. Empirical, theoretical, and practical advantages of the HEXACO model of personality structure.

    Science.gov (United States)

    Ashton, Michael C; Lee, Kibeom

    2007-05-01

    The authors argue that a new six-dimensional framework for personality structure--the HEXACO model--constitutes a viable alternative to the well-known Big Five or five-factor model. The new model is consistent with the cross-culturally replicated finding of a common six-dimensional structure containing the factors Honesty-Humility (H), Emotionality (E), eExtraversion (X), Agreeableness (A), Conscientiousness (C), and Openness to Experience (O). Also, the HEXACO model predicts several personality phenomena that are not explained within the B5/FFM, including the relations of personality factors with theoretical biologists' constructs of reciprocal and kin altruism and the patterns of sex differences in personality traits. In addition, the HEXACO model accommodates several personality variables that are poorly assimilated within the B5/FFM.

  13. Theoretical prediction on the structures of the HMgN- and HNMg- anions using multiconfigurational methods

    Directory of Open Access Journals (Sweden)

    Xiao Cui-Ping

    2014-01-01

    Full Text Available The nine-valence-electron HMgN- and HNMg- anions have been investigated for the first time theoretically using CASSCF (complete active space self-consistent field and CASPT2 (multiconfiguration second-order perturbation theory methods in conjunction with the contracted atomic natural orbital (ANO basis sets. The structures of the low-lying electronic states of HMgN- and HNMg- were predicted. The possible unimolecular conversions between HMgN- and HNMg-were discussed. The calculated results indicated that the ground-state of HMgN-is linear, while the ground-state HNMg- is bent, which is in contradiction to Walsh’s rules predicting linear structures for the HXY systems containing 10 or less valence electrons.

  14. 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.

  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. 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.

  17. Experimental and theoretical demonstration of acoustic Bloch oscillations in porous silicon structures

    Energy Technology Data Exchange (ETDEWEB)

    Lazcano, Z.; Arriaga, J., E-mail: arriaga@ifuap.buap.mx [Instituto de Física, Benemérita Universidad Autónoma de Puebla, 18 Sur y San Claudio, Edif. 110-A, Ciudad Universitaria, 72570 Puebla (Mexico); Aliev, G. N. [Department of Physics, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom)

    2014-04-21

    We report the theoretical calculations and the experimental demonstration of acoustic Bloch oscillations and Wannier-Stark ladders in linear tilted multilayer structures based on porous silicon. The considered structures consist of layers with constant porosity alternated by layers with a linear gradient in the parameter η=1/v{sub L}{sup 2} along the growth direction in order to tilt the acoustic band gap. The purpose of this gradient is to mimic the tilted electronic miniband structure of a superlattice semiconductor under an external electric field. In this way, acoustic Wannier-Stark ladders of equidistant modes are formed and they were experimentally confirmed in the transmission spectrum around 1.2 GHz. Their frequency separation defines the period of the acoustic Bloch oscillations. We fabricated three different structures with the same thicknesses but different values in the η parameter to observe the effect on the period of the Bloch oscillations. We measured the acoustic transmission spectra in the frequency domain, and by using the Fourier transform, we obtained the transmission in the time domain. The transmission spectra of the fabricated samples show acoustic Bloch oscillations with periods of 27, 24, and 19 ns. The experimental results are in good agreement with the transfer matrix calculations. The observed phenomenon is the acoustic counterpart of the well known electronic Bloch oscillations.

  18. High level theoretical study of binding and of the potential energy surface in benzene-hydride system

    Energy Technology Data Exchange (ETDEWEB)

    Coletti, Cecilia, E-mail: ccoletti@unich.it [Dipartimento di Scienze del Farmaco, Universita ' G. d' Annunzio' Chieti-Pescara, Via dei Vestini 31, 66100 Chieti (Italy); Re, Nazzareno [Dipartimento di Scienze del Farmaco, Universita ' G. d' Annunzio' Chieti-Pescara, Via dei Vestini 31, 66100 Chieti (Italy)

    2012-04-04

    Graphical abstract: In-plane minimum geometries for benzene-H{sup -} non-covalent adducts: linear adduct (left) with the hydride ion hydrogen bonded to one aromatic hydrogen; bifurcated adduct (right), with the hydride ion hydrogen bonded to two adjacent aromatic hydrogens. Highlights: Black-Right-Pointing-Pointer Theoretical study on covalent and non-covalent binding in benzene-hydride. Black-Right-Pointing-Pointer Two non-covalent stable adducts were characterized in the in-plane geometry. Black-Right-Pointing-Pointer Significant sections of the potential energy surface were determined. Black-Right-Pointing-Pointer Formation of a very stable C{sub 6}H{sub 7}{sup -} anion upon covalent binding to carbon. - Abstract: High level ab initio calculations were performed on the interaction of the hydride anion with benzene, a system of potential interest for modelling the interactions occurring in hydrogen rich planetary atmospheres. We investigated both non-covalent and covalent binding, exploring the complete basis set limit using highly correlated MP2 and CCSD(T) levels of theory. Two non-covalent minima on the potential energy surface have been characterized, and found to correspond to moderately strong hydrogen bonding interactions. To gain further insight on the nature of binding, the total interaction energy was decomposed into its physically meaningful components and selected sections of the potential energy surface were calculated. Moreover, we found that H{sup -} can easily covalently bind to one of the carbon atoms of benzene to form a stable C{sub 6}H{sub 7}{sup -} anion, a global minimum on the potential energy surface, characterized by a puckered geometry, with a carbon atom bending out of the benzene plane. A slightly less stable planar C{sub 6}H{sub 7}{sup -} structure was also identified, corresponding to the transition state for the flipping motion of the puckered species.

  19. Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure

    Energy Technology Data Exchange (ETDEWEB)

    Gonze, X. [European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Universite Catholique de Louvain, 1, Place Croix du Sud, 1348 Louvain-la-neuve (Belgium); Boulanger, P. [European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Universite Catholique de Louvain, 1, Place Croix du Sud, 1348 Louvain-la-neuve (Belgium); Departement de physique, Universite de Montreal, Montreal (Canada); Cote, M. [Departement de physique, Universite de Montreal, Montreal (Canada)

    2011-01-15

    The modifications of the electronic band structure of solids due to electron-phonon interactions (temperature and zero-point motion effects) have been explored by Manuel Cardona from both the experimental and theoretical sides. In the present contribution, we focus on the theoretical approaches to such effects. Although the situation has improved since the seventies, the wish for a fully developed theory (and associated efficient implementations) is not yet fulfilled. We review noticeable semi-empirical and first-principle studies, with a special emphasis on the Allen-Heine-Cardona (AHC) approach. We then focus on the non-diagonal Debye-Waller contribution, appearing beyond the rigid-ion approximation, in a Density-Functional Theory (DFT) approach. A numerical study shows that they can be sizeable (10%-50%) for diatomic molecules. We also present the basic idea of a new formalism, based on Density-Functional Perturbation Theory, that allows one to avoid the sums over a large number of empty states, and speed up the calculation by one order of magnitude, compared to the straightforward implementation of the AHC approach within DFT. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Theoretical study of structural and electronic properties of poly(vinyl chloride nanotube inclusions

    Directory of Open Access Journals (Sweden)

    Assad Kareen Edaan

    2012-10-01

    Full Text Available The structural and electronic properties of inclusion or interconnection between NT and PVC were studied by quantum semiepirical approximation method using (PM3 self-consistent ?eld molecular orbital method. The total structural energy, HOMO level energy, LUMO level energy, band gap?(E?_g ?=E?_HOMO-E_LUMO, and dipole moment of the compounds were calculated. Increasing the distance between NT and PVC led to decline the total energy difference which led to better interconnection between NT and PVC and vice versa when the distant is decreased. Therefore the more stable compound is f. The best electronic energies were obtained at the structures 3c and 3b in the first distance respectively. The dipole moments for all structures have the following trend: b> d > c > e > f > a> g.

  1. Iron-based Heusler compounds Fe2YZ: Comparison with theoretical predictions of the crystal structure and magnetic properties

    Science.gov (United States)

    Gasi, T.; Ksenofontov, V.; Kiss, J.; Chadov, S.; Nayak, A. K.; Nicklas, M.; Winterlik, J.; Schwall, M.; Klaer, P.; Adler, P.; Felser, C.

    2013-02-01

    The present work reports on the new soft ferromagnetic Heusler phases Fe2NiGe, Fe2CuGa, and Fe2CuAl, which in previous theoretical studies have been predicted to exist in a tetragonal Heusler structure. Together with the known phases Fe2CoGe and Fe2NiGa these materials have been synthesized and characterized by powder x-ray diffraction, 57Fe Mössbauer spectroscopy, superconducting quantum interference device, and energy-dispersive x-ray measurements. In particular Mössbauer spectroscopy was used to monitor the degree of local atomic order/disorder and to estimate magnetic moments at the Fe sites from the hyperfine fields. It is shown that in contrast to the previous predictions all the materials except Fe2NiGa basically adopt the inverse cubic Heusler (X) structure with differing degrees of disorder. The experimental data are compared with results from ab initio electronic structure calculations on local-density approximation level incorporating the effects of atomic disorder by using the coherent potential approximation. A good agreement between calculated and experimental magnetic moments is found for the cubic inverse Heusler phases. Model calculations on various atomic configurations demonstrate that antisite disorder tends to enhance the stability of the X structure.

  2. Structure-Thermodynamics-Antioxidant Activity Relationships of Selected Natural Phenolic Acids and Derivatives: An Experimental and Theoretical Evaluation

    Science.gov (United States)

    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. PMID:25803685

  3. 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.

  4. Theoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracil

    Energy Technology Data Exchange (ETDEWEB)

    Rudyk, Roxana; Ramos, María E.; Checa, María A.; Brandán, Silvia A. [Cátedra de Química General, Instituto de Química Inorgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471,(4000), San Miguel de Tucumán, Tucum and #x00E1 (Argentina); Chamorro, Eduardo E. [Facultad de Ciencias Exactas, Universidad Andrés Bello, Avda. República 275, 8370146, Santiago (Chile)

    2014-10-06

    In the present work, a comparative study on the structural and vibrational properties of the 5-trifluoromethyluracil (TFMU) derivative with those corresponding to uracil in gas and aqueous solution phases was performed combining the available H{sup 1}-NMR, C{sup 13}-NMR, F{sup 19}-NMR and FTIR spectra with Density Functional Theory (DFT) calculations. Three stable conformers were theoretically determined in both media by using the hybrid B3LYP/6-31G* method. The solvent effects were simulated by means of the self-consistent reaction field (SCRF) method employing the integral equation formalism variant (IEFPCM). Complete assignments of the vibrational spectra in both phases were performed combining the internal coordinates analysis and the DFT calculations with the Scaled Quantum Mechanics Force Field (SQMFF) methodology. The atomic charges, bond orders, solvation energies, dipole moments, molecular electrostatic potentials and force constants parameters were calculated for the three conformers of TFMU in gas phase and aqueous solution.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1995-12-31

    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. Maximum Theoretical Efficiency Limit of Photovoltaic Devices: Effect of Band Structure on Excited State Entropy.

    Science.gov (United States)

    Osterloh, Frank E

    2014-10-02

    The Shockley-Queisser analysis provides a theoretical limit for the maximum energy conversion efficiency of single junction photovoltaic cells. But besides the semiconductor bandgap no other semiconductor properties are considered in the analysis. Here, we show that the maximum conversion efficiency is limited further by the excited state entropy of the semiconductors. The entropy loss can be estimated with the modified Sackur-Tetrode equation as a function of the curvature of the bands, the degeneracy of states near the band edges, the illumination intensity, the temperature, and the band gap. The application of the second law of thermodynamics to semiconductors provides a simple explanation for the observed high performance of group IV, III-V, and II-VI materials with strong covalent bonding and for the lower efficiency of transition metal oxides containing weakly interacting metal d orbitals. The model also predicts efficient energy conversion with quantum confined and molecular structures in the presence of a light harvesting mechanism.

  7. 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...

  8. Vibrational spectra, theoretical calculations, and structure of 4-silaspiro(3,3)heptane.

    Science.gov (United States)

    Ocola, Esther J; Medders, Cross; Cooke, Joel M; Laane, Jaan

    2014-09-15

    Theoretical computations have been carried out for 4-silaspiro(3,3)heptane (SSH) in order to calculate its structure and vibrational spectra. SSH was found to have two puckered four-membered rings with dihedral angles of 34.2° and a tilt angle of 9.4° between the two rings. The puckering and tilting reduce the D2d symmetry to C2. Nonetheless, the vibrational assignments can be done quite well on the basis of D2d symmetry. This is confirmed by the fact that all but the lowest E vibrations show insignificant splitting into A and B modes of C2 symmetry. However, the observed splittings of the lowest frequency modes do confirm the lower conformational symmetry. The calculated infrared and Raman spectra were compared to the experimental spectra collected for the vapor, liquid, and solid states, and the agreement is excellent. Copyright © 2014 Elsevier B.V. All rights reserved.

  9. Vibrational spectra, theoretical calculations, and structure of 4-silaspiro(3,3)heptane

    Science.gov (United States)

    Ocola, Esther J.; Medders, Cross; Cooke, Joel M.; Laane, Jaan

    2014-09-01

    Theoretical computations have been carried out for 4-silaspiro(3,3)heptane (SSH) in order to calculate its structure and vibrational spectra. SSH was found to have two puckered four-membered rings with dihedral angles of 34.2° and a tilt angle of 9.4° between the two rings. The puckering and tilting reduce the D2d symmetry to C2. Nonetheless, the vibrational assignments can be done quite well on the basis of D2d symmetry. This is confirmed by the fact that all but the lowest E vibrations show insignificant splitting into A and B modes of C2 symmetry. However, the observed splittings of the lowest frequency modes do confirm the lower conformational symmetry. The calculated infrared and Raman spectra were compared to the experimental spectra collected for the vapor, liquid, and solid states, and the agreement is excellent.

  10. Structural network topology revealed by white matter tractography in cannabis users: a graph theoretical analysis.

    Science.gov (United States)

    Kim, Dae-Jin; Skosnik, Patrick D; Cheng, Hu; Pruce, Ben J; Brumbaugh, Margaret S; Vollmer, Jennifer M; Hetrick, William P; O'Donnell, Brian F; Sporns, Olaf; Puce, Aina; Newman, Sharlene D

    2011-01-01

    Endocannabinoid receptors modulate synaptic plasticity in the brain and may therefore impact cortical connectivity not only during development but also in response to substance abuse in later life. Such alterations may not be evident in volumetric measures utilized in brain imaging, but could affect the local and global organization of brain networks. To test this hypothesis, we used a novel computational approach to estimate network measures of structural brain connectivity derived from diffusion tensor imaging (DTI) and white matter tractography. Twelve adult cannabis (CB) users and 13 healthy subjects were evaluated using a graph theoretic analysis of both global and local brain network properties. Structural brain networks in both CB subjects and controls exhibited robust small-world network attributes in both groups. However, CB subjects showed significantly decreased global network efficiency and significantly increased clustering coefficients (degree to which nodes tend to cluster around individual nodes). CB subjects also exhibited altered patterns of local network organization in the cingulate region. Among all subjects, schizotypal and impulsive personality characteristics correlated with global efficiency but not with the clustering coefficient. Our data indicate that structural brain networks in CB subjects are less efficiently integrated and exhibit altered regional connectivity. These differences in network properties may reflect physiological processes secondary to substance abuse-induced synaptic plasticity, or differences in brain organization that increase vulnerability to substance use.

  11. Theoretical validation on the existence of two transverse surface waves in piezoelectric/elastic layered structures.

    Science.gov (United States)

    Qian, Zheng-Hua; Hirose, Sohichi

    2012-03-01

    In this paper, we analytically study the dispersion behavior of transverse surface waves in a piezoelectric coupled solid consisting of a transversely isotropic piezoelectric ceramic layer and an isotropic metal or dielectric substrate. This study is a revisit to the stiffened Love wave propagation done previously. Closed-form dispersion equations are obtained in a very simple mathematical form for both electrically open and shorted cases. From the viewpoint of physical situation, two transverse surface waves (i.e., the stiffened Love wave and the FDLW-type wave) are separately found in a PZT-4/steel system and a PZT-4/zinc system. All the observed dispersion curves are theoretically validated through the discussion on the limit values of phase velocity using the obtained dispersion equations. Those validation and discussion give rise to a deeper understanding on the existence of transverse surface waves in such piezoelectric coupled structures. The results can be used as a benchmark for the study of the wave propagation in the piezoelectric coupled structures and are significant in the design of wave propagation in the piezoelectric coupled structures as well. Copyright © 2011 Elsevier B.V. All rights reserved.

  12. Critical Assessment of Theoretical Calculations of Atomic Structure and Transition Probabilities: An Experimenter’s View

    Directory of Open Access Journals (Sweden)

    Elmar Träbert

    2014-03-01

    Full Text Available The interpretation of atomic observations by theory and the testing of computational predictions by experiment are interactive processes. It is necessary to gain experience with “the other side” before claims of achievement can be validated and judged. The discussion covers some general problems in the field as well as many specific examples, mostly organized by isoelectronic sequence, of what level of accuracy recently has been reached or which atomic structure or level lifetime problem needs more attention.

  13. Importance of level structure in nuclear reaction cross-section calculations. Revision 1

    Energy Technology Data Exchange (ETDEWEB)

    Gardner, M.A.; Gardner, D.G.

    1985-11-07

    It is shown that level-density expressions cannot adequately represent or substitute for level structure information when making calculations of the Hauser-Feshbach type for cross sections or isomer-ratios for nuclei in the first few MeV above their ground state. It is stated that such discrete level information should include both experimentally confirmed and theoretically predicted levels. The utility of discrete level information to optimize level density calculations, to compute isomer ratios, in deriving dipole strength functions, and in the analysis of primary gamma ray spectra is emphasized, especially for nuclei far from the line of stability. 29 refs., 12 figs., 6 tabs. (DWL)

  14. 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…

  15. Structural and spectroscopic properties of itraconazole and ketoconazole - Experimental and theoretical studies

    Science.gov (United States)

    Kujawski, Jacek; Czaja, Kornelia; Jodłowska-Siewert, Elżbieta; Dettlaff, Katarzyna; Żwawiak, Justyna; Kujawski, Radosław; Ratajczak, Tomasz; Bernard, Marek K.

    2017-10-01

    The paper compares the experimental FT-IR and UV-Vis spectra of itraconazole and ketoconazole with the DFT calculations using four different functionals. The highest conformity of the geometry of the optimized rotamer of itraconazole with the experimental data was obtained by applying the CAM-B3LYP/6-31G (d,p) level of theory whereas the M06L/6-31G (d,p) method was the most suitable for ketoconazole. The best compatibility between the experimental and theoretical UV spectra was observed with the use of CAM-B3LYP/6-31G (d,p) method for both conazoles. The reason for the difference in the UV-Vis spectra of itraconazole and ketoconazole was discussed on the basis of time-dependent DFT and natural bond orbital methods.

  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 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.

  18. A theoretical and experimental approach for correlating nanoparticle structure and electrocatalytic activity.

    Science.gov (United States)

    Anderson, Rachel M; Yancey, David F; Zhang, Liang; Chill, Samuel T; Henkelman, Graeme; Crooks, Richard M

    2015-05-19

    The objective of the research described in this Account is the development of high-throughput computational-based screening methods for discovery of catalyst candidates and subsequent experimental validation using appropriate catalytic nanoparticles. Dendrimer-encapsulated nanoparticles (DENs), which are well-defined 1-2 nm diameter metal nanoparticles, fulfill the role of model electrocatalysts. Effective comparison of theory and experiment requires that the theoretical and experimental models map onto one another perfectly. We use novel synthetic methods, advanced characterization techniques, and density functional theory (DFT) calculations to approach this ideal. For example, well-defined core@shell DENs can be synthesized by electrochemical underpotential deposition (UPD), and the observed deposition potentials can be compared to those calculated by DFT. Theory is also used to learn more about structure than can be determined by analytical characterization alone. For example, density functional theory molecular dynamics (DFT-MD) was used to show that the core@shell configuration of Au@Pt DENs undergoes a surface reconstruction that dramatically affects its electrocatalytic properties. A separate Pd@Pt DENs study also revealed reorganization, in this case a core-shell inversion to a Pt@Pd structure. Understanding these types of structural changes is critical to building correlations between structure and catalytic function. Indeed, the second principal focus of the work described here is correlating structure and catalytic function through the combined use of theory and experiment. For example, the Au@Pt DENs system described earlier is used for the oxygen reduction reaction (ORR) as well as for the electro-oxidation of formic acid. The surface reorganization predicted by theory enhances our understanding of the catalytic measurements. In the case of formic acid oxidation, the deformed nanoparticle structure leads to reduced CO binding energy and therefore

  19. 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.

  20. 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.

  1. 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.

  2. Electronic theoretical study of the influences of O adsorption on the electronic structure and optical properties of graphene

    Energy Technology Data Exchange (ETDEWEB)

    Shuang, Zhou; Guili, Liu, E-mail: LGL63@sina.cn; Dazhi, Fan

    2017-02-01

    The electronic structure and optical properties of adsorbing O atoms on graphene with different O coverage are researched using the density functional theory based upon the first-principle study to obtain further insight into properties of graphene. The adsorption energies, band structures, the density of states, light absorption coefficient and reflectivity of each system are calculated theoretically after optimizing structures of each system with different O coverage. Our calculations show that adsorption of O atoms on graphene increases the bond length of C-C which adjacent to the O atoms. When the O coverage is 9.4%, the adsorption energy (3.91 eV) is the maximum, which only increases about 1.6% higher than that of 3.1% O coverage. We find that adsorbed O atoms on pristine graphene opens up indirect gap of about 0.493–0.952 eV. Adsorbing O atoms make pristine graphene from metal into a semiconductor. When the O coverage is 9.4%, the band gap (0.952 eV) is the maximum. Comparing with pristine graphene, we find the density of states at Fermi level of O atoms adsorbing on graphene with different coverage are significantly increased. We also find that light absorption coefficient and reflectivity peaks are significantly reduced, and the larger the coverage, the smaller the absorption coefficient and reflectivity peaks are. And the blue shift phenomenon appears.

  3. 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

    2014-01-24

    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 d(eff)=0.70 d(eff) (KDP). Copyright © 2013 Elsevier B.V. All rights reserved.

  4. Molecular structure, vinyl rotation barrier, and vibrational dynamics of 2,6-dichlorostyrene. A theoretical and experimental research.

    Science.gov (United States)

    Ceacero-Vega, Antonio A; Ruiz, Tomas Peña; Gómez, Manuel Fernández; Roldán, José M Granadino; Navarro, Amparo; Fernández-Liencres, M Paz; Jayasooriya, Upali A

    2007-07-19

    The molecular structure of 2,6-dichlorostyrene has been analyzed at MP2 and DFT levels using different basis sets concluding in a nonplanar geometry. The influence of either the level of theory or the nature of the substituent has been assessed. The vinyl-phenyl torsion barrier has also been investigated as a function of level of theory. The ultimate factors responsible for the torsion barrier have been studied using two different partitioning schemes, i.e., the total electronic potential energy and the natural bond orbital, NBO. A topological analysis of the electron density within the atom-in-molecule, AIM, theory predicts soft intramolecular chlorine (ring)-hydrogen (vinyl) contacts when the system becomes planar. A first complete vibrational study has been performed using theoretical data and experimental vibrational frequencies from IR, Raman and, for the first time, inelastic neutron scattering, INS, spectra. The new assignment proposed is based on a scaled quantum mechanical, SQM, force field and the wavenumber linear scaling, WLS, approach.

  5. Synthesis, crystal structures, spectroscopic and nonlinear optical properties of chalcone derivatives: A combined experimental and theoretical study

    Science.gov (United States)

    Arshad, Muhammad Nadeem; Al-Dies, Al-Anood M.; Asiri, Abdullah M.; Khalid, Muhammad; Birinji, Abdulhadi Salih; Al-Amry, Khalid A.; Braga, Ataualpa A. C.

    2017-08-01

    A set of chalcone compounds were prepared by reacting p-bromoacetophenone with various substituted aromatic aldehyde in ethanol using sodium ethoxide as base. The synthesized molecules were well characterized using spectroscopic techniques like UV-Vis, fourier transform infrared (FT-IR) and nuclear magnetic resonance (1H &13C) spectroscopy. The compounds were crystalized and their final structures were confirmed after diffracting these on single crystal X-ray diffractometer. The spectroscopic and molecular information were compared with simulated properties calculated via density functional theory (DFT). Geometries of all chalcone compounds have been optimized by density functional theory (DFT) at B3LYP level with 6-311 + G(d,p) basis set combination. Theoretical investigations about UV-Vis and FT-IR spectra of chalcone derivatives were reported using time dependent TD/DFT/B3LYP/6-311 + G(d,p) and B3LYP/6-311 + G(d,p) level respectively. The current study revealed that the theoretical findings complement the experimental results. Nonlinear optical properties of chalcone systems were calculated to gain insights the possibility of designing these compounds as NLO materials. The findings suggested that the first order hyperpolarizability of all the molecules except 1-(4-bromophenyl)-3-(1-methyl-1H-pyrrol-3-yl)prop-2-en-1-oneis also greater than the value of urea (β = 0.372 × 10-30 esu). These high values might be produced because of the dipole, molecular alignment and also from the non-covalent interactions. The domination of a particular component indicates a substantial delocalization of charges in that direction.

  6. 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.

  7. A theoretical model for electromagnetic characterization of a spherical dust molecular cloud equilibrium structure

    CERN Document Server

    Borah, B

    2014-01-01

    A theoretical model is developed to study the equilibrium electromagnetic properties of a spherically symmetric dust molecular cloud (DMC) structure on the Jeans scale. It applies a technique based on the modified Lane-Emden equation (m-LEE). It considers an inhomogeneous distribution of dust grains in field-free hydrodynamic equilibrium configuration within the framework of exact gravito-electrostatic pressure balancing condition. Although weak relative to the massive grains, but finite, the efficacious inertial roles of the thermal species (electrons and ions) are included. A full portrayal of the lowest-order cloud surface boundary (CSB) and associated parameter signatures on the Jeans scale is made numerically for the first time. The multi-order extremization of the m-LEE solutions specifies the CSB at a radial point m relative to the centre. It gets biased negatively due to the interplay of plasma-boundary wall interaction (global) and plasma sheath-sheath coupling (local) processes. The CSB acts as an i...

  8. A theoretical model for electromagnetic characterization of a spherical dust molecular cloud equilibrium structure

    Science.gov (United States)

    Borah, B.; Karmakar, P. K.

    2015-10-01

    A theoretical model is developed to study the equilibrium electromagnetic properties of a spherically symmetric dust molecular cloud (DMC) structure on the Jeans scales of space and time. It applies a new technique based on the modified Lane-Emden equation (m-LEE) of polytropic configuration. We consider a spatially inhomogeneous distribution of the massive dust grains in hydrodynamic equilibrium in the framework of exact gravito-electrostatic pressure balancing condition. Although weak relative to the massive grains, but non-zero finite, the efficacious inertial roles of the thermal species (electrons and ions) are included. A full portrayal of the lowest-order cloud surface boundary (CSB) and associated significant parameters is numerically presented. The multi-order extremization of the m-LEE solutions specifies the CSB existence at a radial point 8.58 ×1012 m relative to the center. It is shown that the CSB gets biased negatively due to the interplay of plasma-boundary wall interaction (global) and plasma sheath-sheath coupling (local) processes. It acts as an interfacial transition layer coupling the bounded and unbounded scale-dynamics of the cloud. The geometrical patterns of the bi-scale plasma coupling are elaborately analyzed. Application of our technique to neutron stars, other observed DMCs and double layers is stressed together with possible future expansion.

  9. A theoretical model for optical oximetry at the capillary-level by optical coherence tomography (Conference Presentation)

    Science.gov (United States)

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

    2017-02-01

    Oxygen saturation (sO2) of 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 red blood cells (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. Here we provide a theoretical model to calculate the backscattering spectra of single RBCs based on the first-order Born approximation, considering the orientation, size variation, and deformation of RBCs. 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 deformations of RBCs, allowing the sO2 of individual RBCs in capillaries to be characterized. The theoretical model is verified by Mie theory and experiments using visible light optical coherence tomography (vis-OCT). Thus, 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 by backscattering-based imaging modalities, challenging the popular view that such measurements are impossible at the single-capillary level. This is promising for in vivo backscattering-based optical oximetry at the single-capillary level, to measure local capillary sO2 for early diagnosis, progression monitoring, and treatment evaluation of diabetic retinopathy and cancer.

  10. Revised level structure of Te120

    Science.gov (United States)

    Nag, Somnath; Singh, Purnima; Singh, A. K.; Bürger, A.; Carpenter, M. P.; Chmel, S.; Fallon, P.; Hagemann, G. B.; Herskind, B.; Hübel, H.; Janssens, R. V. F.; Juhász, K.; Khoo, T. L.; Kondev, F. G.; Korichi, A.; Lauritsen, T.; Nyakó, B. M.; Ragnarsson, I.; Rogers, J.; Sletten, G.; Timár, J.; Wilson, A. N.; Zhu, S.

    2014-09-01

    The level scheme of the nucleus Te120, populated in the reaction Se80(Ca48,α4n), was reinvestigated using γ-ray coincidence data measured with the Gammasphere spectrometer. Previously, five high-spin rotational bands were discovered in this nucleus. The present reinvestigation revealed that the decay of band b1 is more complex than suggested in the earlier work and that it cannot be uniquely determined. Furthermore, a number of new transitions are added to the level scheme. The implications for the spin assignments and excitation energies of the five bands and for comparisons with cranked Nilsson-Strutinsky calculations are discussed.

  11. Theoretical studies of the defect structures for the two Cr3+ centers in KCl

    Science.gov (United States)

    Liu, Xu-Sheng; Wu, Shao-Yi; Wu, Li-Na; Zhang, Li-Juan; Guo, Jia-Xing; Dong, Hui-Ning

    2017-06-01

    The spin Hamiltonian (SH) parameters (i.e. the zero-field splitting parameters (ZFSPs) and g factors) and local structures of the two Cr3+ centers I and II at room temperature in KCl single crystals are theoretically investigated from the perturbation calculations for a rhombically distorted octahedral 3d3 cluster. The impurity systems are attributed to the doped Cr(CN)63- groups into KCl replacing the host KCl65- ones, associated with two nearest neighbor potassium vacancies VK in [011] and [ 0 1 bar 1 bar ] axes in center I and one nearest neighbor VK along [ 0 1 bar 1 ] and another next-nearest neighbor VK along [100] axis in center II, respectively. In center I, the four coplanar and two axial ligands CN- undergo the shifts ∆R1 (≈0.0044 nm) away from the VK and ∆R2‧ (≈0.0144 nm) away from the central ion along Z axis, respectively, because of the electrostatic interactions. In center II, the impurity Cr3+ is found to undergo the shift ∆RC (≈0.0063 nm) towards the nearest neighbor VK along [ 0 1 bar 1 ] axis, while the two ligands in [001] and [ 0 1 bar 0 ] axes closest to the VK undergo the shifts ∆R1 (≈0.0081 nm) away from the respective VK, and the ligand intervening in the VK and the central ion experiences the shift ∆R2 (≈0.0238 nm) away from the VK along [100] axis. The charge-transfer (CT) contributions to g-shifts are found to be opposite in sign and more than half (characterized by the ratios |ΔgCT/ΔgCF|>50%) in magnitude compared with the CF ones for both centers. The local structures and the microscopic mechanisms of the relevant impurity and ligand shifts are discussed for the two centers.

  12. 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,

  13. 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

  14. Theoretical and Methodological Approaches to Research of International Labor Migration at the Domestic Regions Level

    Directory of Open Access Journals (Sweden)

    Rubinskaya Eteri, D.

    2016-03-01

    Full Text Available State and socio-economic status of Russian regions are updated by the need to develop of contemporary approaches to the problem of an effective regional policy, including migration policy, not only at state level but also at the level of federal districts. In each region of the Russian Federation a specific migration situation is formed, which is caused not only by huge territory with a variety of climatic conditions, but also socio-economic differentiation of regions, different attractiveness for living and working for labor migrants. Based on the statistical indicators analysis of federal districts, the paper examines the relationship between migration attractiveness of the area, the level of development of forms of foreign economic activity in the regions and, as a result, the socioeconomic development of the Federal District. It is argued that the implementation of migration policies at the level of federal districts should be carried out taking into account the features of economic development, as well as the capabilities and interests of all subjects included in the District, which in turn will provide synergistic effect in the united area of subjects.

  15. Quantitative structure-activity relationship modeling of polycyclic aromatic hydrocarbon mutagenicity by classification methods based on holistic theoretical molecular descriptors.

    Science.gov (United States)

    Gramatica, Paola; Papa, Ester; Marrocchi, Assunta; Minuti, Lucio; Taticchi, Aldo

    2007-03-01

    Various polycyclic aromatic hydrocarbons (PAHs), ubiquitous environmental pollutants, are recognized mutagens and carcinogens. A homogeneous set of mutagenicity data (TA98 and TA100,+S9) for 32 benzocyclopentaphenanthrenes/chrysenes was modeled by the quantitative structure-activity relationship classification methods k-nearest neighbor and classification and regression tree, using theoretical holistic molecular descriptors. Genetic algorithm provided the selection of the best subset of variables for modeling mutagenicity. The models were validated by leave-one-out and leave-50%-out approaches and have good performance, with sensitivity and specificity ranges of 90-100%. Mutagenicity assessment for these PAHs requires only a few theoretical descriptors of their molecular structure.

  16. Experimental and theoretical DFT studies of structure, spectroscopic and fluorescence properties of a new imine oxime derivative

    Science.gov (United States)

    Kaya, Yunus; Yilmaz, Veysel T.; Arslan, Taner; Buyukgungor, Orhan

    2012-09-01

    A new imine oxime, (1E,2E)-phenyl-[(1-phenylethyl)imino]-ethanal oxime (I), is synthesized and characterized. The title compound crystallizes in the monoclinic space group P21/c with a = 12.3416(7), b = 9.5990(6), c = 11.9750(7), β = 92.417(4) and Z = 4. Crystallographic, vibrational (IR), and NMR (1H and 13C chemical shifts) data are compared with the results of density functional theory (DFT) method at the B3LYP/6-311++G(d,p) level. The structure of I is stabilized by intermolecular Osbnd H⋯N hydrogen bonds. The theoretical calculations show that the compound exhibits a number of isomers, and the molecular geometry of the most stable optimized isomer (s-trans-E,E) can well reproduce the X-ray structure. The calculated vibrational bands and NMR chemical shifts are consistent with the experimental results. The NBO/NPA atomic charges are performed to explore the possible coordination modes of the compound. The electronic (UV-vis) and photoluminescence spectra calculated using the TD-DFT method are correlated to the experimental spectra. The DMSO solutions of I are fluorescent at room temperature. The assignment and analysis of the frontier HOMO and LUMO orbitals indicates that both absorption and emission bands are originated mainly from the π-π* transitions.

  17. Experimental and theoretical study of the electronic structure of single-crystal BaBiO3

    Science.gov (United States)

    Balandeh, Shadi; Green, Robert J.; Foyevtsova, Kateryna; Chi, Shun; Foyevtsov, Oleksandr; Li, Fengmiao; Sawatzky, George A.

    2017-10-01

    High quality single crystals of BaBiO3 were grown by congruent melting technique and characterized with x-ray diffraction, x-ray photoemission, and transport property studies. The perovskite oxide BaBiO3 is a negative charge transfer gap high Tc oxide parent superconducting compound exhibiting self-doping of holes into the oxygen 2 p band. We study the low energy scale valence and conduction bands in detail from both a theoretical perspective as well as through x ray, absorption/emission, and photoelectron spectroscopies. X-ray spectroscopy verifies the results of density functional theory (DFT) regarding the overall band structure featuring strong O 2 p character of the empty antibonding combination of the hybridized Bi 6 s and O 2 p states. From the analysis of the core level line shapes we conclude that the dominant O 2 p -Bi 6 s hybridization energy scale determines the low energy scale electronic structure. This analysis provides further insight into the importance of self-doped oxygen 2 p states in this high Tc family of oxides.

  18. Theoretical Studies of Electronic Structure and Photophysical Properties of a Series of Indoline Dyes with Triphenylamine Ligand

    Directory of Open Access Journals (Sweden)

    Xue-Feng Ren

    2015-01-01

    Full Text Available To design efficient organic sensitizer, a series of D-π-A indoline dyes with different donor parts have been investigated by density functional theory (DFT and time-dependent DFT (TD-DFT approach. The molecular geometries, frontier molecular orbitals, and absorption spectra of these dyes have been systematically investigated to provide comprehensive understanding of the structure-property relationships. Compared with D149, our designed dyes have proper HOMO and LUMO energy level, narrowed HOMO-LUMO energy gap, and broadened absorption band by introducing the N(CH32 and N(phenyl2 groups at the donor part. Furthermore, the dimeric dyes and dye-(TiO26 systems have been optimized by DFT method to simulate the intermolecular interactions, as well as interaction between the dyes dimmers and semiconductor interface, respectively. Through the analyses of absorption energies (Eads, energy levels of the HOMO and LUMO, light harvesting efficiency (LHE, and the driving force of electrons injections (ΔGinject, it is found that the designed dyes should have improved optical properties by importing the N(CH32 group. This work is hoped to provide a theoretical guiding role in design of new dyes for dye-sensitized solar cells.

  19. 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

  20. High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K

    Science.gov (United States)

    Nguyen, Thanh Lam; Stanton, John F.

    2017-10-01

    Hydrogen abstraction from NH3 by OH to produce H2O and NH2—an important reaction in combustion of NH3 fuel—was studied with a theoretical approach that combines high level quantum chemistry and advanced chemical kinetics methods. Thermal rate constants calculated from first principles agree well (within 5%-20%) with available experimental data over a temperature range that extends from 200 to 2500 K. Quantum mechanical tunneling effects were found to be important; they lead to a decided curvature and non-Arrhenius behavior for the rate constant.

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

    KAUST Repository

    Wang, Haitao

    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

  2. Mechanisms Underlying the Emergence of Post-acidosis Arrhythmia at the Tissue Level: A Theoretical Study

    Science.gov (United States)

    Bai, Jieyun; Yin, Renli; Wang, Kuanquan; Zhang, Henggui

    2017-01-01

    Acidosis has complex electrophysiological effects, which are associated with a high recurrence of ventricular arrhythmias. Through multi-scale cardiac computer modeling, this study investigated the mechanisms underlying the emergence of post-acidosis arrhythmia at the tissue level. In simulations, ten Tusscher-Panfilov ventricular model was modified to incorporate various data on acidosis-induced alterations of cellular electrophysiology and intercellular electrical coupling. The single cell models were incorporated into multicellular one-dimensional (1D) fiber and 2D sheet tissue models. Electrophysiological effects were quantified as changes of action potential profile, sink-source interactions of fiber tissue, and the vulnerability of tissue to the genesis of unidirectional conduction that led to initiation of re-entry. It was shown that acidosis-induced sarcoplasmic reticulum (SR) calcium load contributed to delayed afterdepolarizations (DADs) in single cells. These DADs may be synchronized to overcome the source-sink mismatch arising from intercellular electrotonic coupling, and produce a premature ventricular complex (PVC) at the tissue level. The PVC conduction can be unidirectionally blocked in the transmural ventricular wall with altered electrical heterogeneity, resulting in the genesis of re-entry. In conclusion, altered source-sink interactions and electrical heterogeneity due to acidosis-induced cellular electrophysiological alterations may increase susceptibility to post-acidosis ventricular arrhythmias. PMID:28424631

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

    DEFF Research Database (Denmark)

    Shahim, Nazli; Møller, Charles

    2013-01-01

    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....... 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....

  4. Theoretical studies on the molecular structure, conformational preferences, topological and vibrational analysis of allicin

    Science.gov (United States)

    Durlak, Piotr; Berski, Sławomir; Latajka, Zdzisław

    2016-01-01

    The molecular structure, conformational preferences, topological and vibrational analysis of allicin has been investigated at two different approaches. Calculations have been carried out on static (DFT and MP2) levels with an assortment of Dunning's basis sets and dynamic CPMD simulations. In this both case within the isolated molecule approximation. The results point out that at least twenty different conformers coexist on the PES as confirmed by the flexible character of this molecule. The topological analysis of ELF showed very similar nature of the Ssbnd S and Ssbnd O bonds. The infrared spectrum has been calculated, and a comparative vibrational analysis has been performed.

  5. Theoretical realization of dynamically tunable double plasmonically induced transparency in a graphene-based waveguide structure

    Science.gov (United States)

    Zhang, Zhengren; Fan, Yuancheng; Long, Yang; Yin, Pengfei

    2017-10-01

    A graphene-based waveguide coupled with radiative and subradiant graphene ribbon resonators is proposed to represent the four-level energy diagram in conventional atomic systems and demonstrate a new realization of dynamically tunable double plasmonically induced transparency (DPIT). The radiative resonator is achieved with the help of direct coupling from the graphene waveguide while indirect coupling is relied for the subradiant resonator. By combining the numerical simulation results and the dressed theory, the physical mechanism behind the DPIT is presented in detail. The DPIT phenomenon is derived from the mode splitting caused by the phase-coupled effects. By controlling the Fermi energy level of graphene ribbon, the double transparency windows can be dynamically tuned. The proposed structure may find its application in optical communication or other novel terahertz integrated optical circuits and devices.

  6. Theoretical study on fulvic acid structure, conformation and aggregation. A molecular modelling approach.

    Science.gov (United States)

    Alvarez-Puebla, R A; Valenzuela-Calahorro, C; Garrido, J J

    2006-04-01

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

  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. Personality Structure and Interpersonal Problems: A Theoretically-Guided Item Analysis of the Inventory of Interpersonal Problems.

    Science.gov (United States)

    Gurtman, Michael B.

    1995-01-01

    The empirical structure of the item set from the Inventory of Interpersonal Problems was examined in the context of the interpersonal circumplex and Big Five factors of personality using results from 1,093 undergraduates. Results support using a theoretically guided empirical analysis rather than blind analysis of empirical methods. (SLD)

  9. Au36(SPh)24 nanomolecules: X-ray crystal structure, optical spectroscopy, electrochemistry, and theoretical analysis.

    Science.gov (United States)

    Nimmala, Praneeth Reddy; Knoppe, Stefan; Jupally, Vijay Reddy; Delcamp, Jared H; Aikens, Christine M; Dass, Amala

    2014-12-11

    The physicochemical properties of gold:thiolate nanomolecules depend on their crystal structure and the capping ligands. The effects of protecting ligands on the crystal structure of the nanomolecules are of high interest in this area of research. Here we report the crystal structure of an all aromatic thiophenolate-capped Au36(SPh)24 nanomolecule, which has a face-centered cubic (fcc) core similar to other nanomolecules such as Au36(SPh-tBu)24 and Au36(SC5H9)24 with the same number of gold atoms and ligands. The results support the idea that a stable core remains intact even when the capping ligand is varied. We also correct our earlier assignment of "Au36(SPh)23" which was determined based on MALDI mass spectrometry which is more prone to fragmentation than ESI mass spectrometry. We show that ESI mass spectrometry gives the correct assignment of Au36(SPh)24, supporting the X-ray crystal structure. The electronic structure of the title compound was computed at different levels of theory (PBE, LDA, and LB94) using the coordinates extracted from the single crystal X-ray diffraction data. The optical and electrochemical properties were determined from experimental data using UV-vis spectroscopy, cyclic voltammetry, and differential pulse voltammetry. Au36(SPh)24 shows a broad electrochemical gap near 2 V, a desirable optical gap of ∼1.75 eV for dye-sensitized solar cell applications, as well as appropriately positioned electrochemical potentials for many electrocatalytic reactions.

  10. 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.

  11. Structural and theoretical study of six dinuclear Co(II), Ni(II), Cu(II ...

    African Journals Online (AJOL)

    2,1-diyl)dibenzenesulfonic acid (PDHPDDDBSA) have been synthesised and characterized by elemental, analytical, conductivity measurement, magnetic moments, spectral, thermal, X-ray diffraction (powder pattern) and theoretical methods.

  12. Ion aggregation in high salt solutions. IV. Graph-theoretical analyses of ion aggregate structure and water hydrogen bonding network

    Science.gov (United States)

    Choi, Jun-Ho; Cho, Minhaeng

    2015-09-01

    Ions in high salt solutions form a variety of ion aggregates, from ion pairs to clusters and networks. Their influences on water hydrogen bonding (H-bonding) network structures have long been of great interest. Recently, we have shown that the morphological structures of ion aggregates can be analyzed by using a spectral graph analysis theory, where each ion cluster or ion network is represented by a properly defined graph with edges and vertices. Here, to further examine the network properties of ion aggregates and water H-bonding networks in high salt solutions, we consider a few representative graph-theoretical descriptors: clustering coefficient, minimum path length, global efficiency, and degree distribution of ion aggregates. From the molecular dynamics trajectories, these graph theoretical properties of ion aggregates and water structures in NaCl and kosmotropic solutions are calculated and shown to be strongly dependent on the two types of ion aggregate structures, i.e., ion cluster and ion network. Ion clusters in high NaCl solutions exhibit typical behaviors of scale free network. The corresponding graph theoretical properties of ion networks in high KSCN solutions are notably different from those of NaCl ion clusters and furthermore they are very similar to those of water hydrogen-bonding network. The present graph-theoretical analysis results indicate that the high solubility limits of KSCN and other ion-network-forming salts might originate from their ability to form a large scale morphological network that can be intertwined with co-existing water H-bonding network. Furthermore, it is shown that the graph-theoretical properties of water H-bonding network structures do not strongly depend on the nature of dissolved ions nor on the morphological structures of ion aggregates, indicating that water's H-bonding interaction and network-forming capability are highly robust. We anticipate that the present graph-theoretical analysis results of high salt

  13. Ion aggregation in high salt solutions. IV. Graph-theoretical analyses of ion aggregate structure and water hydrogen bonding network.

    Science.gov (United States)

    Choi, Jun-Ho; Cho, Minhaeng

    2015-09-14

    Ions in high salt solutions form a variety of ion aggregates, from ion pairs to clusters and networks. Their influences on water hydrogen bonding (H-bonding) network structures have long been of great interest. Recently, we have shown that the morphological structures of ion aggregates can be analyzed by using a spectral graph analysis theory, where each ion cluster or ion network is represented by a properly defined graph with edges and vertices. Here, to further examine the network properties of ion aggregates and water H-bonding networks in high salt solutions, we consider a few representative graph-theoretical descriptors: clustering coefficient, minimum path length, global efficiency, and degree distribution of ion aggregates. From the molecular dynamics trajectories, these graph theoretical properties of ion aggregates and water structures in NaCl and kosmotropic solutions are calculated and shown to be strongly dependent on the two types of ion aggregate structures, i.e., ion cluster and ion network. Ion clusters in high NaCl solutions exhibit typical behaviors of scale free network. The corresponding graph theoretical properties of ion networks in high KSCN solutions are notably different from those of NaCl ion clusters and furthermore they are very similar to those of water hydrogen-bonding network. The present graph-theoretical analysis results indicate that the high solubility limits of KSCN and other ion-network-forming salts might originate from their ability to form a large scale morphological network that can be intertwined with co-existing water H-bonding network. Furthermore, it is shown that the graph-theoretical properties of water H-bonding network structures do not strongly depend on the nature of dissolved ions nor on the morphological structures of ion aggregates, indicating that water's H-bonding interaction and network-forming capability are highly robust. We anticipate that the present graph-theoretical analysis results of high salt

  14. Landscape-Level Forest Structural Pattern In The Udzungwa ...

    African Journals Online (AJOL)

    Information on the relationship between topography and landscape-level forest structural pattern is important in formulation of policies for landscape development. This study was conducted to investigate the influence of topographic indices on the landscape-level forest structural pattern in Udzungwa Mountains, Iringa ...

  15. 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.)

  16. Synthesis, crystal structure, biological activity and theoretical calculations of novel isoxazole derivatives

    Science.gov (United States)

    Jin, R. Y.; Sun, X. H.; Liu, Y. F.; Long, W.; Chen, B.; Shen, S. Q.; Ma, H. X.

    2016-01-01

    Series of isoxazole derivatives were synthesized by substituted chalcones and 2-chloro-6-fluorobenzene formaldehyde oxime with 1,3-dipolar cycloaddition. The target compounds were determined by melting point, IR, 1H NMR, elemental analyses and HRMS. The crystal structure of compound 3a was detected by X-ray diffraction and it crystallizes in the triclinic space group p2(1)/c with z = 4. The molecular geometry of compound 3a was optimized using density functional theory (DFT/B3LYP) method with the 6-31G+(d,p) basis set in the ground state. From the optimized geometry of the molecule, FT-IR, FT-Raman, HOMO-LUMO and natural bond orbital (NBO) were calculated at B3LYP/6-31G+(d,p) level. Finally, the antifungal activity of the synthetic compounds were evaluated against Pythium solani, Gibberella nicotiancola, Fusarium oxysporium f.sp. niveum and Gibberella saubinetii.

  17. 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.

  18. The Theoretical Foundations of Enhancing the Degree of Survivability of the Fuzzy Network of Airports up to the Specified Level

    Directory of Open Access Journals (Sweden)

    Oleshko Tamara I.

    2017-03-01

    Full Text Available The article provides the theoretical foundations of building a graph model of the survivability of a fuzzy network in terms of the theory of fuzzy sets of the second type. The possibility and the correctness of generalizing the concept of the fuzzy graph in terms of presentation of the set of n-ary relations for an arbitrary finite n ? ? have been studied. Definitions of the fuzzy hypergraph have been introduced. The natural spread of the concept of the degree of survivability on the hypergraph has been displayed. The main cases of reducing the survivability of the fuzzy oriented graph have been specified. Analyzes of the task of increasing the degree of survivability of a fuzzy transportation network by the criterion of least cost and its interpretation in the matters of air transportation have been carried out. The authors suggest a modification of the known algorithm that allows to increase the sum value of the functions of membership of the fuzzy graph edges so that its survivability can reach the desired value. It has been substantiated that, using the considered theoretical foundations, the proposed algorithm allows to enhance the degree of survivability of the fuzzy network of airports up to the specified level.

  19. An evaluation of information-theoretic methods for detecting structural microbial biosignatures.

    Science.gov (United States)

    Wagstaff, Kiri L; Corsetti, Frank A

    2010-05-01

    The first observations of extraterrestrial environments will most likely be in the form of digital images. Given an image of a rock that contains layered structures, is it possible to determine whether the layers were created by life (biogenic)? While conclusive judgments about biogenicity are unlikely to be made solely on the basis of image features, an initial assessment of the importance of a given sample can inform decisions about follow-up searches for other types of possible biosignatures (e.g., isotopic or chemical analysis). In this study, we evaluated several quantitative measures that capture the degree of complexity in visible structures, in terms of compressibility (to detect order) and the entropy (spread) of their intensity distributions. Computing complexity inside a sliding analysis window yields a map of each of these features that indicates how they vary spatially across the sample. We conducted experiments on both biogenic and abiogenic terrestrial stromatolites and on laminated structures found on Mars. The degree to which each feature separated biogenic from abiogenic samples (separability) was assessed quantitatively. None of the techniques provided a consistent, statistically significant distinction between all biogenic and abiogenic samples. However, the PNG compression ratio provided the strongest distinction (2.80 in standard deviation units) and could inform future techniques. Increasing the analysis window size or the magnification level, or both, improved the separability of the samples. Finally, data from all four Mars samples plotted well outside the biogenic field suggested by the PNG analyses, although we caution against a direct comparison of terrestrial stromatolites and martian non-stromatolites.

  20. 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.

  1. Theoretical investigations of the thermochemistry, structures, and internal rotation of conjugated polyynes

    Science.gov (United States)

    Jarowski, Peter D.

    isodesmic equations with CBS-RAD data and also with the block localized wavefunction (BLW) method. The new estimates give essentially the same vinyl (22.3 kcal/mol) and ethynyl (21.9 kcal/mol) stabilization energies in the allyl and propargyl radicals, contrary to conventional evaluations. Likewise, the vinyl and ethynyl stabilizations in di-substituted and tri-substituted radicals are similar. These conclusions are corroborated with the block localized wavefunction (BLW) method, which is used to analyze resonance stabilization energies in the radical systems and hyperconjugative stabilization energies in the reference hydrocarbons. Chapter 3 presents the structures, heats of formation, and strain energies of diacetylene (buta-1,3-diynediyl) expanded molecules computed with ab initio and molecular mechanics calculations. Expanded cubane, prismane, tetrahedrane, and expanded monocyclics and bicyclics were optimized at the HF/6-31G(d) and B3LYP/6-31G(d) levels. The heats of formation of these systems were obtained from isodesmic equations at the HF/6-31G(d) level. Heats of formation were also calculated from Benson group equivalents. The strain energies of these expanded molecules were estimated by several independent methods. An adapted MM3* molecular mechanics force field, specifically parameterized to treat conjugated acetylene units, was employed for one measure of strain energy and as an additional method for structural analysis. Expanded dodecahedrane and icosahedrane were calculated by this method. Expanded molecules were considered structurally in the context of their potential material applications. Chapter 4 addresses the computation of the rotational barriers of substituted ethynlene and butatriene as well as their geometric and electronic structures. The barriers to internal rotation of methylated, ethynylated, and vinylated butatrienes and alkenes were calculated at the CASPT2/6-31G(d)//B3LYP/6-31G(d) level. Calculated butatriene rotational barriers are lower

  2. Vitamin C: an experimental and theoretical study on the gas-phase structure and ion energetics of protonated ascorbic acid.

    Science.gov (United States)

    Ricci, Andreina; Pepi, Federico; Cimino, Paola; Troiani, Anna; Garzoli, Stefania; Salvitti, Chiara; Di Rienzo, Brunella; Barone, Vincenzo

    2016-12-01

    In order to investigate the gas-phase mechanisms of the acid catalyzed degradation of ascorbic acid (AA) to furan, we undertook a mass spectrometric (ESI/TQ/MS) and theoretical investigation at the B3LYP/6-31 + G(d,p) level of theory. The gaseous reactant species, the protonated AA, [C 6 H 8 O 6 ]H + , were generated by electrospray ionization of a 10 -3  M H 2 O/CH 3 OH (1 : 1) AA solution. In order to structurally characterize the gaseous [C 6 H 8 O 6 ]H + ionic reactants, we estimated the proton affinity and the gas-phase basicity of AA by the extended Cooks's kinetic method and by computational methods at the B3LYP/6-31 + G(d,p) level of theory. As expected, computational results identify the carbonyl oxygen atom (O2) of AA as the preferred protonation site. From the experimental proton affinity of 875.0 ± 12 kJ mol -1 and protonation entropy ΔS p 108.9 ± 2 J mol -1  K -1 , a gas-phase basicity value of AA of 842.5 ± 12 kJ mol -1 at 298 K was obtained, which is in agreement with the value issuing from quantum mechanical computations. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  3. Theoretical studies of the g factors and local structure for Pt 3 in -Al ...

    Indian Academy of Sciences (India)

    3 are theoretically investigated from the perturbation formulas of the factors for a 57 ion in trigonal symmetry. The Pt3+ impurity is found to experience an outward displacement by about 0.18 Å away from the centre of the oxygen ...

  4. 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...

  5. 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...

  6. 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

  7. 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

  8. Theoretical studies of the g factors and local structure for Pt in α-Al2O3

    Indian Academy of Sciences (India)

    Theoretical studies of the g factors and local structure for Pt. 3+ in α-Al2O3. Z H ZHANG1, SYWU1,2,∗. , S X ZHANG1 and L L LI1. 1Department of Applied Physics, University of Electronic Science and Technology of China,. Chengdu 610054, People's Republic of China. 2International Centre for Materials Physics, Chinese ...

  9. The Branch of Theoretical Analysis and Application Research on Grid String Structure

    Directory of Open Access Journals (Sweden)

    Zhang Jiarui

    2016-01-01

    Full Text Available According to the ideas of the beam string structure, to stress structure is put forward, this is a very flexible cable for joined the rigid grid and support. This is the grid string branch structure. String branch established grid computing model. Static and dynamic characteristics of structure, it shows the different prestressing is analyzed. Through the analysis of structure displacement and internal force of the rod is according to the prestressing value obviously improved. Prestress value is larger, the structure displacement and internal force of the lever is low. The characteristic of structural natural vibration almost no change, although prestress value is changing. When the structure analysis, the structural vibration response curve conforms to the general law. Node displacement response and lower chord node block effect did not happen.

  10. Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach.

    Science.gov (United States)

    Sviatenko, Liudmyla K; Gorb, Leonid; Hill, Frances C; Leszczynska, Danuta; Leszczynski, Jerzy

    2016-05-15

    Reduction and oxidation (redox) reactions are widely used for removal of nitrocompounds from contaminated soil and water. Structures and redox properties for complexes of nitrocompounds, such as 2,4,6-trinitrotoluene (TNT), 2,4-dinitrotoluene (DNT), 2,4-dinitroanisole (DNAN), and 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO), with common inorganic ions (Na(+) , Cl(-) , NO3-) were investigated at the SMD(Pauling)/PCM(Pauling)/MPWB1K/TZVP level of theory. Atoms in molecules (AIM) theory was applied to analyze the topological properties of the bond critical points involved in the interactions between the nitrocompounds and the ions. Topological analyses show that intermolecular interactions of the types O(N)…Na(+) , C-H…Cl(-) ( ONO2-), and C…Cl(-) ( ONO2-) may be discussed as noncovalent closed-shell interactions, while N-H···Cl(-) ( ONO2-) hydrogen bonds are partially covalent in nature. Complexation causes significant decrease of redox activity of the nitrocompounds. Analysis of the reduction potentials of the complexes obtained through application of the Pourbaix diagram of an iron/water system revealed that sodium complexes of NTO might be reduced by metallic iron. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  11. 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.

  12. Of Chains and Rings: Synthetic Strategies and Theoretical Investigations for Tuning the Structure of Silver Coordination Compounds and Their Applications

    Directory of Open Access Journals (Sweden)

    Tünde Vig Slenters

    2010-05-01

    Full Text Available Varying the polyethyleneglycol spacer between two (iso-nicotinic groups of the ligand systems, a large structural variety of silver coordination compounds was obtained, starting with zero-dimensional ring systems, via one-dimensional chains, helices and double-helices to two-dimensional polycatenanes. Theoretical calculations help to understand their formation and allow predictions in some cases. These structures can be tuned by careful design of the ligand, the use of solvent and the counter ions, influencing also other important properties such as light stability and solubility. The latter is important in the context of biomedical applications, using silver compounds as antimicrobial agents.

  13. 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....

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

    Science.gov (United States)

    Tsytovich, V. N.

    2015-02-01

    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

  15. 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.

  16. Theoretical and experimental study of structural slow light in a microfiber coil resonator.

    Science.gov (United States)

    Ma, Cheng-Ju; Ren, Li-Yong; Xu, Yi-Ping; Wang, Ying-Li; Zhou, Hong; Fu, Hai-Wei; Wen, Jin

    2015-06-20

    In this paper, a compact slow-light microfiber coil resonator (MCR) is fabricated and the slow-light properties of it are analyzed and tested. Based on coupled-wave theory, a theoretical model for describing the slow-light propagation in the MCR is established. Experimentally, the MCR slow-light element is fabricated and its relative slow-light time delay is measured. The group velocity of the light pulse in the MCR slow-light element can be reduced to about 0.47c (c is the speed of light in vacuum) and the shape of the light pulse passing through the MCR is well preserved.

  17. Structure-selectivity relationship in the cleavage of spirocyclopropyl oxindoles: An experimental and theoretical investigation

    Science.gov (United States)

    García-Vázquez, J. Benjamín; Bañuelos-Hernández, Angel E.; Trujillo-Serrato, Joel J.; Suárez-Castillo, Oscar R.; Ariza-Castolo, Armando; Morales-Ríos, Martha S.

    2017-10-01

    Heterogeneous catalytic hydrogenation of strained nitrile substituted spirocyclopropyl oxindoles in acetic anhydride, allowed to the regioselective formation of ring-opened 2-oxohomotryptamines accompanied by the ring-retained spirocyclopropyl acetamides as by products. The C3sbnd C9 bond fission would be induced by H atom attack via the plausible intermediacy of a stabilized benzolactam carbon-centered radical. The substituent effects on the stability of such radicals were analyzed in terms of the energy of SOMO orbitals, showing good agreement with σm Hammett constants. The theoretical results reflect experimental findings on the reactivity of the analyzed compounds.

  18. A theoretical study of the structure and protonation of Palbociclib (PD 0332991)

    Science.gov (United States)

    Alkorta, Ibon; Elguero, José

    2014-01-01

    The geometry, protonation and chemical shifts of the important new drug, Palbociclib (8-cyclopentyl-6-ethanoyl-5-methyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one), have been studied theoretically. The conclusion is that in the active site of its target enzyme, Palbociclib exists as a cation protonated on the nitrogen atom of the pyridine ring. The tautomerism of the neutral form in solution has also been determined indicating that it is a mixture of two imino tautomers in fast equilibrium.

  19. Vibrations and acoustic radiation of thin structures: physical basis, theoretical analysis and numerical methods

    National Research Council Canada - National Science Library

    Filippi, P

    2008-01-01

    ... . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1.1.1 General Considerations on Thin Structures . . . . . . . 1.1.2 Overview of the Energy Method . . . . . . . . . . . . . 1.2 Thin Plates...

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

    Directory of Open Access Journals (Sweden)

    Xiaoxiong Zha

    2016-03-01

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

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

    DEFF Research Database (Denmark)

    Rasmussen, Ole Horn

    Summary   This dissertation, "Evolution of Organic Agriculture within Frameworks of Structural Change and Transformation", represents a search for an understanding of the phenomenon of "Organic Agriculture". It is structured in six parts. In the first part, we investigate the agricultural economic...

  2. 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.

  3. Structural evolution behavior of manganese monophosphide under high pressure: experimental and theoretical study

    Science.gov (United States)

    Yu, Zhenhai; Wu, Wei; Lu, Pengchao; Zhao, Jinggeng; Cheng, Jinguang; Hu, Qingyang; Yuan, Ye; Li, Xin; Pei, Cuiying; Chen, Fengjiao; Yan, Zhipeng; Yan, Shuai; Yang, Ke; Sun, Jian; Luo, Jianlin; Wang, Lin

    2017-06-01

    The influence of external pressure on the structural properties of manganese monophosphides (MnP) at room temperature has been studied using in situ angle dispersive synchrotron x-ray powder diffraction (AD-XRD) with a diamond anvil cell. The crystal structure of MnP is stable between 0 to 15 GPa. However, the compressibility of b-axis is much larger than those of a- and c-axes. From this result we suggested that the occurrence of superconductivity in MnP was induced by suppression of the long-range antiferromagnetically ordered state rather than a structural phase transition. Furthermore, the present experimental results show that the Pnma phase of MnP undergoes a pressure-induced structural phase transition at ~15.0 GPa. This finding lighted up-to-date understanding of the common prototype B31 structure (Strukturbericht Designation: B31) in transition metal monophosphides. No additional structural phase transition was observed up to 35.1 GPa (Run 1) and 40.2 GPa (Run 2) from the present AD-XRD results. With an extensive crystal structure searching and ab initio calculations, we predict that MnP underwent two pressure-induced structural phase transitions of Pnma  →  P213 and P213  →  Pm-3m (CsCl-type) at 55.0 and 92.0 GPa, respectively. The structural stability and the electronic structures of manganese monophosphides under high pressure are also briefly discussed.

  4. Combined theoretical and experimental studies on the molecular structure, spectral and Hirshfeld surface studies of NLO tris(thiourea)zinc(II) sulfate crystals

    Science.gov (United States)

    Muthu, K.; Meenatchi, V.; Rajasekar, M.; Aditya Prasad, A.; Meena, K.; Agilandeshwari, R.; Kanagarajan, V.; Meenakshisundaram, SP.

    2015-07-01

    Transparent single crystals of tris(thiourea)zinc(II) sulfate (ZTS) were grown by slow evaporation technique at room temperature from an aqueous solution containing zinc sulfate and thiourea in the molar ratio 1:3. The experimental and theoretical studies on the molecular structure and vibrational spectra of ZTS were investigated by single crystal X-ray diffraction, FT-IR and density functional theory (DFT). The recorded X-ray diffraction bond parameters are compared with theoretical values calculated at B3LYP/LANL2DZ level. The observed vibrational patterns were compared with the computed wave numbers. The energy and oscillator strength calculated by TD-DFT results complement with the experimental findings. The first-order molecular hyperpolarizability, polarizability, dipole moment and HOMO-LUMO band gap energies were derived. The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO). Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density with molecular electrostatic potential (MEP) using the same level of basis set. Intermolecular hydrogen bonding was investigated by means of the Hirshfeld surfaces, and the role of the Nsbnd H⋯O interactions as driving force for crystal structure formation has been demonstrated. The percentages of hydrogen bonding interactions are analyzed by Fingerprint plots of Hirshfeld surface.

  5. 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.

  6. Theoretical study of the structural stability for fcc-CHx phases using density functional theory

    Directory of Open Access Journals (Sweden)

    M Dadsetani

    2011-09-01

    Full Text Available  Recently, a new carbon modification, namly n-diamond, have been reported, whose structure is still a matter of debate. It is important to note that the synthesis of n-diamond was carried out in the presence of hydrogen or methan. In this work we evaluate the structural stability of five fcc-CHx phases by means of first-principle calculation. The total energy is obtained as a function of the isotropic, tetragonal and rhombohedral deformations for the bulk structures. First, we analyze the C2H (cuprite, CH (zincblende, CH (rocksalt and CH2 (fluorite structures.It is found that the four systems show a minimum in the total energy for the isotropic and rhombohedral deformations, but are unstable against tetragonal deformation. In the second part, we explore the structural stability of CH2 in the pyrite structure. We find that CH2 (pyrite with the hydrogen atoms defined by the internal parameter u=0.35 and a lattice parameter of 3.766 Å is elastically stable, providing a possible explanation for the experimental observation of fcc-carbon in materials prepared in the presence of hydrogen or methan. In final, we calculate density of states, band structure and EELS spectrum of CH2 (pyrite and compare them with n-diamond.

  7. Theoretical study of molecular structures, vibrational and NMR spectra on azobenzene derivatives

    Science.gov (United States)

    Karakaya, M.; Ucun, F.

    2014-02-01

    In this study, we have calculated the most stable tautomeric forms and their ground state conformers of 2,4-dihydroxyazobenzene and 2,4-dihydroxy-6-methyl-4'-nitroazobenzene molecules. Calculations show that the most preferential tautomeric forms of these molecules are azo form for 2,4-dihydroxyazobenzene and hydrazo form for 2,4-dihydroxy-6-methyl-4'-nitroazobenzene. Vibrational frequencies, 1H and 13C NMR shifts of ground state conformers of stable tautomeric forms of the molecules have been calculated by using density functional theory-B3LYP method with 6-311G(d,p) basis set. All assignments of theoretical frequencies have been performed by potential energy distribution analysis. Calculated spectral results are in a good agreement with the corresponding experimental data.

  8. 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)

    Pablo Gutierrez

    2001-04-01

    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.

  9. Fish stock assessment under data limitations developing a new method based on a size-structured theoretical ecology framework

    DEFF Research Database (Denmark)

    Kokkalis, Alexandros

    for fish stocks that are not assessed. The goal of the thesis is to develop a new data-limited stock assessment method that is: rooted in theoretical ecology, requires only information about the size composition of the catch or surveys (i.e. aging is not required), and does not require time......-series. The method provides estimates of fishing mortality and the FMSY reference point, it is tested and validated, and is implemented as software package making it easy to use by stakeholders of different levels. The basis of the method is a size-based theoretical ecology framework that describes exploited fish...... catch is known, important quantities about the stock (e.g. biomass of spawners, recruitment) can be quantified. The method is tested using simulated data and validated using a subset of available data from data-rich fish stocks. The implementation of the method as a software package in the R programming...

  10. Structures and stabilities of small Co clusters on a Cu(111) surface: A theoretical study

    Science.gov (United States)

    Huang, R. Z.; Chen, C.; Li, C. M.; Jiang, C. H.; Zhang, R. J.; Gao, Y.

    2017-10-01

    Structures and relative stabilities of small Con clusters (n = 1-12) on a Cu(111) surface are studied using molecular dynamics simulations. It is shown that the supported clusters are all in two-dimensional island structures of the edges forming square microfacets (A step) and/or triangular microfacets (B step) with the substrate. For non-magic-number clusters, the lowest energy structures are the ones of the edges with more A steps and the most unstable structures are the ones of the edges with only A steps or B steps due to the lattice mismatch of the Con/Cu(111) system. Magic number clusters are truncated triangular or elongated shapes with a closed atomic shell and maximum nearest-neighbor bonds. In addition, the anomalous mobility is found for Co3 and Co6 clusters in the diffusion processes of these clusters. The concerted translation and rotation movements are responsible for their special diffusion behaviors.

  11. Theoretical investigations on the structure of copper catalysts at zinc oxide surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Hiller, Bjoern; Behler, Joerg [Lehrstuhl fuer Theoretische Chemie, Ruhr-Universitaet Bochum (Germany)

    2011-07-01

    The Cu rate at ZnO system is an important catalyst, e.g. in methanol synthesis. From experiments it is known that the structure of the copper particles strongly depends on the gas phase composition. In addition there is some evidence for strong interactions between the copper particles and the oxide support. To understand this system it is crucial to investigate the structure of the involved copper surfaces in different gaseous environments and the structure of the interface between the copper particles and the zinc oxide support. Using density-functional theory we determine the relative stabilities of a variety of possible oxygen and hydrogen adsorbate phases on copper surfaces to predict the shape of copper clusters under catalytic conditions. Moreover some results concerning the structure of the interface between copper and zinc oxide are presented.

  12. 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.

  13. Theoretical study of the thermally induced structural fluctuations in sub-nanometre size gold clusters

    Science.gov (United States)

    Cabrera-Trujillo, José Manuel; Martín Montejano-Carrizales, Juan; Aguilera-Granja, Faustino; Posada-Amarillas, Álvaro

    2015-07-01

    A reactive potential model and the classical molecular dynamics method (RMD) have been used to study the structure and energetics of sub-nanometre size gold clusters through well-known structural models reported in the literature for AuN, with N = 19, 20 and 21 atoms. After several simulated-annealing simulations for temperatures up to 1500 K, the AuN clusters clearly evolve to well-defined structures at room temperature. For the studied gold clusters, the low-lying structures are single- and double-icosahedra with mobile atoms on the surface, in agreement with experimental results on sub-nanometre size gold clusters exhibiting shape oscillations at room temperature and also with those involved in the design of molecules based on gold superatoms [J.-I. Nishigaki, K. Koyasu, T. Tsukuda, Chem. Rec. 14, 897 (2014)]. The evolution of the structural stability of the AuN clusters under exceptional thermal conditions is analysed by comparing the size and temperature variations of the centrosymmetry parameter and the potential energy. A key understanding of the various possible structural changes undergone by these tiny particles is thus developed. The usefulness of the RMD to study nanometre or sub-nanometre size gold clusters is shown.

  14. [Secondary structure changes of insulin induced by PEF exposure at different temperatures using Raman spectra and theoretical model analysis].

    Science.gov (United States)

    Pei, Jian; Xie, Tao-Rong; Yan, Zhe; Chen, Shu-De; Qiao, Deng Jiang

    2011-06-01

    Recently, biological effects induced by weak electromagnetic fields have been a public concern. Our previous study found temperature and electromagnetic field co-effects on insulin conformation. Therefore, in the present study, Raman spectroscopy was employed to investigate the secondary structure changes of insulin molecule induced by pulsed electric field (PEF) exposure at various temperatures. The content changes in alpha helix of insulin were obtained. Then, protein helix-random coil transition model was used to quantitatively study the experimental results. The theoretical model could figure out the effect of PEF on alpha helix contents of insulin at different temperatures. The protein secondary structure transits from helix to random coil evoked by PEF exposure and change of thermodynamic environment, which could explain the reason for the decline of alpha helix content of insulin caused by PEF exposure together with temperature rising. The results offer experimental basis and theoretical reference for further study of the mechanism of nonthermal effects of weak electromagnetic fields on biological molecule secondary structure.

  15. 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…

  16. Vibration-Based Structural Health Monitoring: Theoretical Foundations and Experimental Validation on Reinforced Concrete Beams

    Directory of Open Access Journals (Sweden)

    Anthony Nkem Ede

    2015-09-01

    Full Text Available Quick identification of damages in structures is of great importance to engineers. Among the various techniques available for the evaluation of reinforced concrete structural integrity, non-destructive tests method remain a viable one as its use can lead to speedy decisions that bring savings on repairs or replacement of damaged reinforced concrete structures. This research uses modal parameter-based non- destructive tests to assess damages in reinforced concrete beams under static load. Four-point static loadings were applied to the 3 RC beams to induce three damage scenarios. After each static loading, a dynamic test was performed to access the degree of stiffness degradation. Modal frequencies and mode shapes obtained depicts clearly the stiffness degradations of the beams as the severity of damages on the beams became more pronounced. Results obtained showed that the research procedure adopted is a smart approach for damage assessment in reinforced concrete elements.

  17. AB Initio Protein Tertiary Structure Prediction: Comparative-Genetic Algorithm with Graph Theoretical Methods

    Energy Technology Data Exchange (ETDEWEB)

    Gregurick, S. K.

    2001-04-20

    During the period from September 1, 1998 until September 1, 2000 I was awarded a Sloan/DOE postdoctoral fellowship to work in collaboration with Professor John Moult at the Center for Advanced Research in Biotechnology (CARB). Our research project, ''Ab Initio Protein Tertiary Structure Prediction and a Comparative Genetic algorithm'', yielded promising initial results. In short, the project is designed to predict the native fold, or native tertiary structure, of a given protein by inputting only the primary sequence of the protein (one or three letter code). The algorithm is based on a general learning, or evolutionary algorithm and is called Genetic Algorithm (GAS). In our particular application of GAS, we search for native folds, or lowest energy structures, using two different descriptions for the interactions of the atoms and residues in a given protein sequence. One potential energy function is based on a free energy description, while the other function is a threading potential derived by Moult and Samudrala. This modified genetic algorithm was loosely termed a Comparative Genetic Algorithm and was designed to search for native folded structures on both potential energy surfaces, simultaneously. We tested the algorithm on a series of peptides ranging from 11 to 15 residues in length, which are thought to be independent folding units and thereby will fold to native structures independent of the larger protein environment. Our initial results indicated a modest increase in accuracy, as compared to a standard Genetic Algorithm. We are now in the process of improving the algorithm to increase the sensitivity to other inputs, such as secondary structure requirements. The project did not involve additional students and as of yet, the work has not been published.

  18. 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......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...... GARCH process (heteroskedasticity effects). The long-rate variance exhibits heteroskedasticity effects and level effects in accordance with the square-root model. The spread variance exhibits heteroskedasticity effects but no level effects. The level-GARCH model is preferred above the GARCH model...

  19. Synthesis, structure and toxicity evaluation of ethanolamine nitro/chloronitrobenzoates: a combined experimental and theoretical study.

    Science.gov (United States)

    Crisan, Manuela; Halip, Liliana; Bourosh, Paulina; Chicu, Sergiu Adrian; Chumakov, Yurii

    2017-12-06

    Nitroaromatic and chloronitroaromatic compounds have been a subject of great interest in industry and recently in medical-pharmaceutic field. 2-Chloro-4-nitro/2-chloro-5-nitrobenzoic acids and 4-nitrobenzoic acid are promising new agents for the treatment of main infectious killing diseases in the world: immunodeficiency diseases and tuberculosis. New ethanolamine nitro/chloronitrobenzoates were synthesized and characterized by X-ray crystallography, UV-vis, FT-IR and elementary analysis techniques. The toxicity of the compounds prepared and correspondent components was evaluated using Hydractinia echinata as test system. A significant lower toxicity was observed for nitro-derivative compared with chloronitro-derivatives and individual components. Crystallographic studies, together with the chemical reactivity and stability profiles resulted from density functional theory and ab initio molecular orbital calculations, explain the particular behavior of ethanolamine 4-nitrobenzoate in biological test. The experimental and theoretical data reveal the potential of these compounds to contribute to the design of new active pharmaceutical ingredients with lower toxicity.

  20. Empirical Social-Ecological System Analysis: From Theoretical Framework to Latent Variable Structural Equation Model

    Science.gov (United States)

    Asah, Stanley Tanyi

    2008-12-01

    The social-ecological system (SES) approach to natural resource management holds enormous promise towards achieving sustainability. Despite this promise, social-ecological interactions are complex and elusive; they require simplification to guide effective application of the SES approach. The complex, adaptive and place-specific nature of human-environment interactions impedes determination of state and trends in SES parameters of interest to managers and policy makers. Based on a rigorously developed systemic theoretical model, this paper integrates field observations, interviews, surveys, and latent variable modeling to illustrate the development of simplified and easily interpretable indicators of the state of, and trends in, relevant SES processes. Social-agricultural interactions in the Logone floodplain, in the Lake Chad basin, served as case study. This approach is found to generate simplified determinants of the state of SESs, easily communicable across the array of stakeholders common in human-environment interactions. The approach proves to be useful for monitoring SESs, guiding interventions, and assessing the effectiveness of interventions. It incorporates real time responses to biophysical change in understanding coarse scale processes within which finer scales are embedded. This paper emphasizes the importance of merging quantitative and qualitative methods for effective monitoring and assessment of SESs.

  1. 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.

  2. From 1D chain to 3D network: A theoretical study on TiO{sub 2} low dimensional structures

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Ling-ju; He, Tao, E-mail: het@nanoctr.cn [CAS Laboratory of Nanosystem and Hierarchical Fabrication, National Center for Nanoscience and Technology, Beijing 100190 (China); Zeng, Zhi [Chinese Academy of Sciences, Institute of Solid State Physics, Hefei 230031 (China)

    2015-06-14

    We have performed a systematic study on a series of low dimensional TiO{sub 2} nanostructures under density functional theory methods. The geometries, stabilities, growth mechanism, and electronic structures of 1D chain, 2D ring, 2D ring array, and 3D network of TiO{sub 2} nanostructures are analyzed. Based on the Ti{sub 2}O{sub 4} building unit, a series of 1D TiO{sub 2} nano chains and rings can be built. Furthermore, 2D ring array and 3D network nanostructures can be constructed from 1D chains and rings. Among non-periodic TiO{sub 2} chain and ring structures, one series of ring structures is found to be more stable. The geometry model of the 2D ring arrays and 3D network structures in this work has provided a theoretical understanding on the structure information in experiments. Based on these semiconductive low dimensional structures, moreover, it can help to understand and design new hierarchical TiO{sub 2} nanostructure in the future.

  3. A Graph Theoretical and Topological Approach to Chemical Structure, Reactivity, and Dynamics

    Science.gov (United States)

    1988-10-01

    34The Pioneering Contributions of Cayley and Sylvester to the Mathematical Description of Chemical Structure," J. Mol. Struct. THEOCHEM, in press. 89. Lee...Superconductors II," (Eds., D.L. Nelson and T.F. George ), American Chemical Society, Washington, DC, 1988, pp. 54-63. 94. King, R.B. "Metal Cluster

  4. A theoretical study on the B3 phases of ZnSe: Structural and ...

    Indian Academy of Sciences (India)

    KHOIROM Kabita

    2017-06-20

    Jun 20, 2017 ... modified Becke–Johnson-generalized gradient approximation; energy band gap; density of states. PACS Nos 71.15.Mb; 71.20.–b; 71.20.Nr. 1. Introduction. Developments in computational simulations have recently made it possible to study the structural and electronic properties of compounds from the first ...

  5. Theoretical and practical implacations from the use of structuration theory in public sector information systems research

    NARCIS (Netherlands)

    Veenstra, A.F.E. van; Melin, U.; Axelson, K.

    2014-01-01

    To gain better understanding of the development, implementation and use of information technology (IT), many scholars in the field of information systems (IS) use structuration theory (ST). However, ST is, so far, more seldom applied to, and reflected upon, in studies of public sector IS to account

  6. A theoretical study of the atomic and electronic structures of three prospective atomic scale wire systems

    CERN Document Server

    Shevlin, S A

    2001-01-01

    transport properties of the line are also calculated. Finally we find which of the two models of the (4x1)-Si(111)-ln reconstruction is thermodynamically favoured in a supercell geometry. We use ab initio plane wave techniques in the Local-Density-Approximation, and calculate and compare the electronic structure of the two models with respect to the characteristic energies for electron dispersion along and across the chain structures. We also consider the effects of electronic structure on the in-plane transport properties of the indium lines. The structural and electronic properties of several candidate atomic scale wires are analysed. Three candidates are studied: the trans-polyacetylene molecule, the silicon line on the (001) face of cubic silicon carbide (the (nx2) series of reconstructions) and the indium chain on the (111) face of silicon carbide (the (4x1) reconstruction). We use the polyacetylene molecule as a test-bed for the techniques that we use to calculate transport properties in an empirically ...

  7. Theoretical study of the structural properties of plutonium(IV) and (VI) complexes.

    Science.gov (United States)

    Odoh, Samuel O; Schreckenbach, Georg

    2011-12-08

    The structural properties of several plutonium(IV) and (VI) complexes have been examined in the gaseous and aqueous phases using Kohn-Sham density functional theory calculations with scalar relativistic effective core potentials and the polarizable continuum solvation model. The aquo and nitrate complexes of PuO(2)(2+) and Pu(4+) were considered in addition to the aquo-chloro complexes of PuO(2)(2+). The nitrate and chloro- complexes formed with triphenylphosphine oxide (TPPO) and tributylphosphate (TBP) respectively were also studied. The structural parameters of the plutonyl complexes were compared to their uranyl and neptunyl analogues. The bond lengths and vibrational frequencies of the plutonyl complexes can generally be computed with sufficient accuracy with the pure PBE density functional with shorter bond lengths being predicted by the B3LYP functional. The structural parameters of the [PuO(2)Cl(2)L(2)] systems formed with TPPO and TBP as well as the aqueous [PuO(2)Cl(2)(H(2)O)(3)] complex are matched to previous experimental results. Overall, the inclusion of ligands in the equatorial region results in significant changes in the stretching frequency of the plutonyl group. The structural features of the plutonyl (VI) systems are rather similar to those of their 5f(0) uranyl and 5f(1) neptunyl counterparts. For the Pu(IV) aquo and nitrate complexes, the average of the calculated Pu-OH(2) and Pu-O(nitrate) bond lengths are generally within 0.04 Å of the reported experimental values. Overall Kohn-Sham DFT can be used successfully in predicting the structures of this diverse set of Pu(VI) and Pu(IV) complexes.

  8. Effect of lipid composition on the structure and theoretical phase diagrams of DC-Chol/DOPE-DNA lipoplexes.

    Science.gov (United States)

    Muñoz-Ubeda, Mónica; Rodríguez-Pulido, Alberto; Nogales, Aurora; Martín-Molina, Alberto; Aicart, Emilio; Junquera, Elena

    2010-12-13

    Lipoplexes constituted by calf-thymus DNA (CT-DNA) and mixed cationic liposomes consisting of varying proportions of the cationic lipid 3β-[N-(N',N'-dimethylaminoethane)-carbamoyl]cholesterol hydrochloride (DC-Chol) and the zwitterionic lipid, 1,2-dioleoyl-sn-glycero-3-phosphoetanolamine (DOPE) have been analyzed by means of electrophoretic mobility, SAXS, and fluorescence anisotropy experiments, as well as by theoretically calculated phase diagrams. Both experimental and theoretical studies have been run at several liposome and lipoplex compositions, defined in terms of cationic lipid molar fraction, α, and either the mass or charge ratios of the lipoplex, respectively. The experimental electrochemical results indicate that DC-Chol/DOPE liposomes, with a mean hydrodynamic diameter of around (120 ± 10) nm, compact and condense DNA fragments at their cationic surfaces by means of a strong entropically driven electrostatic interaction. Furthermore, the positive charges of cationic liposomes are compensated by the negative charges of DNA phosphate groups at the isoneutrality L/D ratio, (L/D)(ϕ), which decreases with the cationic lipid content of the mixed liposome, for a given DNA concentration. This inversion of sign process has been also studied by means of the phase diagrams calculated with the theoretical model, which confirms all the experimental results. SAXS diffractograms, run at several lipoplex compositions, reveal that, irrespectively of the lipoplex charge ratio, DC-Chol/DOPE-DNA lipoplexes show a lamellar structure, L(α), when the cationic lipid content on the mixed liposomes α ≥ 0.4, while for a lower content (α = 0.2) the lipoplexes show an inverted hexagonal structure, H(II), usually related with improved cell transfection efficiency. A similar conclusion is reached from fluorescence anisotropy results, which indicate that the fluidity on liposome and lipoplexes membrane, also related with better transfection results, increases as long as the

  9. Synthesis, structure characterizations, and theoretical studies of novel tricyclic multiple(urea) molecules

    Science.gov (United States)

    Zhang, Junlin; Liu, Yingzhe; Bi, Fuqiang; Zhou, Jing; Wang, Bozhou

    2017-08-01

    Three novel Bn-protected tricyclic multiple(urea) molecules were synthesized and characterized by 1H NMR, 13C NMR, FT-IR and elementary analysis. Structures of the Bn-protected tricyclic tris(urea) and bis(urea) molecules were further characterized by X-ray single-crystal diffraction analysis, indicating the urea carbonyl group has great influence on the molecular conformation and chemical reactivity. The electrostatic potentials on isosurfaces of electron density of the crystal structures obtained were studied by B3LYP/6-311G(d,p) method and Hirshfeld surface analysis were carried out to identify and quantify the interaction nature and proportion in crystals.

  10. 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...Conventional composites are composed of layers of woven fabrics, usually consisting of glass, polymer or carbon fibers that are held together by a polymer...composite’s effective dielectric constant as a function of the dielectric properties of the fiber and resin components and the geometrical architecture of

  11. Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4

    Directory of Open Access Journals (Sweden)

    Song Wang

    2016-01-01

    Full Text Available The crystal structure, electronic structure and optical properties of SmTaO4 were identified through an experimental method and first principles calculation. X-ray powder diffraction (XRD and a spectrophotometer were used to characterize the crystal structure, reflectivity and band gap of this material; furthermore, the electronic structure and optical properties were investigated according to three exchange-correlation potentials, LDA, GGA and GGA + U. Results show that the SmTaO4 calcined at 1400 °C with the solid-state reaction method is in monoclinic phase in the space group I2/a. In addition, the calculated lattice parameters are consistent with the experimental values. The electron transitions among the O 2p states, Sm 4f states and Ta 5d states play a key role in the dielectric function, refractive index, absorption coefficient and reflectivity of SmTaO4. The calculation of first principles provides considerable insight into the relationship between the electronic structure and optical properties of this material.

  12. Theoretical studies of electronic structure, phonon spectrum and electron-phonon interaction in AlCNi{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Tuetuencue, H M [Sakarya ueniversitesi, Fen-Edebiyat Fakueltesi, Fizik Boeluemue, 54140, Adapazari (Turkey); Duman, S [Sakarya ueniversitesi, Fen-Edebiyat Fakueltesi, Fizik Boeluemue, 54140, Adapazari (Turkey); Bagci, S [Sakarya ueniversitesi, Fen-Edebiyat Fakueltesi, Fizik Boeluemue, 54140, Adapazari (Turkey); Srivastava, G P [School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL (United Kingdom)

    2007-12-15

    We report results of first-principles calculations for structural properties, electronic structure, phonon spectrum and electron-phonon interaction for the antiperovskite compound AlCNi{sub 3}. The structural properties are calculated using a plane-wave-pseudopotential method and the density functional theory within the generalised gradient approximation. The electronic structure and density of states for AlCNi{sub 3} are presented and compared with previous theoretical calculations. Our structural and electronic results are used, within the implementation of a linear response technique, for calculations of phonon states. We have observed that all phonon modes are stable along the [100] direction while unstable phonon modes are found in the [110] and [111] symmetry directions. At the Brillouin zone edge point X, the electron-phonon coupling parameters for phonon modes in AlCNi{sub 3} are calculated to be smaller than their corresponding values for MgCNi{sub 3}. This result indicates that the electron-phonon interaction is not very strong in AlCNi{sub 3}.

  13. Theoretical prediction of familial amyotrophic lateral sclerosis missense mutation effects on Cu/Zn superoxide dismutase structural stability

    Energy Technology Data Exchange (ETDEWEB)

    Potier, M.; Tu, Y. [Universite de Montreal, Quebec (Canada)

    1994-09-01

    Cu/Zn superoxide dismutase (SOD) deficiency is associated with the progressive paralytic disorder familial amyotrophic lateral sclerosis (FALS). Fifteen missense mutations in the SOD gene were identified in several patients. These mutations may prevent correct promoter folding or hamper homodimer formation necessary for SOD activity. To understand the effect of the missense mutations on SOD structure and function, we used a theoretical analysis of structural effects based on two predictive methods using the modeled tertiary structure of human SOD. The first method uses the TORSO program which optimizes amino acid side-chains repacking in both wild-type and mutant SODs and calculates protein internal packing energy. The second method uses a hydrophobicity scale of the amino acid residues and considers both solvent accessibility and hydrophobic nature of residue substitutions to compute a stabilization energy change ({delta}E). These predictive methods have been tested in 187 single and multiple missense mutants of 8 proteins (T4 lysozyme, human carbonic anhydrase II, chymotrypsin inhibitor 2, f1 gene V protein, barnase, {lambda}-repressor, chicken and human lysozymes) with experimentally determined thermostability. The overall prediction accuracy with these proteins was 88%. Analysis of FALS missense mutations {delta}E predicts that 14 of 15 mutations destabilize the SOD structure. The other missense mutation is located at the homodimer interface and may hinder dimer formation. This approach is applicable to any protein with known tertiary structure to predict missense mutation effects on protein stability.

  14. Theoretical investigation of oligomer structure and optoelectronic properties for [4-(methoxyphenyl)acetonitrile]n (n=1-5).

    Science.gov (United States)

    Taouali, W; Casida, M E; Chemek, M; Haj Said, A; Alimi, K

    2017-02-01

    Experimental measurement on oligomeric 4-(methoxyphenyl)acetonitrile (OMPA) synthesized via an electrochemical method indicated that the average chain length for OMPA was around 5 units (5-MPA) [J Mol Struct 1031:186 (2013)], but did not provide enough information to completely characterize the chemical structure of the molecule. Nevertheless a possible structure was proposed on the basis of (13)C NMR and the spin density hypothesis for radical polymerization. A more complete validation of the resultant structure is needed to show the extent to which the structure is consistent with a variety of measured properties. This is done here for the infrared (IR), ultraviolet-visible (UV-vis), and photoluminescence (PL) spectra of 5-MPA which are found to agree reasonably well with the experimentally measured spectra of OMPA. Electronic structure information regarding the highest-occupied molecular orbital (HOMO) and the lowest-unoccupied molecular orbital (LUMO) energies, ionization potentials and electron affinities, as well as optical properties (UV-vis, PL) is also provided. Graphical Abstract Comparison of theoretical and experimental UV-visible absorption and photoluminescence spectra of oligomeric 4-(methoxyphenyl)acetonitrile.

  15. Luminaries-level structure improvement of LEDs for heat dissipation ...

    Indian Academy of Sciences (India)

    Heat dissipation enhancement of LED luminaries is of great significance to the large-scale application of LED. Luminaries-level structure improvement by the method of boring through-hole is adopted to intensify heat dissipation. Furthermore, the natural convection heat transfer process of LED luminaries is simulated by ...

  16. Luminaries-level structure improvement of LEDs for heat dissipation ...

    Indian Academy of Sciences (India)

    Under the same computational conditions, by luminaries-level structure .... Convergence is considered as being achieved .... between them were filled with the thermal silica to make sure a good thermal contact. When the air conditioner was working to keep room temperature at 27. ◦. C for 30 min, LED chips started to work.

  17. 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…

  18. 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

  19. Theoretical study on the electronic structure of triphenyl sulfonium salts: Electronic excitation and electron transfer processes

    Science.gov (United States)

    Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula; Lathiotakis, Nektarios N.; Georgiadou, Dimitra G.; Vasilopoulou, Maria; Argitis, Panagiotis

    2014-05-01

    Density functional theory (DFT) and Time Dependent DFT calculations on triphenyl sulfonium cation (TPS) and the salts of TPS with triflate, nonaflate, perfluoro-1-octanesulfonate and hexafluoro antimonate anions are presented. These systems are widely used as cationic photoinitiators and as electron ejection layer for polymer light-emitting diodes. While some differences exist in the electronic structure of the different salts, their lowest energy intense absorption maxima are calculated at nearly the same energy for all systems. The first excited state of TPS and of the TPS salts is dissociating. Electron addition to the TPS salts lowers their energy by 1.0-1.33 eV.

  20. Theoretical foundations of cosmology introduction to the global structure of space-time

    CERN Document Server

    Heller, Michael

    1992-01-01

    The book's principal aim is to clarify fundamental concepts, decipher mathematical structures used to model space-time and relativistic worlds, and to disclose their physical meaning. After each chapter, philosophical implications of the presented material are commented upon.Both special and general theories of relativity are presented in the book with the stress on their global aspects. Although global mathematical methods are extensively used throughout the book, the definitions of new concepts, short comments and examples make reading smooth without the need to consult other textbooks or re

  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. Structure, antibacterial activity and theoretical study of 2-hydroxy-1-naphthaldehyde- N-methylethanesulfonylhydrazone

    Science.gov (United States)

    Özbek, Neslihan; Kavak, Gülten; Özcan, Yusuf; İde, Semra; Karacan, Nurcan

    2009-02-01

    2-Hydroxy-1-naphthaldehyde- N-methylethanesulfonylhydrazone was synthesized and its structure was investigated by X-ray diffraction, IR, NMR and mass spectroscopies. It crystallizes in the monoclinic system, space group P21/ c, a = 22.712(4), b = 5.793(4), c = 11.032(2) Å, α = 90.0, β = 102.070(8)°, γ = 90.0°, V = 1419.4(1) Å 3, Z = 4. Spectroscopic assignment and calculations carried out using B3LYP/6-31G∗∗ basis set and crystallographic results indicate the predominance of the phenol-imine tautomeric form. It has strong intramolecular hydrogen bond of type O sbnd H N [with distance donor-acceptor 2.579(4) Å]. The angular disposition of the bonds about the sulfur atom significantly deviates from that of a regular tetrahedron as expected. This deviation can be attributed to the non-bonded interactions involving the S dbnd O bonds and methyl groups in both molecular and crystal structure. Result of conformational analysis was also compared with crystallographic data. Antimicrobial activity of the title compound was screened against E. coli ATCC 11230, P. aeruginosa ATCC 28753 , S. enterititis ATCC 40376 , S. aureus ATCC 25923 and B. cereus RSKK 863.

  3. Structural levels of mental illness stigma and discrimination.

    Science.gov (United States)

    Corrigan, Patrick W; Markowitz, Fred E; Watson, Amy C

    2004-01-01

    Most of the models that currently describe processes related to mental illness stigma are based on individual-level psychological paradigms. In this article, using a sociological paradigm, we apply the concepts of structural discrimination to broaden our understanding of stigmatizing processes directed at people with mental illness. Structural, or institutional, discrimination includes the policies of private and governmental institutions that intentionally restrict the opportunities of people with mental illness. It also includes major institutions' policies that are not intended to discriminate but whose consequences nevertheless hinder the options of people with mental illness. After more fully defining intentional and unintentional forms of structural discrimination, we provide current examples of each. Then we discuss the implications of structural models for advancing our understanding of mental illness stigma, including the methodological challenges posed by this paradigm.

  4. Theoretical assessment of structural, mechanical, and thermodynamic properties of Pd2Al

    Science.gov (United States)

    Chen, Wen-Hwa; Yu, Ching-Feng; Cheng, Hsien-Chie

    2017-06-01

    The physical properties, namely structural, mechanical, and thermodynamic properties, of Pd2Al intermetallic compound were explored through first-principles calculations within the framework of density functional theory. The calculated lattice constants were consistent with the available experimental data. The calculated elastic constants revealed that Pd2Al was mechanically stable. By the predicted elastic constants, several related properties, namely Cauchy pressures, shear anisotropy factors, directional Young's modulus, bulk, shear and Young's moduli, the ratio of K/G, Vickers hardness, sound velocity, and minimum thermal conductivity for Pd2Al were evaluated. According to the calculated results, it was found that Pd2Al possesses a highly anisotropic feature and behaves in a ductile manner with low stiffness. Finally, temperature-dependence of thermodynamic properties, namely Debye temperature and heat capacity, were also evaluated through the quasi-harmonic Debye model.

  5. 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)

  6. 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.

  7. Theoretical investigation of the electronic structures and carrier transport of hybrid graphene and boron nitride nanostructure

    Directory of Open Access Journals (Sweden)

    Jia-Tao Sun

    2012-09-01

    graphene and hexagonal boron nitride (C-BN nanostructures receive much research interest due to the complementary electronic properties. Graphene is a zero-gap semiconductor, while hexagonal boron nitride (h-BN is a wide gap semiconductor. Here we studied the electronic structures and carrier transport of hybrid C-BN nanostructures by using first principles calculations and deformation potential theory. We have found that the physical quantities in these systems under study, band gap, effective mass, deformation potential, and carrier mobility, can be categorised into three different families depending on the width of graphene nanoribbon. This family behavior is similar to pristine armchair graphene nanoribbon, but with slight difference from the individual component. New opportunities of designing nanoelectric devices are discussed by utilizing the quantum confinement effect based on such kind of hybrid nanostructures.

  8. Theoretical design of the biradical character in 1,3-diphosphacyclobutanediyl and homologous structures.

    Science.gov (United States)

    Schoeller, Wolfgang W; Niecke, Edgar

    2012-02-14

    The electronic nature of 1,3-diphosphacyclobutane-2,4-diyl is explored with wavefunction based and density functional methods. According to MCSCF calculations the singlet state of the title compound is a biradicaloid with closed shell character, the number of unpaired electrons, assigned upon the analysis of the natural orbitals, is close to one. The participation of closed shell contributions in the overall wavefunction arises from a strong mixing of canonical structures, which emphasizes (a) the phosphorane type of bonding as well as (b) π-delocalization within the ring system. The bonding situation changes when σ-attracting substituents, e.g. amino groups, are attached to the phosphorus atoms. They inhibit possible cyclic π-delocalization and enhance the biradical character within the ring system.

  9. First cyclometallated Pd(II) diselenophosphinate: Synthesis, structural and theoretical investigation

    Science.gov (United States)

    Artem'ev, Alexander V.; Laricheva, Yuliya A.; Samsonenko, Denis G.; Plyusnin, Pavel E.

    2017-11-01

    First cyclometallated PdII diselenophosphinate, namely [(dmba)Pd(Se2PPh2)] (dmba = PhCH2NMe2), has been synthesized in 72% yield by reaction of chloro-bridged dimer, [(dmba)Pd(μ-Cl)]2 (dmba = PhCH2NMe2), with sodium diselenophosphinate, Na[Se2PPh2]. This complex has been characterized by X-ray crystallography (XRD), NMR (1H and 31P), FT-IR, UV-Vis and ESI-MS techniques. The XRD analysis reveals that the Pd atom has a square-planar geometry defined by C and N atoms of the palladacycle as well as by two Se atoms of the chelating [Se2PPh2] ligand. The DFT computations have been performed to explore an electronic structure of the new complex and to explain experimental FT-IR frequencies. Besides, decomposition of the prepared complex has been studied by TGA/DSC.

  10. Synthesis, structural characterization, crystal structure and theoretical study of a Pd(II)-salen complex with propylene linkage

    Science.gov (United States)

    Azam, Mohammad; Al-Resayes, Saud I.; Soliman, Saied M.; Kruszynska, Agata Trzesowska; Kruszynski, Rafal

    2017-06-01

    A Pd(II)-salen complex derived from salen ligand is reported. The reported complex is investigated by microanalyses (C, H, N), ESI-MS spectrometry, FT-IR, 1H and 13C NMR and UV/Vis spectroscopic studies. In addition, crystal structure measurement study has also been carried out in order to confirm the structure of Pd(II)-salen complex. In order to explore the insights into the structural bonding of the studied complex, computational measurements has been carried out. Combined topology and NBO studies were made to explore the nature of Pdsbnd O and Pdsbnd N bonding in the complex. The natural charges showed that the transfers of the negative charge from the ligand to palladium atom is at 1.4157-1.4312 e. Atom in a molecule (AIM) analysis showed the electron density (ρ(r) > 0.1) and its Laplacian (∇2 ρ(r) > 0). These topological parameters showed that covalent bonding interactions are dominant in Pdsbnd N and Pdsbnd O bonds. However, Pdsbnd N bonds have more covalent characters than Pdsbnd O bonds, which is further confirmed by the ratio of local electron potential energy density to the local electron kinetic energy density (|V(r)|/G(r)) found to be higher for Pdsbnd N bonds (1.1683-1.1993) as compared to Pdsbnd O bonds (1.0689-1.0926). AIM and NBO reveal that shorter Pdsbnd N and Pdsbnd O bonds have higher interaction energies (Eint) and hence higher bond covalence.

  11. 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.

  12. Flexible Job Shop Scheduling with Multi-level Job Structures

    Science.gov (United States)

    Jang, Yang-Ja; Kim, Ki-Dong; Jang, Seong-Yong; Park, Jinwoo

    This paper deals with a scheduling problem in a flexible job shop with multi-level job structures where end products are assembled from sub-assemblies or manufactured components. For such shops MRP (Material Requirement Planning) logic is frequently used to synchronize and pace the production activities for the required parts. However, in MRP, the planning of operational-level activities is left to short term scheduling. So, we need a good scheduling algorithm to generate feasible schedules taking into account shop floor characteristics and multi-level job structures used in MRP. In this paper, we present a GA (Genetic Algorithm) solution for this complex scheduling problem based on a new gene to reflect the machine assignment, operation sequences and the levels of the operations relative to final assembly operation. The relative operation level is the control parameter that paces the completion timing of the components belonging to the same branch in the multi-level job hierarchy. We compare the genetic algorithm with several dispatching rules in terms of total tardiness and the genetic algorithm shows outstanding performance for about forty modified standard job-shop problem instances.

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

    Directory of Open Access Journals (Sweden)

    Ali Hossein Kianfar

    2017-12-01

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

  14. Measuring Moisture Levels in Graphite Epoxy Composite Sandwich Structures

    Science.gov (United States)

    Nurge, Mark; Youngquist, Robert; Starr, Stanley

    2011-01-01

    Graphite epoxy composite (GEC) materials are used in the construction of rocket fairings, nose cones, interstage adapters, and heat shields due to their high strength and light weight. However, they absorb moisture depending on the environmental conditions they are exposed to prior to launch. Too much moisture absorption can become a problem when temperature and pressure changes experienced during launch cause the water to vaporize. The rapid state change of the water can result in structural failure of the material. In addition, heat and moisture combine to weaken GEC structures. Diffusion models that predict the total accumulated moisture content based on the environmental conditions are one accepted method of determining if the material strength has been reduced to an unacceptable level. However, there currently doesn t exist any field measurement technique to estimate the actual moisture content of a composite structure. A multi-layer diffusion model was constructed with Mathematica to predict moisture absorption and desorption from the GEC sandwich structure. This model is used in conjunction with relative humidity/temperature sensors both on the inside and outside of the material to determine the moisture levels in the structure. Because the core materials have much higher diffusivity than the face sheets, a single relative humidity measurement will accurately reflect the moisture levels in the core. When combined with an external relative humidity measurement, the model can be used to determine the moisture levels in the face sheets. Since diffusion is temperaturedependent, the temperature measurements are used to determine the diffusivity of the face sheets for the model computations.

  15. Correlation between muonic levels and nuclear structure in muonic atoms

    Energy Technology Data Exchange (ETDEWEB)

    Dong, J.M., E-mail: dongjm07@lzu.edu.cn [Research Center for Nuclear Science and Technology, Lanzhou University and Institute of Modern Physics of CAS, Lanzhou 730000 (China); Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Graduate University of Chinese Academy of Sciences, Beijing 100049 (China); School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000 (China); China Institute of Atomic Energy, P.O. Box 275(18), Beijing 102413 (China); Zuo, W., E-mail: zuowei@impcas.ac.cn [Research Center for Nuclear Science and Technology, Lanzhou University and Institute of Modern Physics of CAS, Lanzhou 730000 (China); Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000 (China); Zhang, H.F. [School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000 (China); Scheid, W. [Institute for Theoretical Physics, Justus-Liebig-University, D-35392 Giessen (Germany); Gu, J.Z., E-mail: gujianzhong2000@yahoo.com.cn [China Institute of Atomic Energy, P.O. Box 275(18), Beijing 102413 (China); Wang, Y.Z. [China Institute of Atomic Energy, P.O. Box 275(18), Beijing 102413 (China)

    2011-10-25

    A method that deals with the nucleons and the muon unitedly is employed to investigate the muonic lead, with which the correlation between the muon and nucleus can be studied distinctly. A 'kink' appears in the muonic isotope shift at a neutron magic number where the nuclear shell structure plays a key role. This behavior may have very important implications for the experimentally probing the shell structure of the nuclei far away from the {beta}-stable line. We investigate the variations of the nuclear structure due to the interaction with the muon in the muonic atom and find that the nuclear structure remains basically unaltered. Therefore, the muon is a clean and reliable probe for studying the nuclear structure. In addition, a correction that the muon-induced slight change in the proton density distribution in turn shifts the muonic levels is investigated. This correction to muonic level is as important as the Lamb shift and high order vacuum polarization correction, but is larger than anomalous magnetic moment and electron shielding correction.

  16. 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…

  17. 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.

  18. 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.

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

    CERN Document Server

    Navarro Ahumada, G A

    2001-01-01

    momentum:DELTA J = 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 DELTA J = 4 (electric hexadecapole) and DELTA J = 2 (electric cuadrupole). The laboratory tests made, include synthesis by solid state reactions of Dy sup 3 sup + and Ho sup 3 sup + , type elpasolites, structural characterization using the x-ray diffraction, neutron diffraction and diffuse neutron scattering techniques, and Raman and electronic spectroscopic characterization. Results are presented for cubic systems with Cr sup 3 sup + (3d sup 3 ) and Mo sup 3 sup + (4d sup 3 ) ions, since these are privileged from a spectroscopic point of view and except for the hexacyano ion of Cr(...

  20. 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. PMID:25811181

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

    Directory of Open Access Journals (Sweden)

    William T L Cox

    Full Text Available 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.

  2. 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.

  3. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: vibrations and structure of its excited S(1)(π,π(*)) electronic state.

    Science.gov (United States)

    Shin, Hee Won; Ocola, Esther J; Kim, Sunghwan; Laane, Jaan

    2014-01-21

    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π(*)) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π(*)) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π(*)) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π(*)) excited state.

  4. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S{sub 1}(π,π{sup *}) electronic state

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Hee Won; Ocola, Esther J.; Laane, Jaan, E-mail: laane@mail.chem.tamu.edu [Department of Chemistry, Texas A and M University, College Station, Texas 77843-3255 (United States); Kim, Sunghwan [National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, Maryland 20894 (United States)

    2014-01-21

    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S{sub 1}(π,π{sup *}) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S{sub 0} and S{sub 1}(π,π{sup *}) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S{sub 0} and S{sub 1}(π,π{sup *}) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S{sub 1}(π,π{sup *}) excited state.

  5. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S1(π,π*) electronic state

    Science.gov (United States)

    Shin, Hee Won; Ocola, Esther J.; Kim, Sunghwan; Laane, Jaan

    2014-01-01

    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π*) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π*) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π*) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π*) excited state. PMID:25669377

  6. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S1(π,π*) electronic state

    Science.gov (United States)

    Shin, Hee Won; Ocola, Esther J.; Kim, Sunghwan; Laane, Jaan

    2014-01-01

    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π*) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π*) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π*) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π*) excited state.

  7. Fine-structure energy levels, oscillator strengths and lifetimes in Cu XVI

    Science.gov (United States)

    Gupta, G. P.; Msezane, A. Z.

    2011-05-01

    We have performed large-scale CIV3 calculations of excitation energies from ground state for 69 fine-structure levels as well as of oscillator strengths and radiative decay rates for all electric-dipole-allowed and intercombination transitions among the fine-structure levels of the terms belonging to the (1s22s22p6)3s23p2, 3s3p3, 3p4, 3s23p3d, 3s23p4s, 3s23p4p, 3s23p4d, and 3s23p4f configurations of Cu XVI. These states are represented by very extensive configuration-interaction (CI) wave functions obtained with the computer code CIV3 of Hibbert. The important relativistic effects in intermediate coupling are incorporated by means of the Breit-Pauli Hamiltonian. Small adjustments to the diagonal elements of the Hamiltonian matrices have been made so that the energy splittings are as close as possible to the energy values of those from the National Institute for Standards and Technology. The mixing among several fine-structure levels is found to be very strong. From our radiative decay rates we have also calculated radiative lifetimes of the fine-structure levels. Our calculated lifetime for the high spin level 3s3p3(5S2) is found to be in excellent agreement with the experimental value of Trabert et al (1988 J. Opt. Soc. Am. B 5 2173). In this calculation, we also predict new data for several fine-structure levels where no other theoretical and/or experimental results are available. ).

  8. Fine-structure energy levels, oscillator strengths and lifetimes in Al-like chromium

    Science.gov (United States)

    Gupta, G. P.; Msezane, A. Z.

    2014-01-01

    We have performed large scale calculations of excitation energies from ground state for 97 fine-structure levels as well as of oscillator strengths and radiative rates for all electric-dipole-allowed and intercombination transitions among the fine-structure levels of the terms belonging to the (1 s 22 s 22 p 6)3 s 23 p, 3 s3 p 2, 3 s 23 d, 3 p 3, 3 s3 p3 d, 3 p 23 d, 3 s3 d 2, 3 s 24 s, 3 s 24 p, 3 s 24 d, 3 s 24 f and 3 s3 p4 s configurations of Al-like chromium. These states are represented by very extensive configuration-interaction wave functions obtained with the configuration-interaction version 3 computer code of Hibbert. The important relativistic effects in intermediate coupling are included through the Breit-Pauli approximation. Small adjustments to the diagonal elements of Hamiltonian matrices have been made so that energy splittings are as close as possible to the energy values of the National Institute of Standards and Technology. From the radiative rates, we have also calculated radiative lifetimes of fine-structure levels. Generally, the calculated excitation energies, oscillator strengths and the radiative rates are found to be in good agreement with those obtained from other sophisticated calculations. However, significant differences between present calculated lifetimes and those from the calculation of Fischer and co-workers for a few fine-structure levels are noted and discussed. Also the present calculated lifetime for level 3 s 24 s(2 S 0.5) is found to be in excellent agreement with the experimental value given by Thornbury and co-workers. With this calculation, we also predict new data for several fine-structure levels, where no other theoretical and/or experimental results are available.

  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. Efficient and Low-Cost 3D Structured Light System Based on a Modified Number-Theoretic Approach

    Directory of Open Access Journals (Sweden)

    Salvi Joaquim

    2010-01-01

    Full Text Available Abstract 3D scanning based on structured light (SL has been proven to be a powerful tool to measure the three-dimensional shape of surfaces, especially in biomechanics. We define a set of conditions that an optimal SL strategy should fulfill in the case of static scenes and then we present an efficient solution based on improving the number-theoretic approach (NTA. The proposal is compared to the well-known Gray code (GC plus phase shift (PS technique and the original NTA, all satisfying the same set of conditions but obtaining significant improvements with our implementation. The technique is validated in biomechanical applications such as the scanning of a footprint left on a "foam box" typically made for that purpose, where one of the ultimate goals could be the production of a shoe insole.

  11. Item-level and scale-level factor structures of the MMPI-A.

    Science.gov (United States)

    Archer, R P; Belevich, J K; Elkins, D E

    1994-04-01

    The Minnesota Multiphasic Personality Inventory-Adolescent (MMPI-A) is a 478-item test that represents a substantial revision of the original form of the MMPI. This investigation sought to identify the item-level factor structure of the MMPI-A and also examined the scale-level factor structure of the 69 scales and subscales of this instrument. The study utilized the 1,620 normal adolescents (805 boys and 815 girls) of the normative sample for the MMPI-A. These adolescents ranged in age from 14 to 18, inclusive, with a mean age of 15.54 for boys and 15.60 for girls. A principal factor analysis of item-level responses resulted in extraction of 14 factors that were subjected to promax (oblique) rotation procedures. These 14 factors incorporated 81% of the total MMPI-A item pool and accounted for 44% of the total item-level response variance. For the scale-level analysis, 8 factors were selected for extraction and submitted to promax rotation procedures. These eight factors accounted for a total of 93.5% of the total variance in MMPI-A scale and subscale raw scores. Item-level results were discussed in terms of areas of congruence and dissimilarities from previously reported MMPI factor analyses in adolescent and adult samples, and scale-level factor results were presented in terms of clinical implications for the interpretation of MMPI-A scales and subscales.

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

    Science.gov (United States)

    Abramsky, Samson; Brandenburger, Adam

    2011-11-01

    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.

  13. Theoretical electronic structure of the cadmium monohalide molecules CdX (X = F, Cl, Br, I)

    Science.gov (United States)

    Badreddine, Khalil; Korek, Mahmoud

    2017-10-01

    The potential energy and dipole moment curves for the lowest electronic states in the representation 2s+1Λ(±) of CdX (X = F, Cl, Br, I) molecules are investigated via complete active space self-consistent field (CASSCF) and multi-reference configuration interaction MRCI (single and double excitation with Davidson correction). For the bound states of CdX diatomic molecules the bond distances Re, the vibrational harmonic frequencies ωe, the rotational constants Be, the electronic energies relative to the ground state Te, and the permanent and transition dipole moments have been computed. The dissociation energy limits of the atomic levels of CdX compounds are also calculated. The transition dipole moment between the ground state X2Σ+ and (2)2Σ+ is investigated. Consequently, the transition dipole moment values of the upper state at its equilibrium position |μ21 |, the emission angular frequency ω21, the Einstein coefficients of spontaneous and induced emissions (A21 and B21ω), the spontaneous radiative lifetime τspon, the emission cross section σ0, the line strength and the emission oscillator strength f21 are calculated along with the ionicity of the X2Σ+ and (2)2Σ+ states. The eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constants Dv and the abscissas of the turning points Rmin and Rmax of X2Σ+ states of the CdX diatomics are computed. The comparison of the results with those available in literature shows a very good agreement.

  14. 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.

  15. Assements of Level of Comfort on a Vibrating Structure

    DEFF Research Database (Denmark)

    Pedersen, Lars

    2008-01-01

    The serviceability limit state of structures is subject to increasing attention. Flooring-systems may encounter vertical vibrations that may be perceived as annoying by stationary persons sitting or standing on the structure. This can happen on office floors, on grand stands etc. where humans...... in motion (for instance people walking or jumping) can bring the structure into vibration. The paper looks into human perception of decaying oscillations of floors by doing experiments with a test floor with stationary humans atop. An impulsive load is directed to the floor, and after the decay, the persons...... 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...

  16. Theoretical investigations on diamondoids (CnHm, n = 10-41): Nomenclature, structural stabilities, and gap distributions.

    Science.gov (United States)

    Wang, Ya-Ting; Zhao, Yu-Jun; Liao, Ji-Hai; Yang, Xiao-Bao

    2018-01-07

    Combining the congruence check and the first-principles calculations, we have systematically investigated the structural stabilities and gap distributions of possible diamondoids (CnHm) with the carbon numbers (n) from 10 to 41. A simple method for the nomenclature is proposed, which can be used to distinguish and screen the candidates with high efficiency. Different from previous theoretical studies, the possible diamondoids can be enumerated according to our nomenclature, without any pre-determination from experiments. The structural stabilities and electronic properties have been studied by density functional based tight binding and first-principles methods, where a nearly linear correlation is found between the energy gaps obtained by these two methods. According to the formation energy of structures, we have determined the stable configurations as a function of chemical potential. The maximum and minimum energy gaps are found to be dominated by the shape of diamondoids for clusters with a given number of carbon atoms, while the gap decreases in general as the size increases due to the quantum confinement.

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

    Science.gov (United States)

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

    2015-01-25

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

  18. Teaching science and technology at primary school level: Theoretical and practical considerations for primary school teachers' professional training.

    OpenAIRE

    Walma van der Molen, Julie Henriëtte; van Aalderen-Smeets, Sandra; Asma, L.

    2010-01-01

    This paper focuses on the importance of starting science and technology education at a young age and at the consequential importance of providing primary school teachers with enough professional background to be able to effectively incorporate science and technology into their teaching. We will discuss a large-scale program in The Netherlands that is aimed at the professionalization of elementary school teachers in the field of science and technology. Theoretical and practical considerations ...

  19. Fine-structure energy levels and radiative rates in Si-like chlorine

    Science.gov (United States)

    Gupta, G. P.; Tayal, Vikas; Msezane, A. Z.

    2012-01-01

    Excitation energies and radiative rates for electric dipole (E1) transitions among the 86 fine-structure levels belonging to the configurations (1 s 22 s 22 p 6)3 s 23 p 2, 3 s3 p 3, 3 s 23 p3 d, 3 p 4, 3 s 23 p4 s, 3 s 23 p4 p, 3 s3 p 2(2 S)4 s, 3 s3 p 2(2 P)4 s, 3 s3 p 2(4 P)4 s, 3 s3 p 2(2 D)4 s, 3 s 23 p4 d and 3 s 23 p4 f of Cl IV are calculated using extensive configuration-interaction (CI) wave functions obtained with the CIV3 computer code of Hibbert. The relativistic effects in intermediate coupling are incorporated by means of the Breit-Pauli Hamiltonian. In order to keep the calculated energy splittings close to the energy values of the National Institute for Standards and Technology, we have made small adjustments to the diagonal elements of the Hamiltonian matrices. Our calculated energy levels, including their orderings, are in excellent agreement with the available NIST values. The mixing among several fine-structure levels is found to be very strong. From our radiative rates we have also calculated radiative lifetimes of the fine-structure levels. Significant differences between our calculated lifetimes and those from a sophisticated calculation for a few low lying levels are noted and discussed. In this calculation, we also predict new data for several fine-structure levels where no other theoretical and/or experimental results are available.

  20. 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.

  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. Structural and spectroscopic characterization of DMF complexes with nitrogen, carbon dioxide, ammonia and water. Infrared matrix isolation and theoretical studies

    Science.gov (United States)

    Sałdyka, Magdalena; Mielke, Zofia; Haupa, Karolina

    2018-02-01

    An infrared spectroscopic and MP2/6-311++G(2d,2p) study of the complexes between N,N-dimethylformamide (DMF) and nitrogen, carbon dioxide, water, ammonia trapped in solid argon matrices is reported. The 1:1 molecular complexes have been identified in the DMF/B/Ar matrices (B = N2, CO, H2O, NH3); their structures were determined by comparison of the spectra with the results of calculations. The analysis of the experimental and theoretical data indicate that the DMF-N2, CO complexes present in the matrices are stabilized by (C=)O⋯N and (C=)O⋯C van der Waals interactions. In turn, in the DMF-H2O, NH3 complexes the (C=)O⋯H(OH) and (C=)O⋯H(NH2) hydrogen bonding is present in which the carbonyl group of DMF acts as a proton acceptor. In all systems studied the C-H⋯X (X = N, C, O) bonding is a second intermolecular force stabilizing the planar complexes. Some spectral features indicate that for DMF-H2O, DMF-NH3 systems the nonplanar structures with the C=O⋯H interaction are also present. The study demonstrated the strong sensitivity of the CH stretching wavenumber to an involvement of the C-H and/or C=O groups of DMF in an intermolecular interaction.

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

    Science.gov (United States)

    Beheshti, Azizolla; Nozarian, Kimia; Babadi, Susan Soleymani; Noorizadeh, Siamak; Motamedi, Hossein; Mayer, Peter; Bruno, Giuseppe; Rudbari, Hadi Amiri

    2017-05-01

    Two new compounds namely [Cu(SCN)(μ-L)]n (1) and {[Ag (μ2-L)](ClO4)}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 CuS2N 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 AgS4 tetrahedral geometry with 4-membered Ag2S2 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.

  5. Atomic-Level Structural Dynamics of Polyoxoniobates during DMMP Decomposition.

    Science.gov (United States)

    Wang, Qi; Chapleski, Robert C; Plonka, Anna M; Gordon, Wesley O; Guo, Weiwei; Nguyen-Phan, Thuy-Duong; Sharp, Conor H; Marinkovic, Nebojsa S; Senanayake, Sanjaya D; Morris, John R; Hill, Craig L; Troya, Diego; Frenkel, Anatoly I

    2017-04-10

    Ambient pressure in situ synchrotron-based spectroscopic techniques have been correlated to illuminate atomic-level details of bond breaking and formation during the hydrolysis of a chemical warfare nerve agent simulant over a polyoxometalate catalyst. Specifically, a Cs8[Nb6O19] polyoxoniobate catalyst has been shown to react readily with dimethyl methylphosphonate (DMMP). The atomic-level transformations of all reactant moieties, the [Nb6O19]8- polyanion, its Cs+ counterions, and the DMMP substrate, were tracked under ambient conditions by a combination of X-ray absorption fine structure spectroscopy, Raman spectroscopy, and X-ray diffraction. Results reveal that the reaction mechanism follows general base (in contrast to specific base) hydrolysis. Together with computational results, the work demonstrates that the ultimate fate of DMMP hydrolysis at the Cs8[Nb6O19] catalyst is strong binding of the (methyl) methylphosphonic acid ((M)MPA) product to the polyanions, which ultimately inhibits catalytic turnover.

  6. 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

  7. 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

  8. 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

  9. Theoretical and experimental evaluation of structural and optical properties of novel zinc-benzimidazole metal complex doped in polystyrene matrices

    Science.gov (United States)

    Praveen, P. A.; Babu, R. Ramesh

    2017-05-01

    A novel zinc incorporated benzimidazole metal complex (diacetobis (1H-benzimidazole) Zn(II)) is synthesized by a simple chemical route. The structure of the obtained complex is predicted using FTIR and EPR spectroscopy and further confirmed using semiempirical simulation of vibrational frequencies. Theoretical energy gap of the complex is about 3.2 eV and the hyperpolarizability calculations show that the third harmonic generation dominates over other mechanisms in the complex. Recorded absorption spectrum of the complex shows a broad absorption band between 200 and 300 nm corresponding to π-π transitions. To evaluate the third order nonlinear optical properties experimentally, the complex is doped into a polystyrene matrix with different weight percentages and fabricated as freestanding films. The films are subjected to Z-scan analysis and from the open and closed aperture scans the samples are found to have a reverse saturable absorption and self focusing effect. The calculated third order susceptibilities are of the order of 10-4 esu, which is one of the largest values reported in literature.

  10. Theoretical investigations on the structure and properties of p-n-alkoxy benzoic acid based liquid crystals

    Energy Technology Data Exchange (ETDEWEB)

    Subhapriya, P., E-mail: subhapriyachem@gmail.com; Dhanapal, V.; Sadasivam, K.; Vijayanand, P. S. [Department of Physical sciences, Bannari Amman Institute of Technology (Autonomous), Sathyamangalam, Erode-638 401, Tamil Nadu (India)

    2016-05-06

    The present study focused on the structural conformations, alkoxy chain lengths and mesogenic properties of two mole of alkoxy benzoic acid(nOBA) and one mole of suberic acid (SA) hydrogen bonded (nOBASA) complexes (n=8 to 10) by density functional theory (DFT) calculations and the Fourier Transform Infrared (FT-IR) spectrum. The intermolecular hydrogen bond formation was confirmed by the optimized geometric bond lengths and bond angles obtained by computation. Using the natural bond orbital (NBO) analysis, the stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed. Results obtained shows that the charge in electron density (ED) in σ*and π* antibonding orbital and second order delocalization energies E(2) authorizes the occurrence of intermolecular charge transfer. The molecular electrostatic potential (MEP) surface map is plotted over the optimized geometry of the molecule to obtain the chemical reactivity of the molecule. From the local charge distributions, the mesomorphic behavior and the nematic phase stabilities for each of the molecule have been predicted. Finally the calculated result is applied to simulated infrared spectra of 8OBASA mesogens which shows good agreement with the observed spectra. The comparison of the theoretical results obtained with the experimental ones shows the reliability of this DFT method.

  11. 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.

  12. Anion Recognition by Pyrylium Cations and Thio-, Seleno- and Telluro- Analogues: A Combined Theoretical and Cambridge Structural Database Study

    Directory of Open Access Journals (Sweden)

    David Quiñonero

    2015-06-01

    Full Text Available Pyrylium salts are a very important class of organic molecules containing a trivalent oxygen atom in a six-membered aromatic ring. In this manuscript, we report a theoretical study of pyrylium salts and their thio-, seleno- and telluro- analogues by means of DFT calculations. For this purpose, unsubstituted 2,4,6-trimethyl and 2,4,6-triphenyl cations and anions with different morphologies were chosen (Cl–, NO3– and BF4–. The complexes were characterized by means of natural bond orbital and “atoms-in-molecules” theories, and the physical nature of the interactions has been analyzed by means of symmetry-adapted perturbation theory calculations. Our results indicate the presence of anion-π interactions and chalcogen bonds based on both σ- and π-hole interactions and the existence of very favorable σ-complexes, especially for unsubstituted cations. The electrostatic component is dominant in the interactions, although the induction contributions are important, particularly for chloride complexes. The geometrical features of the complexes have been compared with experimental data retrieved from the Cambridge Structural Database.

  13. Anion Recognition by Pyrylium Cations and Thio-, Seleno- and Telluro- Analogues: A Combined Theoretical and Cambridge Structural Database Study.

    Science.gov (United States)

    Quiñonero, David

    2015-06-24

    Pyrylium salts are a very important class of organic molecules containing a trivalent oxygen atom in a six-membered aromatic ring. In this manuscript, we report a theoretical study of pyrylium salts and their thio-, seleno- and telluro- analogues by means of DFT calculations. For this purpose, unsubstituted 2,4,6-trimethyl and 2,4,6-triphenyl cations and anions with different morphologies were chosen (Cl-, NO3- and BF4-). The complexes were characterized by means of natural bond orbital and "atoms-in-molecules" theories, and the physical nature of the interactions has been analyzed by means of symmetry-adapted perturbation theory calculations. Our results indicate the presence of anion-π interactions and chalcogen bonds based on both σ- and π-hole interactions and the existence of very favorable σ-complexes, especially for unsubstituted cations. The electrostatic component is dominant in the interactions, although the induction contributions are important, particularly for chloride complexes. The geometrical features of the complexes have been compared with experimental data retrieved from the Cambridge Structural Database.

  14. A Two-Level Structure for Compressing Aligned Bitexts

    Science.gov (United States)

    Adiego, Joaquín; Brisaboa, Nieves R.; Martínez-Prieto, Miguel A.; Sánchez-Martínez, Felipe

    A bitext, or bilingual parallel corpus, consists of two texts, each one in a different language, that are mutual translations. Bitexts are very useful in linguistic engineering because they are used as source of knowledge for different purposes. In this paper we propose a strategy to efficiently compress and use bitexts, saving, not only space, but also processing time when exploiting them. Our strategy is based on a two-level structure for the vocabularies, and on the use of biwords, a pair of associated words, one from each language, as basic symbols to be encoded with an ETDC [2] compressor. The resulting compressed bitext needs around 20% of the space and allows more efficient implementations of the different types of searches and operations that linguistic engineerings need to perform on them. In this paper we discuss and provide results for compression, decompression, different types of searches, and bilingual snippets extraction.

  15. How Neighborhood Poverty Structures Types and Levels of Social Integration.

    Science.gov (United States)

    Marcus, Andrea Fleisch; Echeverria, Sandra E; Holland, Bart K; Abraido-Lanza, Ana F; Passannante, Marian R

    2015-09-01

    Social integration is fundamental to health and well-being. However, few studies have explored how neighborhood contexts pattern types and levels of social integration that individuals experience. We examined how neighborhood poverty structures two dimensions of social integration: integration with neighbors and social integration more generally. Using data from the United States Third National Health and Nutrition Examination Survey, we linked study participants to percent poverty in their neighborhood of residence (N = 16,040). Social integration was assessed using a modified Social Network Index and neighborhood integration based on yearly visits with neighbors. We fit multivariate logistic regression models that accounted for the complex survey design. Living in high poverty neighborhoods was associated with lower social integration but higher visits with neighbors. Neighborhood poverty distinctly patterns social integration, demonstrating that contexts shape the extent and quality of social relationships.

  16. Modeling level structures of odd-odd deformed nuclei

    Energy Technology Data Exchange (ETDEWEB)

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

    1984-09-07

    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 /sup 238/Np, /sup 244/Am, and /sup 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.

  17. Creating a Community of Practice to Prevent Suicide Through Multiple Channels: Describing the Theoretical Foundations and Structured Learning of PC CARES.

    Science.gov (United States)

    Wexler, Lisa; McEachern, Diane; DiFulvio, Gloria; Smith, Cristine; Graham, Louis F; Dombrowski, Kirk

    2016-01-01

    It is critical to develop practical, effective, ecological, and decolonizing approaches to indigenous suicide prevention and health promotion for the North American communities. The youth suicide rates in predominantly indigenous small, rural, and remote Northern communities are unacceptably high. This health disparity, however, is fairly recent, occurring over the last 50 to 100 years as communities experienced forced social, economic, and political change and intergenerational trauma. These conditions increase suicide risk and can reduce people's access to shared protective factors and processes. In this context, it is imperative that suicide prevention includes--at its heart--decolonization, while also utilizing the "best practices" from research to effectively address the issue from multiple levels. This article describes such an approach: Promoting Community Conversations About Research to End Suicide (PC CARES). PC CARES uses popular education strategies to build a "community of practice" among local and regional service providers, friends, and families that fosters personal and collective learning about suicide prevention in order to spur practical action on multiple levels to prevent suicide and promote health. This article will discuss the theoretical underpinnings of the community intervention and describe the form that PC CARES takes to structure ongoing dialogue, learning, solidarity, and multilevel mobilization for suicide prevention. © The Author(s) 2016.

  18. 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.

  19. Significance of weak interactions in imidazolium picrate ionic liquids: spectroscopic and theoretical studies for molecular level understanding.

    Science.gov (United States)

    Panja, Sumit Kumar; Dwivedi, Nidhi; Noothalapati, Hemanth; Shigeto, Shinsuke; Sikder, A K; Saha, Abhijit; Sunkari, Sailaja S; Saha, Satyen

    2015-07-21

    The effects of interionic hydrogen bonding and π-π stacking interactions on the physical properties of a new series of picrate anion based ionic liquids (ILs) have been investigated experimentally and theoretically. The existence of aromatic (C2-HO) and aliphatic (C7-HO-N22 and C6-HO-N20) hydrogen bonding and π-π stacking interactions in these ILs has been observed using various spectroscopic techniques. The aromatic and aliphatic C-HO hydrogen bonding interactions are found to have a crucial role in binding the imidazolium cation and picrate anion together. However, the π-π stacking interactions between two successive layers are found to play a decisive role in tight packing in ILs leading to differences in physical properties. The drastic difference in the melting points of the methyl and propyl derivatives (mmimPic and pmimPic respectively) have been found to be primarily due to the difference in the strength and varieties of π-π stacking interactions. While in mmimPic, several different types of π-π stacking interactions between the aromatic rings (such as picrate-picrate, picrate-imidazole and imidazolium-imidazolium cation rings) are observed, only one type of π-π stacking interaction (picrate-picrate rings) is found to exist in the pmimPic IL. NMR spectroscopic studies reveal that the interaction of these ILs with solvent molecules is different and depends on the dielectric constant of the solvent. While an ion solvation model explains the solvation in high dielectric solvents, an ion-pair solvation model is found to be more appropriate for low dielectric constant solvents. The enhanced stability of these investigated picrate ILs compared with that of inorganic picrate salts under high doses of γ radiation clearly indicates the importance of weak interionic interactions in ILs, and also opens up the possibility of the application of picrate ILs as prospective diluents in nuclear separation for advanced fuel cycling process.

  20. 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

  1. 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.)

  2. The theoretical simulation on electrostatic distribution of 1st proximity region in proximity focusing low-light-level image intensifier

    Science.gov (United States)

    Zhang, Liandong; Bai, Xiaofeng; Song, De; Fu, Shencheng; Li, Ye; Duanmu, Qingduo

    2015-03-01

    Low-light-level night vision technology is magnifying low light level signal large enough to be seen by naked eye, which uses the photons - photoelectron as information carrier. Until the micro-channel plate was invented, it has been possibility for the realization of high performance and miniaturization of low-light-level night vision device. The device is double-proximity focusing low-light-level image intensifier which places a micro-channel plate close to photocathode and phosphor screen. The advantages of proximity focusing low-light-level night vision are small size, light weight, small power consumption, no distortion, fast response speed, wide dynamic range and so on. It is placed parallel to each other for Micro-channel plate (both sides of it with metal electrode), the photocathode and the phosphor screen are placed parallel to each other. The voltage is applied between photocathode and the input of micro-channel plate when image intensifier works. The emission electron excited by photo on the photocathode move towards to micro-channel plate under the electric field in 1st proximity focusing region, and then it is multiplied through the micro-channel. The movement locus of emission electrons can be calculated and simulated when the distributions of electrostatic field equipotential lines are determined in the 1st proximity focusing region. Furthermore the resolution of image tube can be determined. However the distributions of electrostatic fields and equipotential lines are complex due to a lot of micro-channel existing in the micro channel plate. This paper simulates electrostatic distribution of 1st proximity region in double-proximity focusing low-light-level image intensifier with the finite element simulation analysis software Ansoft maxwell 3D. The electrostatic field distributions of 1st proximity region are compared when the micro-channel plates' pore size, spacing and inclination angle ranged. We believe that the electron beam movement

  3. Theoretical investigation on electronic structure and second-order nonlinear optical properties of novel hexamolybdate-organoimido-(car)borane hybrid.

    Science.gov (United States)

    Ma, Nana; Yan, Likai; Guan, Wei; Qiu, Yongqing; Su, Zhongmin

    2012-04-28

    We report a theoretical study based on density functional theory (DFT) on the geometric and electronic structure, linear optical and second-order nonlinear optical properties of a series of new inorganic-organic hybrid hexamolybdate-organoimido-(car)boranes. By the incorporation of borane/carborane at the end of the phenyl ring of the organoimido segment, the studied systems show excellent nonlinear optical (NLO) response than the organoimido-substituted hexamolybdate. The computed static first hyperpolarizability β(vec) value of [Mo(6)O(18)(NC(8)H(8))(B(12)H(11))](4-) (II) is largest, -167.2 × 10(-30) esu, and a higher β(vec) value of [Mo(6)O(18)(NC(8)H(8))(C(2)B(10)H(11))](2-) (III-2p) is 58.6 × 10(-30) esu. Moreover, the time-dependent (TD)DFT calculation illustrates that the maximum absorption, which is helpful for the large NLO responses, is mainly assigned to the charge transfer (CT) from (car)borane and organoimido segment to the hexamolybdate cluster. The density of density (DOS) calculations further illustrate the excitation from valence orbitals of boron atoms to that of Mo and O atoms in hexamolybdate can be responsible for larger NLO responses. The linear and nonlinear optical properties of species III both vary with the position of the vertex on the carborane. Furthermore, the order of the β(vec) values is consistent with the bathochromic shift of the maximum absorption for our studied systems, and the studied systems show a wider transparency range extending into the entire visible and infrared (IR) region. This journal is © the Owner Societies 2012

  4. 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...

  5. 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.

  6. 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.

  7. 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.

    2011-08-01

    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 (SARwb) are provided to keep the whole-body temperature increase (Tbody, incr) under 1 °C during 30 min. Additional restrictions on the peak 10 g spatial-averaged SAR (SAR10g) are provided to prevent excessive localized tissue heating. The objective of this study is to assess the localized peak temperature increase (Tincr, max) in children upon exposure at the reference levels. Finite-difference time-domain modeling was used to calculate Tincr, 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 Tincr, 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 Tincr, 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

    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.

  9. Laser-induced modulation of the Landau level structure in single-layer graphene

    Science.gov (United States)

    López, Alexander; Di Teodoro, Antonio; Schliemann, John; Berche, Bertrand; Santos, Benjamin

    2015-12-01

    We present perturbative analytical results of the Landau level quasienergy spectrum, autocorrelation function, and out-of-plane pseudospin polarization for a single graphene sheet subject to intense circularly polarized Terahertz radiation. For the quasienergy spectrum, we find a striking nontrivial level-dependent dynamically induced gap structure. This photoinduced modulation of the energy band structure gives rise to shifts of the revival times in the autocorrelation function and it also leads to modulation of the oscillations in the dynamical evolution of the out-of-plane pseudospin polarization, which measures the angular momentum transfer between light and graphene electrons. For a coherent state, chosen as an initial pseudospin configuration, the dynamics induces additional quantum revivals of the wave function that manifest as shifts of the maxima and minima of the autocorrelation function, with additional partial revivals and beating patterns. These additional maxima and beating patterns stem from the effective dynamical coupling of the static eigenstates. We discuss the possible experimental detection schemes of our theoretical results and their relevance in new practical implementation of radiation fields in graphene physics.

  10. Calcium and heterometallic manganese-calcium complexes supported by tripodal pyridine-carboxylate ligands: structural, EPR and theoretical investigations.

    Science.gov (United States)

    Gerey, Bertrand; Gennari, Marcello; Gouré, Eric; Pécaut, Jacques; Blackman, Allan; Pantazis, Dimitrios A; Neese, Frank; Molton, Florian; Fortage, Jérôme; Duboc, Carole; Collomb, Marie-Noëlle

    2015-07-28

    Carboxylate-bridged Mn(II)-Ca(II) complexes are potentially relevant for mimicking the first stages of the Oxygen-Evolving Complex (OEC) assembly process. Here, we report on new homonuclear Ca(II) and heteronuclear Mn(II)–Ca(II) complexes with carboxylate-functionalized tripodal tris(2-pyridylmethyl)amine ligands, the heptadentate H3tpaa, previously reported, and the new hexadentate H2tpada, containing respectively three and two carboxylate units. The mononuclear [Ca(Htpaa)(OH2)] (Ca1) and dinuclear [Ca(tpada)(OH2)2]2 (Ca2) calcium complexes, as well as the tetranuclear [{Mn(tpaa)}2{Ca(OH2)5(μ-OH2)}2][Mn(tpaa)]2 (Mn2Ca2·2Mn) and dinuclear [Mn(tpada)ClCa(OH2)2.67(MeOH)2.33]Cl (MnCa) heterometallic species have been structurally characterized; the syntheses of Ca1 and Mn2Ca2·2Mn being previously reported by us (Inorg. Chem., 2015, 54, 1283). The Mn(II) and Ca(II) are linked by two μ1,1-bridging carboxylates in MnCa, while only one μ1,3-carboxylate bridge connects each Ca2+ ion to each Mn(II) in Mn2Ca2. A variable number of water molecules (n = 1 to 7) are coordinated to Ca in all complexes, most of them being involved in hydrogen-bond networks, in analogy to what occurs in the photosystem II. All donor atoms of the tpaa3- and tpada2- ligands are coordinated to the Mn2+ ions, despite the unusually long distance between the Mn2+ ion and the tertiary amine imposed by the constraining nature of the ligands, as supported by theoretical calculations. Solid state EPR spectroscopy, in combination with DFT calculations, has also shown that the Ca2+ ion has an effect on the electronic parameters (zero field splitting) of the linked Mn(II) in the case of MnCa (μ1,1-carboxylate bridges). In Mn2Ca2 (μ1,3-carboxylate bridge) the Ca2+ ion induces only slight structural changes in the Mn coordination sphere.

  11. 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.

  12. Towards high-level theoretical studies of large biodiesel molecules: an ONIOM [QCISD(T)/CBS:DFT] study of hydrogen abstraction reactions of C(n)H(2n+1)COOC(m)H(2m+1) + H.

    Science.gov (United States)

    Zhang, Lidong; Zhang, Peng

    2015-01-07

    Recent interest in biodiesel combustion urges the need for the theoretical chemical kinetics of large alkyl ester molecules. This is, however, computationally challenging for prevalent high-level electronic structure theory based methods. The hydrogen abstraction reactions of alky esters CnH2n+1COOCmH2m+1 (n = 1-5, 9, 15; m = 1, 2) by a hydrogen radical were investigated by a computational technique based on a two-layer ONIOM method, employing a QCISD(T)/CBS method for the high layer and a DFT method for the low layer. The calculated energy barriers and heats of reaction, using the ONIOM method with a minimum of the required chemically active portion, are in very good agreement with those obtained using the widely accepted high-level QCISD(T)/CBS theory because the computational errors were less than 0.1 kcal mol(-1) for all the tested cases. The ONIOM[QCISD(T)/CBS:DFT] method provides a computationally accurate and affordable approach to the high-level theoretical chemical kinetics of large biodiesel molecules.

  13. Existence and functionality of emergency obstetric care services at district level in Kenya: theoretical coverage versus reality.

    Science.gov (United States)

    Echoka, Elizabeth; Kombe, Yeri; Dubourg, Dominique; Makokha, Anselimo; Evjen-Olsen, Bjørg; Mwangi, Moses; Byskov, Jens; Olsen, Øystein Evjen; Mutisya, Richard

    2013-03-25

    The knowledge on emergency obstetric care (EmOC) is limited in Kenya, where only partial data from sub-national studies exist. The EmOC process indicators have also not been integrated into routine health management information system to monitor progress in safe motherhood interventions both at national and lower levels of the health system. In a country with a high maternal mortality burden, the implication is that decision makers are unaware of the extent of need for life-saving care and, therefore, where to intervene. The objective of the study was to assess the actual existence and functionality of EmOC services at district level. This was a facility-based cross-sectional study. Data were collected from 40 health facilities offering delivery services in Malindi District, Kenya. Data presented are part of the "Response to accountable priority setting for trust in health systems" (REACT) study, in which EmOC was one of the service areas selected to assess fairness and legitimacy of priority setting in health care. The main outcome measures in this study were the number of facilities providing EmOC, their geographical distribution, and caesarean section rates in relation to World Health Organization (WHO) recommendations. Among the 40 facilities assessed, 29 were government owned, seven were private and four were voluntary organisations. The ratio of EmOC facilities to population size was met (6.2/500,000), compared to the recommended 5/500,000. However, using the strict WHO definition, none of the facilities met the EmOC requirements, since assisted delivery, by vacuum or forceps was not provided in any facility. Rural-urban inequities in geographical distribution of facilities were observed. The facilities were not providing sufficient life-saving care as measured by caesarean section rates, which were below recommended levels (3.7% in 2008 and 4.5% in 2009). The rates were lower in the rural than in urban areas (2.1% vs. 6.8%; p < 0.001 ) in 2008 and (2.7% vs

  14. Structural change in Dutch agriculture; impact on farm level statistics

    NARCIS (Netherlands)

    Vrolijk, H.C.J.; Poppe, K.J.

    2016-01-01

    Structural change has been a constant factor in agriculture, the Netherlands included. For decades the number of farms has decreased and the size of farms has increased. Agricultural statistics help to analyse and understand structural change, but at the same time structural change affects and to

  15. Theoretical investigation of the thermodynamic structures and kinetic water-exchange reactions of aqueous Al(III)-salicylate complexes

    Science.gov (United States)

    Shi, Wenjing; Jin, Xiaoyan; Dong, Shaonan; Bi, Shuping

    2013-11-01

    Density functional theory (DFT) calculations were performed on the structures and water-exchange reactions of aqueous Al(III)-salicylate complexes. Based on the four models (gas phase (GP); polarizable continuum model (PCM), which estimates the bulk solvent effect; supermolecule model (SM), which considers the explicit solvent effect, and supermolecule-polarizable continuum model (SM-PCM), which accounts for both types of solvent effects), we systematically conducted this study by examining three different properties of the complexes. (1) The microscopic properties of the aqueous Al(III)-salicylate complexes were studied by optimizing their various structures (including the possible 1:1 mono- and bidentate complexes, cis and trans isomers of the 1:2 bidentate complexes and 1:3 bidentate complexes) at the B3LYP/6-311+G(d, p) level. (2) The 27Al and 13C NMR chemical shifts were calculated using the GIAO method at the HF/6-311+G(d, p) level. The calculation results show that the values obtained with the SM-PCM models are in good agreement with the experimental data available in the literature, indicating that the models we employed are appropriate for Al(III)-salicylate complexes. (3) The water-exchange reactions of 1:1 mono- and bidentate Al(III)-salicylate complexes were simulated using supermolecule models at the B3LYP/6-311+G(d, p) level. The logarithm of the water-exchange rate constant (log kex) of the 1:1 bidentate complex predicted using the "log kex-dAl-OH2" correlation is 4.0, which is in good agreement with the experimental value of 3.7, whereas the calculated range of log kex of the 1:1 monodentate complexes is 1.3-1.9. By effectively combining the results for the thermodynamic static structures with the simulations of the kinetic water-exchange reactions, this work promotes further understanding of the configurations and formation mechanism of Al(III)-salicylate complexes.

  16. Theoretical Comparative Study of the Structure, Dynamics and Electronic Properties of Five Ally Molecules: Allicin, Methyl Propyl Disulfide (MPD), Allyl Methyl Sulfide (AMS), S-allyl cysteine (SAC) and S-allyl mercaptocysteine (SAMC)

    Science.gov (United States)

    Deniz Calisir, Emine; Erkoc, Sakir; Yildirim, Handan; Kara, Abdelkader; Rahman, Talat S.; Selvi, Mahmut; Erkoc, Figen

    2006-03-01

    The structural, dynamics and electronic properties of five allyl molecules have been investigated theoretically by performing semi-empirical molecular orbital (AM1 and PM3), ab-initio (RHF) and density functional theory calculations. The geometry of the molecules have been optimized, the vibrational spectra and the electronic properties of the molecules have been calculated in their ground states in gas phase. For each molecule, we found that the optimized geometries resulting from calculations based on the three levels of accuracy, to be very similar. However, we found that an accurate description of the vibrational properties of these molecules necessitates calculations at the ab-initio level. The electronic structures of these molecules were performed at the DFT level, resulting in an accurate description of the HOMO-LUMO gap and the local charges.

  17. Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study.

    Science.gov (United States)

    Dostanić, J; Lončarević, D; Zlatar, M; Vlahović, F; Jovanović, D M

    2016-10-05

    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 σp 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 TiO2 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. Copyright © 2016 Elsevier B.V. All rights reserved.

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

    Energy Technology Data Exchange (ETDEWEB)

    Galasso, V. [Dipartimento di Scienze Chimiche, Universita di Trieste, I-34127 Trieste (Italy)], E-mail: galasso@univ.trieste.it; Kovac, B. [Ruder Boskovic Institute, HR-10002 Zagreb (Croatia); Modelli, A. [Dipartimento di Chimica ' G. Ciamician' , Universita di Bologna, I-40129 Bologna (Italy); Centro Interdipartimentale di Ricerca in Scienze Ambientali, Universita di Bologna, I-48100 Ravenna (Italy)

    2007-06-20

    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 {beta} isomer with the axial substituent group is found to be energetically more stable than the {alpha} 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 {sigma}* MO, mainly localized on the O-O bridge, occurs at an energy (1.7 eV) exceptionally low for

  19. Interactions fulvate-metal (Zn²⁺, Cu²⁺ and Fe²⁺): theoretical investigation of thermodynamic, structural and spectroscopic properties.

    Science.gov (United States)

    Bertoli, Alexandre C; Garcia, Jerusa S; Trevisan, Marcello G; Ramalho, Teodorico C; Freitas, Matheus P

    2016-04-01

    The use of theoretical calculation to determine structural properties of fulvate-metal complex (zinc, copper and iron) is here related. The species were proposed in the ratio 1:1 and 2:1 for which the molecular structure was obtained through the semi-empirical method PM6. The calculation of thermodynamic stability ([Formula: see text]) predicted that the iron complex were more exo-energetic. Metallic ions were coordinated to the phtalate groups of the model-structure of fulvic acid Suwannee River and the calculations of vibrational frequencies suggested that hydrogen bonds may help on the stability of the complex formation.

  20. Experimental and theoretical study of fluid-structure interactions in plunging hydrofoils and gravity-driven falling plates

    Science.gov (United States)

    Tian, Ruijun

    Two typical unsteady fluid-structure interaction problems have been investigated in the present study. One of them was about actively plunged flexible hydrofoil; the other was about gravity-driven falling plates in water. Real-time velocity field and dynamic response on the moving objects were measured to study these unsteady and highly nonlinear problems. For a long time, scientists have believed that bird and insect flight benefits greatly from the flexibility and morphing facility of their wings via flapping motion. A significant advantage flexible wing models have over quasi-steady rigid wing models is a much higher lift generation capability. Both experimental and computational studies have shown that the leading and trailing edge vortexes (LEV and TEV) play a major role in the efficient generation of such unconventionally high lift force. In this study, two NACA0012 miniature hydrofoils, one flexible and the other rigid, were actively plunged at various frequencies in a viscous glycerol-water solution to study the influence of flexibility. Two-dimensional, phase-locked particle image velocimetry (PIV) measurements were conducted to investigate the temporal and spacial development of LEVs and TEVs. Simultaneous measurements of lift and thrust forces were recorded to reveal the relationship between hydrodynamic force and the evolution of the surrounding flow field. Results from the flexible hydrofoil were compared to those from the rigid one in order to quantitatively analyze the effects of flexibility. The second problem focused on fluid-structure interaction of gravity driven falling plates. Falling leaves and paper cards in air has drawn plenty of research interest in the past decades to investigate the interaction between the fluid flow and the falling object. In this research, time-resolved PIV were employed to experimentally visualize the flow field evolution around the gravity-driven falling plates. The plates were made of different materials with

  1. Vapor-phase Raman spectra, theoretical calculations, and the vibrational and structural properties of cis- and trans-stilbene.

    Science.gov (United States)

    Egawa, Toru; Shinashi, Kiyoaki; Ueda, Toyotoshi; Ocola, Esther J; Chiang, Whe-Yi; Laane, Jaan

    2014-02-13

    The vapor-phase Raman spectra of cis- and trans-stilbene have been collected at high temperatures and assigned. The low-frequency skeletal modes were of special interest. The molecular structures and vibrational frequencies of both molecules have also been obtained using MP2/cc-pVTZ and B3LYP/cc-pVTZ calculations, respectively. The two-dimensional potential map for the internal rotations around the two Cphenyl-C(═C) bonds of cis-stilbene was generated by using a series of B3LYP/cc-pVTZ calculations. It was confirmed that the molecule has only one conformer with C2 symmetry. The energy level calculation with a two-dimensional Hamiltonian was carried out, and the probability distribution for each level was obtained. The calculation revealed that the "gearing" internal rotation in which the two phenyl rings rotate with opposite directions has a vibrational frequency of 26 cm(-1), whereas that of the "antigearing" internal rotation in which the phenyl rings rotate with the same direction is about 52 cm(-1). In the low vibrational energy region the probability distribution for the gearing internal rotation is similar to that of a one-dimensional harmonic oscillator, and in the higher region the motion behaves like that of a free rotor.

  2. Spectroscopic and theoretical studies on the structural, electronic, and optical properties of zinc octaethylporphyrin/C60 co-deposited films.

    Science.gov (United States)

    Onoe, Jun; Watanabe, Shinta; Kato, Shiro; Nakaya, Masato; Bucher, Jean-Pierre

    2017-12-07

    We have examined the structural, electronic, and optical properties of zinc-octaethylporphyrin [Zn(OEP)]/C60 co-deposited films to elucidate the donor (D)-acceptor (A) interactions at the D/A interface of heterojunction organic solar cells (OSCs), using Fourier-transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), ultraviolet-visible (UV-vis) spectroscopy, and photoluminescence (PL) spectroscopy in combination with first-principles and semi-empirical calculations. The FT-IR and XRD results indicated that Zn(OEP) and C60 were mixed with each other at the molecular level in the co-deposited film. The theoretical calculations suggested that in the interfacial region, it is energetically preferable for the C60 molecule to face the center of the planar structure of Zn(OEP) at a distance of 2.8 Å rather than the edge of the structure at a distance of 5.0 Å. After consideration of the C60 solvent effects, this coordination model for C60-Zn(OEP) adequately explained the line shift of the UV-vis peaks with respect to the proportion of C60 in the co-deposited films. A comparison of the energy level diagrams of Zn(OEP) before and after the interaction with C60 revealed that the LUMO, HOMO, and HOMO-1 were significantly affected by the interaction with C60. In particular, the HOMO-1 wave function became spread over a portion of C60, although the charge transfer between Zn(OEP) and C60 was almost negligible. Since no PL peaks (S1 → S0) from the excited Soret band of Zn(OEP) were observed for the Zn(OEP)/C60 co-deposited films, the D/A mixing layers played a crucial role in completely dissolving the photogenerated excitons to electrons-hole pairs that cause the short-circuit current, which is relevant to improving the energy conversion efficiency of OSCs.

  3. Spectroscopic and theoretical studies on the structural, electronic, and optical properties of zinc octaethylporphyrin/C60 co-deposited films

    Science.gov (United States)

    Onoe, Jun; Watanabe, Shinta; Kato, Shiro; Nakaya, Masato; Bucher, Jean-Pierre

    2017-12-01

    We have examined the structural, electronic, and optical properties of zinc-octaethylporphyrin [Zn(OEP)]/C60 co-deposited films to elucidate the donor (D)-acceptor (A) interactions at the D/A interface of heterojunction organic solar cells (OSCs), using Fourier-transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), ultraviolet-visible (UV-vis) spectroscopy, and photoluminescence (PL) spectroscopy in combination with first-principles and semi-empirical calculations. The FT-IR and XRD results indicated that Zn(OEP) and C60 were mixed with each other at the molecular level in the co-deposited film. The theoretical calculations suggested that in the interfacial region, it is energetically preferable for the C60 molecule to face the center of the planar structure of Zn(OEP) at a distance of 2.8 Å rather than the edge of the structure at a distance of 5.0 Å. After consideration of the C60 solvent effects, this coordination model for C60-Zn(OEP) adequately explained the line shift of the UV-vis peaks with respect to the proportion of C60 in the co-deposited films. A comparison of the energy level diagrams of Zn(OEP) before and after the interaction with C60 revealed that the LUMO, HOMO, and HOMO-1 were significantly affected by the interaction with C60. In particular, the HOMO-1 wave function became spread over a portion of C60, although the charge transfer between Zn(OEP) and C60 was almost negligible. Since no PL peaks (S1 → S0) from the excited Soret band of Zn(OEP) were observed for the Zn(OEP)/C60 co-deposited films, the D/A mixing layers played a crucial role in completely dissolving the photogenerated excitons to electrons-hole pairs that cause the short-circuit current, which is relevant to improving the energy conversion efficiency of OSCs.

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

    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, ...

  5. 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...

  6. 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.

  7. 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.

  8. 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

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

    Science.gov (United States)

    Remko, Milan; Swart, Marcel; Bickelhaupt, F Matthias

    2006-03-15

    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]imidazolidine (clonidine), 1-(N-dicyclopropylmethyl)amino-2-oxazoline (rilmenidine), 4-chloro-N-(4,5-dihydro-1H-imidazol-2yl)-6-methoxy-2-methyl-5-pyrimidinamine (moxonidine), N-(dicyclopropylmethyl)-4,5-dihydro-1H-pyrrol-2-amine (aminopyrroline), N-dicyclopropylmethyl-4,5-dihydrothiazol-2-amine (aminothiazoline), 4,5-dihydro-2-(2-methoxyphenyl)-1H-imidazole (compound_6), 4,5-dihydro-2-(3-methylthiophen-2-yl)-1H-imidazole (compound_7), N-(2-chloro-4-iodophenyl)-4,5-dihydro-5-methyl-3H-pyrrol-2-amine (LNP_911), N-amidino-3,5-diamino-6-chloropyrazine-carboxamide (amiloride), 2-(1,4-benzodioxan-2-yl)-2-imidazoline (idazoxan), (+/-)-2-(2-ethyl-2,3-dihydro-2-benzofuranyl)-2-imidazoline (efaroxan), (4-aminobutyl)guaninine (agmatine), and 1-methyl-9H-pyrido[3,4-b]indole (harmane) have been studied using Becke3LYP/6-31+G(d,p) and BP86/TZ2P DFT methods. The optimized geometries indicate that these molecules show a distinctly nonplanar configuration of the imidazoline and oxazoline moieties. In the gas-phase, rilmenidine and aminothiazoline exist in two forms (amino and imino), the amino tautomers being more stable by about 6 kJ/mol. The calculations showed, in agreement with experiments, that clonidine, moxonidine, and LNP_911 exist in a more stable imino tautomer. The tautomer containing the amino group is by about 30 kJ/mol less stable. Computations that include the effect of solvation indicated that also in water the relative stability order of individual tautomers (amino and imino forms) is preserved. The computed pKa values varied between 6.7 and 9.0, and correlate well with the available experimental pKa's found in the literature. Among the clinically useful antihypertensives

  10. Theoretical Framework for Robustness Evaluation

    DEFF Research Database (Denmark)

    Sørensen, John Dalsgaard

    2011-01-01

    the importance of robustness for structural design is widely recognized the code requirements are not specified in detail, which makes the practical use difficult. This paper describes a theoretical and risk based framework to form the basis for quantification of robustness and for pre-normative guidelines....... This includes different measures to quantify the level of robustness taking into account the reliability of the structural system and the consequences of failure. The robustness measures are: 1) risk-based, 2) reliability-based and 3) deterministic....

  11. Network-level structural covariance in the developing brain.

    Science.gov (United States)

    Zielinski, Brandon A; Gennatas, Efstathios D; Zhou, Juan; Seeley, William W

    2010-10-19

    Intrinsic or resting state functional connectivity MRI and structural covariance MRI have begun to reveal the adult human brain's multiple network architectures. How and when these networks emerge during development remains unclear, but understanding ontogeny could shed light on network function and dysfunction. In this study, we applied structural covariance MRI techniques to 300 children in four age categories (early childhood, 5-8 y; late childhood, 8.5-11 y; early adolescence, 12-14 y; late adolescence, 16-18 y) to characterize gray matter structural relationships between cortical nodes that make up large-scale functional networks. Network nodes identified from eight widely replicated functional intrinsic connectivity networks served as seed regions to map whole-brain structural covariance patterns in each age group. In general, structural covariance in the youngest age group was limited to seed and contralateral homologous regions. Networks derived using primary sensory and motor cortex seeds were already well-developed in early childhood but expanded in early adolescence before pruning to a more restricted topology resembling adult intrinsic connectivity network patterns. In contrast, language, social-emotional, and other cognitive networks were relatively undeveloped in younger age groups and showed increasingly distributed topology in older children. The so-called default-mode network provided a notable exception, following a developmental trajectory more similar to the primary sensorimotor systems. Relationships between functional maturation and structural covariance networks topology warrant future exploration.

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

    Indian Academy of Sciences (India)

    The energies of the various levels are fine-tuned with respect to the experimental results by making small adjustments to the diagonal elements of the Hamiltonian matrices [7]. Using accurate energy separations, we have also calculated the transition probabilities and lifetimes of excited levels. The relativistic effects are ...

  13. Electronic structure and magnetism of layered compounds SrBO2 (B = Ni, Co, Mn): A theoretical investigation

    Science.gov (United States)

    Rahman, Mavlanjan; Zhou, Ke-Chao; Nie, Yao-Zhuang; Guo, Guang-Hua

    2017-10-01

    We investigate the electronic structure and magnetic properties of layered compounds SrBO2 (B = Co, Ni, Mn) based on first principles calculations in the framework of density functional theory with GGA+U method. We compute the phonon dispersion of these compounds to probe the dynamical stability and find that all the compounds are dynamically stable. SrCoO2 and SrNiO2 are G-type antiferromagnetic insulators, and SrMnO2 is an A-type antiferromagnetic conductor. The electronic configurations of 3d orbitals are (dxz)2(dz2)2(dyz)1(dxy)1(dx2-y2)1 and (dxz)2(dyz)2(dz2)2(dxy)1(dx2-y2)1 in SrCoO2 and SrNiO2, respectively. SrCoO2 shows a Jahn-Teller distortion (a>b) because the down-spin Co 3d electron occupies the degenerate (dxz, dyz) levels. Using Monte Carlo simulations based on the Heisenberg model with exchange parameters obtained from first principles calculations, we obtain the Néel temperatures (TN) of SrCoO2 and SrNiO2, which are 249 K and 85 K, respectively.

  14. Layered manganites : magnetic structure at extreme doping levels.

    Energy Technology Data Exchange (ETDEWEB)

    Mitchell, J. F.

    1998-09-11

    We report powder neutron diffraction results on the crystal and magnetic structures of the bilayer Ruddlesden-Popper phase Sr{sub 3}Mn{sub 2}O{sub 7{minus}{delta}} ({delta} = 0.0, 0.45) and correlate these structures with their magnetic and transport properties. The {delta} = 0.45 compound contains a large number of oxygen vacancies that are disordered in the MnO{sub 2} planes. As a result of this disordered vacancy structure, Sr{sub 3}Mn{sub 2}O{sub 6.55} is a nonmagnetic insulator. Sr{sub 3}Mn{sub 2}O{sub 7.0} ({delta} = 0) is an antiferromagnetic insulator whose magnetic structure is related to that of the SrMnO{sub 3} perovskite. Comparison of this end-member compound to its doped congeners in the La{sub 2{minus}2x}Sr{sub 1+2x}Mn{sub 2}O{sub 7} series highlights the extreme sensitivity of magnetic structure to dopant concentration in these layered materials.

  15. Charge and Spin States in Schiff Base Metal Complexes with a Disiloxane Unit Exhibiting a Strong Noninnocent Ligand Character: Synthesis, Structure, Spectroelectrochemistry, and Theoretical Calculations.

    Science.gov (United States)

    Cazacu, Maria; Shova, Sergiu; Soroceanu, Alina; Machata, Peter; Bucinsky, Lukas; Breza, Martin; Rapta, Peter; Telser, Joshua; Krzystek, J; Arion, Vladimir B

    2015-06-15

    Mononuclear nickel(II), copper(II), and manganese(III) complexes with a noninnocent tetradentate Schiff base ligand containing a disiloxane unit were prepared in situ by reaction of 3,5-di-tert-butyl-2-hydroxybenzaldehyde with 1,3-bis(3-aminopropyl)tetramethyldisiloxane followed by addition of the appropriate metal(II) salt. The ligand H2L resulting from these reactions is a 2:1 condensation product of 3,5-di-tert-butyl-2-hydroxybenzaldehyde with 1,3-bis(3-aminopropyl)tetramethyldisiloxane. The resulting metal complexes, NiL·0.5CH2Cl2, CuL·1.5H2O, and MnL(OAc)·0.15H2O, were characterized by elemental analysis, spectroscopic methods (IR, UV-vis, X-band EPR, HFEPR, (1)H NMR), ESI mass spectrometry, and single crystal X-ray diffraction. Taking into account the well-known strong stabilizing effects of tert-butyl groups in positions 3 and 5 of the aromatic ring on phenoxyl radicals, we studied the one-electron and two-electron oxidation of the compounds using both experimental (chiefly spectroelectrochemistry) and computational (DFT) techniques. The calculated spin-density distribution and localized orbitals analysis revealed the oxidation locus and the effect of the electrochemical electron transfer on the molecular structure of the complexes, while time-dependent DFT calculations helped to explain the absorption spectra of the electrochemically generated species. Hyperfine coupling constants, g-tensors, and zero-field splitting parameters have been calculated at the DFT level of theory. Finally, the CASSCF approach has been employed to theoretically explore the zero-field splitting of the S = 2 MnL(OAc) complex for comparison purposes with the DFT and experimental HFEPR results. It is found that the D parameter sign strongly depends on the metal coordination geometry.

  16. Theoretical Study of the Structural, Electronic, Chemical Bonding and Optical Properties of the A21 am Orthorhombic SrBi2Ta2O9

    Science.gov (United States)

    Tian, Yang; Zeng, Wei; Liu, Qi-Jun; Liu, Zheng-Tang

    2018-02-01

    The structural parameters, density of states, electronic band structure, charge density, and optical properties of orthorhombic SrBi2Ta2O9 have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principle density functional theory (DFT). The calculated structural parameters were in agreement with the previous theoretical and experimental data. The band structure showed an indirect (S to Γ) band gap with 2.071 eV. The chemical bonding along with population analysis has been studied. The complex dielectric function, refractive index, and extinction coefficient were calculated to understand the optical properties of this compound, which showed an optical anisotropy in the components of polarization directions (100), (010), and (001).

  17. Level structure of {sup 14}C via neutron scattering to the unbound levels of {sup 13}C

    Energy Technology Data Exchange (ETDEWEB)

    Saito, E.F.; Massey, T.N.; O`Donnell, J.E.; Guillemette, J.F.; Lane, R.O. [Ohio Univ., Athens, OH (United States)

    1993-10-01

    Analysis of recent {sup 13}C(n,n*){sup 13}C experiments at the Ohio University Accelerator Laboratory have been performed using the R-Matrix formalism. Results of this analysis confirm the previously reported 1{sup -} at an E{sub x} of 15.8 MeV. In addition, a 2{sup -} or 3{sup -} at E{sub x} of 17 MeV and a 3{sup +} or 4{sup +} level at E{sub x} of 19 MeV were also observed. The results of the scattering experiment will also be compared to theoretical calculations using the cruncher shell model code.

  18. Estimating plot-level forest structural attributes using high spectral ...

    African Journals Online (AJOL)

    The results indicated weak relationships between the studied forest structural attributes and ASTER data. In the younger plantation stands (4–6 years) the adjusted R2 values from CCA regression for SPHA, DBH, MTH, basal area and volume were 54.2, 63.5, 33.8, 25.4 and 30.3, respectively. The adjusted R2 values in the ...

  19. Structural SCOP superfamily level classification using unsupervised machine learning.

    Science.gov (United States)

    Angadi, Ulavappa B; Venkatesulu, M

    2012-01-01

    One of the major research directions in bioinformatics is that of assigning superfamily classification to a given set of proteins. The classification reflects the structural, evolutionary, and functional relatedness. These relationships are embodied in a hierarchical classification, such as the Structural Classification of Protein (SCOP), which is mostly manually curated. Such a classification is essential for the structural and functional analyses of proteins. Yet a large number of proteins remain unclassified. In this study, we have proposed an unsupervised machine learning approach to classify and assign a given set of proteins to SCOP superfamilies. In the method, we have constructed a database and similarity matrix using P-values obtained from an all-against-all BLAST run and trained the network with the ART2 unsupervised learning algorithm using the rows of the similarity matrix as input vectors, enabling the trained network to classify the proteins from 0.82 to 0.97 f-measure accuracy. The performance of ART2 has been compared with that of spectral clustering, Random forest, SVM, and HHpred. ART2 performs better than the others except HHpred. HHpred performs better than ART2 and the sum of errors is smaller than that of the other methods evaluated.

  20. Level structures of Mo – A comparative study

    Indian Academy of Sciences (India)

    rapidity in shape change results in shape coexistence in these nuclei. The isotopes of. ¾Mo with neutron number (N) around 50 exhibit predominantly single-particle mode of excitations, e.g. in. ¾ ... the intensity could be determined without any ambiguity (in this preliminary analysis) are shown in the level schemes (figures ...

  1. Similar levels of diversity and population Structure in superflock and ...

    African Journals Online (AJOL)

    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, Africa: the endemic and stenotopic superflock species Pundamilia nyererei and the non-endemic, widespread species Astatoreochromis alluaudi. The two ...

  2. 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...

  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. Effects of doping of calcium atom(s) on structural, electronic and optical properties of binary strontium chalcogenides - A theoretical investigation using DFT based FP-LAPW methodology

    Science.gov (United States)

    Bhattacharjee, Rahul; Chattopadhyaya, Surya

    2017-09-01

    The effects of doping of Ca atom(s) on structural, electronic and optical properties of binary strontium chalcogenide semiconductor compounds have been investigated theoretically using DFT based FP-LAPW approach by modeling the rock-salt (B1) ternary alloys CaxSr1-xS, CaxSr1-xSe and CaxSr1-xTe at some specific concentrations 0 ≤ x ≤ 1 and studying their aforesaid properties. The exchange-correlation potentials for their structural properties have been computed using the Wu-Cohen generalized-gradient approximation (WC-GGA) scheme, while those for the electronic and optical properties have been computed using recently developed Tran-Blaha modified Becke-Johnson (TB-mBJ) scheme. In addition, we have computed the electronic and optical properties with the traditional BLYP and PBE-GGA schemes for comparison. The atomic and orbital origin of different electronic states in the band structure of each of the compounds have been identified from the respective density of states (DOS). Using the approach of Zunger and co-workers, the microscopic origin of band gap bowing has been discussed in term of volume deformation, charge exchange and structural relaxation. Bonding characteristics among the constituent atoms of each of the specimens have been discussed from their charge density contour plots. Optical properties of the binary compounds and ternary alloys have been investigated theoretically in terms of their respective dielectric function, refractive index, normal incidence reflectivity and optical conductivity. Several calculated results have been compared with available experimental and other theoretical data.

  5. Experimental and theoretical study of the vibrational spectra of oligoureas: helical versus β-sheet-type secondary structures.

    Science.gov (United States)

    Cavagnat, Dominique; Claudon, Paul; Fischer, Lucile; Guichard, Gilles; Desbat, Bernard

    2011-04-21

    Ab initio calculations of two oligoureas stabilized in helix and sheet organization have been performed. The hydrogen bond distances were found to be almost the same for both structures. The vibrational assignment of the two oligourea structures and the direction of the transition moment of each vibration have been determined. From these results, and using the experimental isotropic optical index determined for one oligourea, we have established the anisotropic infrared optical files for the two structures. Interestingly, most urea absorptions vibrate in only one principal direction. Also, the shift of the carbonyl band is weaker and inverse to what was reported for corresponding protein secondary structures. Finally, simulations of the Polarization Modulation Infrared Reflection Absorption Spectroscopy (PMIRRAS) and Attenuated Reflection Spectroscopy (ATR) infrared spectra demonstrate the possibility to determine the orientation of the oligoureas in thin or ultrathin films, even if in some cases it may be difficult to unambiguously assign their secondary structure.

  6. Structural and Theoretical Studies Indicate that the Cylindrical Protease ClpP Samples Extended and Compact Conformations

    Energy Technology Data Exchange (ETDEWEB)

    Kimber, Matthew S.; Yu, Angela Yeou Hsiung; Borg, Mikael; Leung, Elisa; Chan, Hue Sun; Houry, Walid A. (Guelph); (Toronto)

    2010-09-21

    The highly conserved ClpP protease consists of two heptameric rings that interact by the interdigitation of an {alpha}-helix {beta} strand handle domain motif to form a tetradecameric cylinder. We previously proposed that protease dynamics results in the temporary unstructuring of interacting pairs of handle domains, opening transient equatorial side pores that allow for peptide egress. Here, we report the structure of an Escherichia coli ClpP mutant in which each opposing pair of protomers is linked by a disulfide bond. This structure resembles the compact structures of Streptococcus pneumoniae, Mycobacterium tuberculosis, and Plasmodium falciparum ClpPs, rather than the active, extended structures that have previously been determined for E. coli ClpPs. The structural data, along with normal mode analysis, support a model whereby the ClpP cylinder switches dynamically between an active extended state required for substrate degradation and an inactive compact state allowing peptide product release.

  7. Multipolarity effects in ionization of the inner level of an atom by an electron impact in extended fine structures of K and L spectra of electron energy losses

    Energy Technology Data Exchange (ETDEWEB)

    Grebennikov, V.I. [Institute of Metal Physics, UB RAS, 620066 Ekaterinburg (Russian Federation); Guy, D.E. [Physical-Technical Institute, Kirov st. 132, UB RAS, 426000 Izhevsk (Russian Federation)]. E-mail: lasas@fti.udm.ru; Ruts, Y.V. [Physical-Technical Institute, Kirov st. 132, UB RAS, 426000 Izhevsk (Russian Federation); Surnin, D.V. [Physical-Technical Institute, Kirov st. 132, UB RAS, 426000 Izhevsk (Russian Federation); Zheltysheva, O.R. [Physical-Technical Institute, Kirov st. 132, UB RAS, 426000 Izhevsk (Russian Federation)

    2005-05-01

    The problem of multipolarity of the atom core level ionization by electron impact in extended energy loss fine structure (EELFS) spectroscopy is studied. The intensities and amplitudes of electron transitions have been calculated in the OPW approximation. The experimental K EELFS spectra of Al, Si and L EELFS spectra of Fe, Co have been obtained. Corresponding calculations have been carried out in the monopole and dipole approximations. A comparison of theoretical and experimental spectra have been made. It is shown that a good agreement between the theoretical and experimental results points to the need for taking account of multipolarity of the electron transition processes in EELFS calculations.

  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. POST-STRUCTURAL RELATIONAL ETHICS OF TEACHER-STUDENT: A THEORETICAL ANALYSIS OF JACQUES DERRIDA AND LUCE IRIGARAY

    National Research Council Canada - National Science Library

    Soo Bin Jang

    2016-01-01

    .... Based on the conception of difference of the French post-structural philosopher, Jacques Derrida, and the Belgian psychoanalytic thinker and feminist, Luce Irigaray, I suggest the relational ethics...

  10. SUSPNDRS: a numerical simulation tool for the nonlinear transient analysis of cable support bridge structures, part 1: theoretical development

    Energy Technology Data Exchange (ETDEWEB)

    McCallen, D.; Astaneh-Asl, A. [California Univ., Berkeley, CA (United States)

    1997-06-01

    The work reprint on herein was aimed at developing methodologies and tools for efficient and accurate numerical simulation of the seismic response of suspension and cable-stayed structures. A special purpose finite element program has been constructed and the underlying theory and demonstration example problems are presented. A companion report [Ref 1] discusses the application of this technology for a major suspension bridge structure.

  11. X-ray crystal structure and theoretical study of a new dinuclear Cu(II) complex with two different geometry centers bridged with an oxo group

    Science.gov (United States)

    Golbedaghi, Reza; Azimi, Saeid; Molaei, Atefeh; Hatami, Masoud; Notash, Behrouz

    2017-10-01

    A new Schiff base ligand HL, 1,3-bis(2-((Z)-(2-aminoethylimino)methyl)phenoxy)ethylene di amine, has been synthesized from the reaction of a new aldehyde and ethylenediamine. After preparation the Schiff base, a new dinuclear Cu(II) complex with two different geometry for each metal ion was synthesized. Single crystal X-ray structure analysis of the complex Cu(II) showed that the complex is binuclear and all nitrogen and oxygen atoms of ligand (N4O3) are coordinated to two Cu(II) center ions. The crystal structure studying shows, a perchlorate ion has been coordinated to the two Cu(II) metal centers as bridged and another perchlorate coordinated to the one of Cu(II) ion as terminal. However, two interesting structures square pyramidal and distorted octahedral Cu(II) ions are bridged asymmetrically by a perchlorate ion and oxygen of hydroxyl group of Schiff base ligand. In addition, we had a theoretical study to have a comparison of experimental and theoretical results we determined the HOMO and LUMO orbitals.

  12. Theoretical microfluidics

    DEFF Research Database (Denmark)

    Bruus, Henrik

    Microfluidics is a young and rapidly expanding scientific discipline, which deals with fluids and solutions in miniaturized systems, the so-called lab-on-a-chip systems. It has applications in chemical engineering, pharmaceutics, biotechnology and medicine. As the lab-on-a-chip systems grow...... in complexity, a proper theoretical understanding becomes increasingly important. The basic idea of the book is to provide a self-contained formulation of the theoretical framework of microfluidics, and at the same time give physical motivation and examples from lab-on-a-chip technology. After three chapters...... introducing microfluidics, the governing equations for mass, momentum and energy, and some basic flow solutions, the following 14 chapters treat hydraulic resistance/compliance, diffusion/dispersion, time-dependent flow, capillarity, electro- and magneto-hydrodynamics, thermal transport, two-phase flow...

  13. 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

  14. Theoretical Issues

    Energy Technology Data Exchange (ETDEWEB)

    Marc Vanderhaeghen

    2007-04-01

    The theoretical issues in the interpretation of the precision measurements of the nucleon-to-Delta transition by means of electromagnetic probes are highlighted. The results of these measurements are confronted with the state-of-the-art calculations based on chiral effective-field theories (EFT), lattice QCD, large-Nc relations, perturbative QCD, and QCD-inspired models. The link of the nucleon-to-Delta form factors to generalized parton distributions (GPDs) is also discussed.

  15. Looking for prebiotic species in space: a theoretical study of molecular structures of interest for the origin of life

    Science.gov (United States)

    Ellinger, Y.; Berthier, G.; Lattelais, M.; Chiaramello, Jm.

    The simplest possible species containing the peptide bond, NH2-CH=O, was identified in space more than thirty years ago (Rubin et al. (1971)). About the same time, a precursor of the peptide bond, HNCO, was also identified (Snyder et al. (1972)) and later confirmed (Brown (1981)) in the interstellar medium (ISM). The same molecule has been recently observed in the comets Hyakutake (Lis et al. (1997)) and Hale-Bopp (Lis et al. (1998)). More elaborate material, including the 20 aminoacids present in living organisms (Cooper et al. (1992)), has only been found associated with solids, namely in the meteorites collected on Earth, not in the ISM. Before designing complex chemical models for astrobiology, we considered the two following questions: i) what is the relative stability of the peptide bond compared to other types of bonds? ii) what is the relative stability of aminoacids compared to other possible isomers? In order to be able to perform calculations at the same level of theory for all compounds, whatever the size, we employed a unique approach based on the B3LYP formulation of density functional theory (DFT). Vibrational frequencies have been calculated for asserting the nature of the stationary points and evaluation of zero-point energy corrections. A systematic investigation of the structure and relative stability of all the isomers that may possibly form in the six atom system [C,3H,N,O] has been carried out. The most stable compound is formamide, NH2-CH=O, i.e. the one with the peptide bond. The same study was done for the systems where one of the heavy atoms C, N or O is replaced by its second row analogue. From this comprehensive study it can be concluded that the species containing the peptide type of linkage are the most stable, namely: NH2-SiH=O and NH2-CH=S. The exception is CH3-P=O that is more stable than PH2-CH=O. The same type of study has been performed on glycine, that is the simplest α amino acid that has been identified in chondrites of the

  16. Theoretical and technological basis of structuring the pedagogical model of forming the motivation to the systematic physical training for the pupils of secondary school

    Directory of Open Access Journals (Sweden)

    Ivanchenko L.P.

    2010-04-01

    Full Text Available Theoretical and organizational pedagogical bases of structuring of pedagogical model of forming are expounded for the students of motivation of athletic health and sporting activity. Principles of the practical functioning of this model are resulted in educationally-educate space. The necessity of systematic and conscious employments is rotined by a physical culture. Technology of correction of motivational necessary sphere of students is presented. Going is developed near realization of lessons of physical education, forms extracurricular sporting mass and to athletic-health-improvement works.

  17. 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.

  18. 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.

  19. POST-STRUCTURAL RELATIONAL ETHICS OF TEACHER-STUDENT: A THEORETICAL ANALYSIS OF JACQUES DERRIDA AND LUCE IRIGARAY

    Directory of Open Access Journals (Sweden)

    Soo Bin Jang

    2016-04-01

    Full Text Available This paper explores the ethics of difference and becomingness as the foundation of teacherstudent relationship in contemporary school context. Based on the conception of difference of the French post-structural philosopher, Jacques Derrida, and the Belgian psychoanalytic thinker and feminist, Luce Irigaray, I suggest the relational ethics, which does not efface each student’s uniqueness as a mean to arrive at more inclusive and potentiality-embracing education practice. I problematize the binary discursive structure within the Western philosophical tradition and the resulting closure of potentiality in education. In order to overcome the closure of potentiality, I reviewed the deconstructive strategies of Derrida and Irigaray by examining how they conceptualized difference and the essence of being. Based on their theory, I suggest that teacher and student relationship need to embrace post-structural relational ethics. I conclude by posing the idea of educative space as dwelling for difference and becomingness.

  20. Au(67)(SR)(35) nanomolecules: characteristic size-specific optical, electrochemical, structural properties and first-principles theoretical analysis.

    Science.gov (United States)

    Nimmala, Praneeth Reddy; Yoon, Bokwon; Whetten, Robert L; Landman, Uzi; Dass, Amala

    2013-01-17

    The preparation of gold nanomolecules with sizes other than Au(25)(SR)(18), Au(38)(SR)(24), Au(102)(SR)(44), and Au(144)(SR)(60) has been hampered by stability issues and low yields. Here we report a procedure to prepare Au(67)(SR)(35), for either R = -SCH(2)CH(2)Ph or -SC(6)H(13), allowing high-yield isolation (34%, ~10-mg quantities) of the title compound. Product high purity is assessed at each synthesis stage by rapid MALDI-TOF mass-spectrometry (MS), and high-resolution electrospray-ionization MS confirms the Au(67)(SR)(35) composition. Electronic properties were explored using optical absorption spectroscopy (UV-visible-NIR regions) and electrochemistry (0.74 V spacing in differential-pulsed-voltammetry), modes of ligand binding were studied by NMR spectroscopy ((13)C and (1)H), and structural characteristics of the metal atom core were determined by powder X-ray measurements. Models featuring a Au(17) truncated-decahedral inner core encapsulated by the 30 anchoring atoms of 15 staple-motif units have been investigated with first-principles electronic structure calculations. This resulted in identification of a structure consistent with the experiments, particularly, the opening of a large gap (~0.75 eV) in the (2-) charge-state of the nanomolecule. The electronic structure is analyzed within the framework of a superatom shell model. Structurally, the Au(67)(SR)(35) nanomolecule is the smallest to adopt the complete truncated-decahedral motif for its core with a surface structure bearing greater similarity to the larger nanoparticles. Its electronic HOMO-LUMO gap (~0.75 eV) is nearly double that of the larger Au(102) compound and it is much smaller than that of the Au(38) one. The intermediary status of the Au(67)(SR)(35) nanomolecule is also reflected in both its optical and electrochemical characteristics.

  1. Optimality in College Planning: A Control Theoretic Approach.

    Science.gov (United States)

    Wagner, W. Gary; Weathersby, George B.

    In this paper the authors argue that the decision structures of educational institutions are multi-level, multi-decision-maker hierarchies which can be described and analyzed in decision theoretic terms and that these multi-levels, multi-decision-maker hierarchies can be reduced to equivalent one-level, one-decision-maker formulations, which can…

  2. X-ray structures of the anticoagulants coumatetralyl and chlorophacinone. Theoretical calculations and SAR investigations on thirteen anticoagulant rodenticides

    Science.gov (United States)

    Dolmella, A.; Gatto, S.; Girardi, E.; Bandoli, G.

    1999-12-01

    Coumatetralyl and chlorophacinone, two substances related to 4-hydroxycoumarin (HC) and to 1,3-indandione (ID), respectively, show activity as anticoagulant rodenticides. In the present study we have investigated the solid-state structures of coumatetralyl and chlorophacinone by means of X-ray single-crystal and powder diffraction, along with thermal analysis. The crystal structures of the two compounds have been used as input geometries for a series of computational chemistry efforts, involving other anticoagulant derivatives as well. Thus, ab initio, semiempirical molecular orbital, molecular mechanics and molecular dynamics/simulated annealing calculations have been performed on thirteen anticoagulant rodenticides. In particular, the annealing calculations have been made to assess the conformational freedom of the compounds under scrutiny. All the generated conformers have been classified into families. The classification has first been made empirically, and then validated by means of a cluster analysis. A number of structural and physico-chemical parameters derived from the calculations has been used in turn for structure-activity relationships (SARs) investigations. In the latter, we have assessed how the selected parameters affect toxicity. The results seem to be consistent with a three-dimensional biophore model, in which higher toxicity is predicted for the more voluminous rodenticides. We suggest that these compounds better fit the active site of the target enzyme vitamin K 2,3-epoxide reductase (KO-reductase).

  3. Becoming Who We Are: A Theoretical Explanation of Gendered Social Structures and Social Networks that Shape Adolescent Interpersonal Aggression

    Science.gov (United States)

    Smith, Paige Hall; White, Jacquelyn W.; Moracco, Kathryn E.

    2009-01-01

    A conceptualization of gendered interpersonal aggression that is grounded in the social ecological framework is presented to explicate factors in adolescents' gendered environments that give rise to aggression and victimization. The focus is on gendered social structures and social networks. Our framework for prevention suggests that violence…

  4. Theoretical prediction of new C-Si alloys in {\\boldsymbol{C}}2/{\\boldsymbol{m}}-20 structure

    Science.gov (United States)

    Xu, Xiangyang; Chai, Changchun; Fan, Qingyang; Yang, Yintang

    2017-04-01

    We study structural, mechanical, and electronic properties of C20, Si20 and their alloys (C16Si4, C12Si8, C8Si12, and C4 {{Si}}16) in C2/m structure by using density functional theory (DFT) based on first-principles calculations. The obtained elastic constants and the phonon spectra reveal mechanical and dynamic stability. The calculated formation enthalpy shows that the C-Si alloys might exist at a specified high temperature scale. The ratio of B/G and Poisson’s ratio indicate that these C-Si alloys in C2/m-20 structure are all brittle. The elastic anisotropic properties derived by bulk modulus and shear modulus show slight anisotropy. In addition, the band structures and density of states are also depicted, which reveal that C20, C16Si4, and Si20 are indirect band gap semiconductors, while C8Si12 and C4Si16 are semi-metallic alloys. Notably, a direct band gap semiconductor (C12Si8) is obtained by doping two indirect band gap semiconductors (C20 and Si20). Project supported by the National Natural Science Foundation of China (Grant No. 61474089) and the Open Fund of Key Laboratory of Complex Electromagnetic Environment Science and Technology, China Academy of Engineering Physics (Grant No. 2015-0214.XY.K).

  5. Theoretical study of the Usutu virus helicase 3D structure, by means of computer-aided homology modelling

    Directory of Open Access Journals (Sweden)

    Vlachakis Dimitrios

    2009-06-01

    Full Text Available Abstract Background Usutu virus belongs to the Flaviviridae viral family and constitutes an important pathogen. The viral helicase is an ideal target for inhibitor design, since this enzyme is essential for the survival, proliferation and transmission of the virus. Results Towards a drug-design approach, the 3D model of the Usutu virus helicase structure has been designed, using conventional homology modelling techniques and the known 3D-structure of the Murray Valley Encephalitis virus helicase, of the same viral family, as template. The model was then subjected to extended molecular dynamics simulations in a periodic box, filled with explicit water molecules for 10 nanoseconds. The reliability of the model was confirmed by obtaining acceptable scores from a variety of in silico scoring tools, including Procheck and Verify3D. Conlcusion The 3D model of the Usutu virus helicase exhibits in silico all known structural characteristics of the Flaviviridae viral family helicase enzymes and could provide the platform for further de novo structure-based design of novel anti-Usutu agents.

  6. Composition dependent multiple structural transformations of myoglobin in aqueous ethanol solution: A combined experimental and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, R.; Samajdar, R. N.; Bhattacharyya, Aninda Jiban; Bagchi, B., E-mail: bbagchi@sscu.iisc.ernet.in [Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012 (India)

    2015-07-07

    Experimental studies (circular dichroism and ultra-violet (UV) absorption spectra) and large scale atomistic molecular dynamics simulations (accompanied by order parameter analyses) are combined to establish a number of remarkable (and unforeseen) structural transformations of protein myoglobin in aqueous ethanol mixture at various ethanol concentrations. The following results are particularly striking. (1) Two well-defined structural regimes, one at x{sub EtOH} ∼ 0.05 and the other at x{sub EtOH} ∼ 0.25, characterized by formation of distinct partially folded conformations and separated by a unique partially unfolded intermediate state at x{sub EtOH} ∼ 0.15, are identified. (2) Existence of non-monotonic composition dependence of (i) radius of gyration, (ii) long range contact order, (iii) residue specific solvent accessible surface area of tryptophan, and (iv) circular dichroism spectra and UV-absorption peaks are observed. Interestingly at x{sub EtOH} ∼ 0.15, time averaged value of the contact order parameter of the protein reaches a minimum, implying that this conformational state can be identified as a molten globule state. Multiple structural transformations well known in water-ethanol binary mixture appear to have considerably stronger effects on conformation and dynamics of the protein. We compare the present results with studies in water-dimethyl sulfoxide mixture where also distinct structural transformations are observed along with variation of co-solvent composition.

  7. Composition dependent multiple structural transformations of myoglobin in aqueous ethanol solution: A combined experimental and theoretical study

    Science.gov (United States)

    Ghosh, R.; Samajdar, R. N.; Bhattacharyya, Aninda Jiban; Bagchi, B.

    2015-07-01

    Experimental studies (circular dichroism and ultra-violet (UV) absorption spectra) and large scale atomistic molecular dynamics simulations (accompanied by order parameter analyses) are combined to establish a number of remarkable (and unforeseen) structural transformations of protein myoglobin in aqueous ethanol mixture at various ethanol concentrations. The following results are particularly striking. (1) Two well-defined structural regimes, one at xEtOH ˜ 0.05 and the other at xEtOH ˜ 0.25, characterized by formation of distinct partially folded conformations and separated by a unique partially unfolded intermediate state at xEtOH ˜ 0.15, are identified. (2) Existence of non-monotonic composition dependence of (i) radius of gyration, (ii) long range contact order, (iii) residue specific solvent accessible surface area of tryptophan, and (iv) circular dichroism spectra and UV-absorption peaks are observed. Interestingly at xEtOH ˜ 0.15, time averaged value of the contact order parameter of the protein reaches a minimum, implying that this conformational state can be identified as a molten globule state. Multiple structural transformations well known in water-ethanol binary mixture appear to have considerably stronger effects on conformation and dynamics of the protein. We compare the present results with studies in water-dimethyl sulfoxide mixture where also distinct structural transformations are observed along with variation of co-solvent composition.

  8. Synthesis, Crystal Structure and Theoretical Calculation of a Novel Nickel(II) Complex with Dibromotyrosine and 1,10-Phenanthroline

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Guimei; Zhang, Xia; Fan, Yuhua; Bi, Caifeng; Yan, Xingchen; Zhang, Zhongyu; Zhang, Nan [Ocean Univ. of China, Qingdao (China)

    2013-10-15

    A new complex [Ni(phen)(C{sub 9}H{sub 8}Br{sub 2}NO{sub 3}){sub 2}·2CH{sub 3}OH·2H{sub 2}O] [phen: 1,10-phenanthroline C{sub 9}H{sub 8}Br{sub 2}NO{sub 3}: 3,5-dibromo-L-tyrosine] was synthesized and characterized by IR, elemental analysis and single crystal X-ray diffraction. X-ray crystallography shows that Ni(II) ion is six-coordinated. The Ni(II) ion coordinates with four nitrogen atoms and two oxygen atoms from three ligands, forming a mononuclear Ni(II) complex. The crystal crystallizes in the Orthorhombic system, space group P2{sub 1}2{sub 1}2 with a = 12.9546 A, b = 14.9822 A, c = 9.9705 A, V = 1935.2 A, Z = 1, F(000) = 1008, S = 0.969, ρ{sub calcd} = 1.742 g·cm{sup -3}, μ = 4.688 mm{sup -1}, R{sub 1} = 0.0529 and wR{sub 2} = 0.0738 for 3424 observed reflections (I > 2σ(I)). Theoretical study of the title complex was carried out by density functional theory (DFT) method and the B3LYP method employing the 6-3l+G{sup *} basis set. The energy gap between HOMO and LUMO indicates that this complex is prone to interact with DNA. CCDC: 908041.

  9. Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach

    Science.gov (United States)

    Jalkanen, K. J.; Jürgensen, V. Würtz; Claussen, A.; Rahim, A.; Jensen, G. M.; Wade, R. C.; Nardi, F.; Jung, C.; Degtyarenko, I. M.; Nieminen, R. M.; Herrmann, F.; Knapp-Mohammady, M.; Niehaus, T. A.; Frimand, K.; Suhai, S.

    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 and experimental approach. The systems we have studied systematically are the amino acids (L-alanine, L-tryptophan, and L-histidine), peptides (N-4271 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-proline L-tyrosine N?-methyl amide, Leu-enkephalin, cyclo-(gly-L-pro)3, N-acetyl (L-alanine)n N?-methyl amide), 3-methyl indole, and a variety of small molecules (dichlobenil and 2,6-dochlorobenzamide) of relevance to the protein systems under study. We have used molecular mechanics, the SCC-DFTB, SCC-DFTB+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 of these molecules in their various environments. The application of these spectroscopies to biophysical and environmental assays is expanding, and therefore a thorough understanding of the phenomenon from a rigorous theoretical basis is required. In addition, we give some exciting and new preliminary results which allow us to extend our methods to even larger and more complex systems. The work presented here is the current state of the art to this ever and fast changing field of theoretical spectroscopic interpretation and use of VA, VCD, Raman, ROA, EA, and ECD spectroscopies.

  10. Experimental FTIR and FT-Raman and theoretical studies on the molecular structures of monomer and dimer of 3-thiopheneacrylic acid

    Science.gov (United States)

    Issaoui, N.; Ghalla, H.; Brandán, Silvia Antonia; Bardak, F.; Flakus, H. T.; Atac, A.; Oujia, B.

    2017-05-01

    This work presents an experimental and theoretical investigation on the properties of 3-thiopheneacrylic acid (3TAA) by using the FT-Raman and FT-IR spectra in the solid state. The structural, electronic, topological and vibrational properties of 3TAA were theoretically studied by using the hybrid B3LYP method with the 6-311++G (d,p) basis set. The complete assignments of the bands observed in both spectra were performed taking into account the presence of both monomer and dimer species of the acid. Two bands observed at 1682 and 1625 cm-1 attributed to the Cdbnd C and Cdbnd O stretching modes, respectively support the presence of the dimeric species in the solid phase. The percentages of intermolecular interactions are analyzed by Fingerprint plots of Hirshfeld surface. The natural bond orbital (NBO), atoms in molecules (AIM), frontier molecular orbitals (FMOs) and molecular electrostatic potential surface (MEPs) calculations were employed to determine the structural properties while the chemical selectivity or reactivity sites were revealed by using the Fukui functions. The GIAO and time-dependent density functional theory (TD-DFT) methods were used to predict the 1H and 13C NMR and electronic spectra of the acid. The diagrams of the density of state of that acid have been also presented. Finally, reasonable correlations between experimental and theoretical vibrational spectra were found. Effect of positioning and orientation of the acrylic group on the inhibitor characteristics on human MAOB enzyme of stable conformers of 3TAA is investigated in comparison with that of 3-2TAA and four selective inhibitors via molecular docking.

  11. 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

  12. 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.

  13. 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.

  14. Synthesis, X-ray crystal structures, electrochemistry and theoretical investigation of a tetradentate nickel and copper Schiff base complexes

    Science.gov (United States)

    Rahmouni, Samra; Djedouani, Amel; Anak, Barkahem; Tabti, Salima; Bendaas, Abderrahmen; Bencharif, Mustapha; François, Michel; Fleutot, Solenne; Rabilloud, Franck

    2017-11-01

    New tetradentate mononuclear nickel(II) [NiL] and pentadentate binuclear copper(II) [Cu2L2H2O], H2O Schiff base complexes have been synthesized. The crystal structures of [NiL] and [Cu2L2H2O], H2O have been determined by X-ray diffraction method showing distorted square-planar geometry for [NiL] and distorted tetragonal pyramid geometry for [Cu2L2H2O], H2O. In both complexes, the dehydroacetic acid functional group engages in a deprotonated manner and coordination occurs through the nitrogen atoms of the imine function and the phenolic oxygen. Density Functional Theory calculations are carried out for the determination of the optimized structures. The fundamental vibrational wave numbers are calculated and a good agreement between observed and calculated wave numbers is achieved.

  15. Theoretical studies of the structural, electronic, and optical properties of Cu{sub 2}HgGeS{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Li, Dan; Zhu, Zhenye [Department of Materials Science and Engineering, Shenzhen Graduate School, Harbin Institute of Technology, Shenzhen 518055 (China); Ling, Furi [School of Optoelectronic Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074 (China); Zhang, Xinghong [Department of Materials Science and Engineering, Shenzhen Graduate School, Harbin Institute of Technology, Shenzhen 518055 (China); Center for Composite Materials, Harbin Institute of Technology, Harbin 150001 (China)

    2012-11-15

    We present a first-principles investigation of the electronic structure for Cu{sub 2}HgGeS{sub 4} in stannite structure using the screened-exchange density functional method. This crystal is a direct-band-gap semiconductor, and the calculated band gap is 1.27 eV. The dielectric function, absorption coefficient, reflectivity, and energy-loss function in the two independent polarizations are also studied using the density functional theory (DFT) within the screened-exchange local density approximation (sX-LDA). We discuss the high-frequency dielectric constant and optical transitions between the valence bands (VBs) and the conduction bands (CBs) in the spectra of the imaginary part of the dielectric function at length. We also find a very high absorption coefficient and a wide absorption spectrum for this material. The prominent structures in the spectra of reflectivity and energy-loss function are discussed in detail. The anisotropy is reflected in all the optical spectra. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  16. Effects of Pt and ionomer ratios on the structure of catalyst layer: A theoretical model for polymer electrolyte fuel cells

    Science.gov (United States)

    Ishikawa, H.; Sugawara, Y.; Inoue, G.; Kawase, M.

    2018-01-01

    The 3D structure of the catalyst layer (CL) in the polymer electrolyte fuel cell (PEFC) is modeled with a Pt/carbon (Pt/C) ratio of 0.4-2.3 and ionomer/carbon (i/C) ratio of 0.5-1.5, and the structural properties are evaluated by numerical simulation. The models are constructed by mimicking the actual shapes of Pt particles and carbon aggregates, as well as the ionomer adhesion in real CLs. CLs with different compositions are characterized by structural properties such as Pt inter-particle distance, ionomer coating thickness, pore size distribution, tortuosity, and ionomer coverage on Pt. The results for Pt/C = 1.0, i/C = 1.0 with Pt loading of 0.3 mg cm-2 and 50% porosity are validated against measured data for CLs with the same composition. With increasing i/C ratio, the smaller pores disappear and the number of isolated pores increases; while the ionomer connection and its coverage on Pt are significantly enhanced at i/C ∼1.0. With increasing Pt/C ratio, the Pt inter-particle distance decreases as the particles connect with each other. The tortuosity of the pores and the ionomer exhibits a trade-off relation depending on the ionomer volume. Further CL design concepts to optimize both O2 diffusion and H+ conduction are discussed.

  17. Theoretical Research on Ellipsoidal Structure Methane Gas Detection Based on Near Infrared Light Sources of PbSe Quantum Dots

    Directory of Open Access Journals (Sweden)

    Xiaoxue Xing

    2017-01-01

    Full Text Available To improve the precision and sensitivity of the detection in near infrared gas detection system, the selection of light source and design of gas chamber structure are two key links. In this paper, the near infrared (NIR light sources fabricated with PbSe quantum dots (QDs and a new gas cell structure using an ellipsoid reflector were designed to test the concentration of methane (CH4. The double wavelengths differential detection method was used in the paper. The signal wavelength is 1.665 μm from the NIR QD-based light source with 5.1 nm PbSe QDs. The reference wavelength is 1.943 μm from the NIR QD-based light source with 6.1 nm PbSe QDs. The experimental results show that the differential gain signal could be enhanced 80 times when the major axis, the focus, and the open length of the ellipsoid reflector are 4.18 cm, 3.98 cm, and 0.36 cm, respectively. The structure will be convenient for the signal amplifying, AD converting, and other process in the latter circuits, and therefore both the detection sensitivity and precision can be improved.

  18. 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

  19. Atropisomerism at C ̶ N bonds: Structural conformations and vibrational spectral study of Iminothiazoline Derivatives with density functional theoretical optimizations

    Directory of Open Access Journals (Sweden)

    F.Z. MIMOUNI

    2013-03-01

    Full Text Available The isolation of the pair atropisomers of the both iminothiazoline derivatives and the spectroscopic analytical of the compound have been computed using B3LYP/6-31G(d,p level to derive the equilibrium geometry, conformational stability, molecular orbital energies and vibrational frequencies was studied in this paper.

  20. Theoretical prediction of structural and elastic behavior of AlRu under pressure: A FP-LAPW study

    Science.gov (United States)

    Jain, Ekta; Pagare, Gitanjali; Devi, Hansa; Sanyal, S. P.

    2015-06-01

    Using full potential linearized augmented plane wave (FP-LAPW) method, the structural and elastic properties of AlRu intermetallic compound have been determined within the framework of density functional theory (DFT). The exchange correlation potential is used for generalized gradient approximations in the scheme of Perdew-Burke-Ernzerhof (GGA-PBE), Wu-Cohen (GGA-WC) and Perdew et. al. (GGA-PBEsol). Furthermore we have analyzed the trend of elastic constants (C11, C12 and C44) and elastic moduli (B, G and E) under variable pressure.

  1. Incubation periods under various anti-retroviral therapies in homogeneous mixing and age-structured dynamical models: A theoretical approach

    CERN Document Server

    Rao, Arni S R Srinivasa

    2008-01-01

    Abstract. We consider previously well-known models in epidemiology where the parameter for incubation period is used as one of the important components to explain the dynamics of the variables. Such models are extended here to explain the dynamics with respect to a given therapy that prolongs the incubation period. A deconvolution method is demonstrated for estimation of parameters in the situations when no-therapy and multiple therapies are given to the infected population. The models and deconvolution method are extended in order to study the impact of therapy in age-structured populations. A generalisation for a situation when n-types of therapies are available is given.

  2. Department of Theoretical Physics

    Energy Technology Data Exchange (ETDEWEB)

    Kwiecinski, J. [Institute of Nuclear Physics, Cracow (Poland)

    1994-12-31

    The research done at the Department of Theoretical Physics of the Niewodniczanski Institute of Nuclear Physics in 1993 is presented. The research program includes: - the role of Galilean relativity principle in quantum mechanics, dense and/or hot hadronic matter and the structure of hadrons studied in particle and nuclear interactions.

  3. Department of Theoretical Physics

    Energy Technology Data Exchange (ETDEWEB)

    Kwiecinski, J. [Institute of Nuclear Physics, Cracow (Poland)

    1992-12-31

    The research done at the Department of Theoretical Physics of the Niewodniczanski Institute of Nuclear Physics in 1991 are presented. The research program includes: the role of Galilean relativity principle in quantum mechanics, dense and/or hot hadronic matter and the structure of hadrons studied in particle and nuclear interactions.

  4. Experimental and theoretical study of dielectrophoretic particle trapping in arrays of insulating structures: Effect of particle size and shape.

    Science.gov (United States)

    Saucedo-Espinosa, Mario A; Lapizco-Encinas, Blanca H

    2015-05-01

    Insulator-based dielectrophoresis (iDEP) employs insulating structures embedded in a microchannel to produce electric field gradients. This contribution presents a detailed analysis of the regions within an iDEP system where particles are likely to be retained due to dielectrophoretic trapping in a microchannel with an array of cylindrical insulating structures. The effects of particle size and shape on dielectrophoretic trapping were analyzed by employing 1 and 2 μm polystyrene particles and Escherichia coli cells. This research aims to study the mechanism behind dielectrophoretic trapping and develop a deeper understanding of iDEP systems. Mathematical modeling with COMSOL Multiphysics was employed to assess electrokinetic and dielectrophoretic particle velocities. Experiments were carried out to determine the location of dielectrophoretic barriers that block particle motion within an iDEP microchannel; this supported the estimation of a correction factor to match experiments and simulations. Particle velocities were predicted with the model, demonstrating how the different forces acting on the particles are in equilibrium when particle trapping occurs. The results showed that particle size and shape have a significant effect on the magnitude, location, and shape of the regions of dielectrophoretic trapping of particles, which are defined by DEP isovelocity lines and EK isovelocity lines. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Experimental and Theoretical Evidences of p-Type Conductivity in Nickel Carbodiimide Nanoparticles with a Delafossite Structure Type.

    Science.gov (United States)

    Jiang, Tengfei; Polteau, Baptiste; Farré, Yoann; Cario, Laurent; Latouche, Camille; Pellegrin, Yann; Boujtita, Mohammed; Odobel, Fabrice; Tessier, Franck; Cheviré, François; Jobic, Stéphane

    2017-07-17

    Nickel carbodiimide (NiCN2) was synthesized using a two-step precipitation-decomposition route leading to a brown powder with gypsum-flower-like morphology and a large specific surface area (75 m2/g). This layered material crystallizes in the 2H structure type of delafossite (space group P63/mmc), which is built upon infinite 2/∞[NiN2] layers connected by linear carbodiimide ([N═C═N]2-) bridges. An X-ray diffraction Rietveld refinement and thermal analyses pointed out some nickel deficiencies in the material, and band structure calculations carried out on the defect compound predicted p-type conductivity in relation to a slight amount of N2-. This p-type conductivity was demonstrated by electrochemical impedance spectroscopy measurements, and a flat band potential of 0.90 V vs SCE at pH 9.4 was measured. This value, which is more positive than those of CuGaO2 and CuCrO2 delafossite oxides and NiO, prompted us to test NiCN2 nanoparticles as a photocathode in p-type dye-sensitized solar cells.

  6. 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.

  7. Crystal growth, structure, magnetic properties and theoretical exchange interaction calculations of Cu{sub 2}MnBO{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Sofronova, S. [L.V. Kirensky Institute of Physics, Siberian Branch of Russian Academy of Science, 660036 Krasnoyarsk (Russian Federation); Moshkina, E. [L.V. Kirensky Institute of Physics, Siberian Branch of Russian Academy of Science, 660036 Krasnoyarsk (Russian Federation); M V Reshetnev Siberian State Aerospace University, 660014 Krasnoyarsk (Russian Federation); Nazarenko, I. [L.V. Kirensky Institute of Physics, Siberian Branch of Russian Academy of Science, 660036 Krasnoyarsk (Russian Federation); Seryotkin, Yu. [V.S. Sobolev Institute of Geology and Mineralogy, SB RAS, 630090 Novosibirsk (Russian Federation); Novosibirsk State University, 630090 Novosibirsk (Russian Federation); Nepijko, S.A. [Institute of Physics, University of Mainz, 55099 Mainz (Germany); Ksenofontov, V. [Institute of Inorganic and Analytical Chemistry, University of Mainz, 55099 Mainz (Germany); Medjanik, K. [Lund University, MAX IV Laboratory, 22100 Lund (Sweden); Veligzhanin, A. [National Research Centre “Kurchatov Institute”, 123182 Moscow (Russian Federation); Bezmaternykh, L. [L.V. Kirensky Institute of Physics, Siberian Branch of Russian Academy of Science, 660036 Krasnoyarsk (Russian Federation)

    2016-12-15

    Single crystals of ludwigite Cu{sub 2}MnBO{sub 5} were synthesized by flux growth technique. The detailed structural and magnetic characterizations of the synthesized samples have been carried out. The cations composition of the studied crystal was determined using X-ray diffraction and EXAFS technique, the resulting composition differ from the content of the initial Mn{sub 2}O{sub 3}–CuO components of the flux. Magnetic susceptibility measurements and the calculations of the exchange integrals in frameworks of indirect coupling model revealed that monoclinic distortions strongly affect exchange interactions and appearance of magnetic ordering phase at the temperature T=93 K. The hypothesis of the existence of several magnetic subsystems was supposed. - Highlights: • Single crystals of ludwigite Cu{sub 2}MnBO{sub 5} were synthesized. • Structural characterization was carried out by the X-ray diffraction and EXAFS technique. • Cations composition was determined by X-ray diffraction and EXAFS technique. • Cu{sub 2}MnBO{sub 5} magnetic behavior was analyzed in frameworks of indirect coupling model.

  8. Synthesis, crystal structure and theoretical analysis of intermolecular interactions in two biologically active derivatives of 1,2,4-triazoles

    Science.gov (United States)

    Shukla, Rahul; Mohan, T. P.; Vishalakshi, B.; Chopra, Deepak

    2017-04-01

    In the present study, we have synthesized and structurally characterized two biologically active derivatives of 1,2,4 triazoles, namely 3-(4-fluoro-3-phenoxyphenyl)-1-(piperidin-1-ylmethyl)-1H-1,2,4-triazole-5(4H)-thione (TR) and 1-((3-(4-fluoro-3-phenoxyphenyl)-5-(methylthio)-1H-1,2,4-triazol-1-yl)methyl)piperidine (TR1) via single crystal X-ray diffraction. Both the structures show the presence of various intermolecular interactions in the crystalline solid such as Csbnd H…F, Csbnd H…S, Csbnd H…N, Csbnd H…O, Csbnd H … π, and π … π intermolecular interactions. The role of these interactions in molecular packing was analyzed, and the nature of these interactions was evaluated through computational procedures using PIXEL. Hirshfeld analysis further reveals that the contribution of H…F interactions was more prominent towards packing as compared to H…N/O intermolecular interactions.

  9. Combined experimental and theoretical approaches to the molecular structure of 4-(1-formylnaphthalen-2-yloxy)phthalonitrile.

    Science.gov (United States)

    Tereci, Hidayet; Askeroğlu, İskender; Akdemir, Nesuhi; Uçar, İbrahim; Büyükgüngör, Orhan

    2012-10-01

    The novel compound 4-(1-formylnaphthalen-2-yloxy)phthalonitrile, C(19)H(10)N(2)O(2,) has been synthesized and characterized by IR, UV-vis, NMR and X-ray single-crystal determination. The title compound, is built up from two planar groups (naphthalen and phthalonitrile), with a dihedral angle of 64.10(4)° between them. The crystal structure is stabilized by weak C-H···O hydrogen-bond and π-π interactions. The structural and spectroscopic data of the compound in the ground state have been calculated using density functional theory (DFT) and Hartree-Fock (HF) with the 6-31G(d,p) basis set. The vibrational study was interpreted in terms of potential energy distribution (PED). The observed wave number in FT-IR spectra was analyzed and assigned to different normal modes of the molecule. Using the TD-DFT and TD-HF methods, electronic absorption spectra of the title compound were predicted and good agreement with the TD-DFT method and the experimental determination was found. Isotropic chemical shifts ((13)C and (1)H NMR) were calculated using the gauge-invariant atomic orbital (GIAO) method. The HOMO and LUMO analyses were used to elucidate information regarding charge transfer within the molecule. Copyright © 2012 Elsevier B.V. All rights reserved.

  10. 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.

  11. Interaction of curcumin with Al(III) and its complex structures based on experiments and theoretical calculations

    Science.gov (United States)

    Jiang, Teng; Wang, Long; Zhang, Sui; Sun, Ping-Chuan; Ding, Chuan-Fan; Chu, Yan-Qiu; Zhou, Ping

    2011-10-01

    Curcumin has been recognized as a potential natural drug to treat the Alzheimer's disease (AD) by chelating baleful metal ions, scavenging radicals and preventing the amyloid β (Aβ) peptides from the aggregation. In this paper, Al(III)-curcumin complexes with Al(III) were synthesized and characterized by liquid-state 1H, 13C and 27Al nuclear magnetic resonance (NMR), mass spectroscopy (MS), ultraviolet spectroscopy (UV) and generalized 2D UV-UV correlation spectroscopy. In addition, the density functional theory (DFT)-based UV and chemical shift calculations were also performed to view insight into the structures and properties of curcumin and its complexes. It was revealed that curcumin could interact strongly with Al(III) ion, and form three types of complexes under different molar ratios of [Al(III)]/[curcumin], which would restrain the interaction of Al(III) with the Aβ peptide, reducing the toxicity effect of Al(III) on the peptide.

  12. Crystal growth, structure, magnetic properties and theoretical exchange interaction calculations of Cu2MnBO5

    Science.gov (United States)

    Sofronova, S.; Moshkina, E.; Nazarenko, I.; Seryotkin, Yu.; Nepijko, S. A.; Ksenofontov, V.; Medjanik, K.; Veligzhanin, A.; Bezmaternykh, L.

    2016-12-01

    Single crystals of ludwigite Cu2MnBO5 were synthesized by flux growth technique. The detailed structural and magnetic characterizations of the synthesized samples have been carried out. The cations composition of the studied crystal was determined using X-ray diffraction and EXAFS technique, the resulting composition differ from the content of the initial Mn2O3-CuO components of the flux. Magnetic susceptibility measurements and the calculations of the exchange integrals in frameworks of indirect coupling model revealed that monoclinic distortions strongly affect exchange interactions and appearance of magnetic ordering phase at the temperature T=93 K. The hypothesis of the existence of several magnetic subsystems was supposed.

  13. A Combined Experimental and Theoretical Approach to Understand the Structure and Properties of N-Methylpyrrolidone-Based Protic Ionic Liquids.

    Science.gov (United States)

    Panda, Somenath; Kundu, Kaushik; Umapathy, Siva; Gardas, Ramesh L

    2017-09-17

    Correlation of the structure and properties of ionic liquids (ILs) is essential for the development of optimized materials in the fields of gas capture and separation, battery electrolytes, and cellulose dissolution processes. In view of this, a detailed vibrational spectroscopic analysis and quantum-chemical calculations were performed to explore the interionic interactions in ILs based on the N-methylpyrrolidone cation and a carboxylate anion. FTIR and Raman spectroscopy were applied to identify the hydrogen-bonding interactions between ion pairs, in which redshifted vibrational modes were observed as a function of the anion chain length. This observation was verified by the bond lengthening and enhanced hydrogen-bonding energies, as manifested in the structure and natural bond orbital (NBO) calculations. Furthermore, conductivity was measured at different temperatures to envisage the effect of the alkyl chain on the mobility of ions in the ILs. Finally, rheological measurements were implemented to explain the flow behavior of these ILs, which revealed a decrease in shear viscosity with an increase in temperature, that is, a Newtonian trend over a range of shear rates. The observed trend in transport properties was supported by the ion-pair binding energy. Stronger interactions between the IL cations and anions led to a decrease in the number of free ions and lowered the conductivity. In these protic ILs, the intermolecular N-H⋅⋅⋅O and C-H⋅⋅⋅O interactions played an important role in governing their physicochemical properties. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. 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.

  15. Chemical structures and theoretical models of lean premixed atmospheric-pressure propene/O2/N2 flames

    Directory of Open Access Journals (Sweden)

    C. Vovelle

    2012-08-01

    Full Text Available 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 detailed reaction mechanisms. A very good agreement was observed for the main properties: reactants consumption, final products (CO2, H2O and the main intermediates: CO and H2. Only a general agreement is also observed between predicted and measured mole fraction profiles for minor intermediates. Marked differences occurred in the prediction of active intermediate species present in small concentrations. Pathways analyses were performed to identify the origins of these discrepancies. It was shown that the same reactions were involved in the three mechanisms to describe the consumption of propene, but with marked differences in their importance. C2H5, C2H4, and C3H5 are the main species formed in the first step and their consumption increases the differences between the mechanisms either by the use of different kinetics data for common reactions or by differences in the nature of the consumption reactions.DOI: http://dx.doi.org/10.4314/bcse.v26i2.5

  16. Experimental and theoretical investigation of a pyridine containing Schiff base: Hirshfeld analysis of crystal structure, interaction with biomolecules and cytotoxicity

    Science.gov (United States)

    Chithiraikumar, S.; Neelakantan, M. A.

    2016-03-01

    A pyridine containing Schiff base (E)-2-methoxy-6-(((pyridin-2-ylmethyl)imino)methyl) phenol (L) was isolated in single crystals. The molecular structure of L was studied by FT-IR, NMR, UV-Vis techniques, single crystal XRD analysis and computationally by DFT method. L prefers enol form in the solid state. Electronic spectrum of L was recorded in different organic solvents to investigate the dependence of tautomerism on solvent types. The polar solvents facilitate the proton transfer by decreasing the activation energy needed for transition state. Potential energy curve for the intramolecular proton transfer in the ground state is generated in gas and solution phases. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots were investigated. The percentages of various interactions were analyzed by fingerprint plots of Hirshfeld surface. The interaction of L with CT DNA was investigated under physiological conditions using UV-Vis spectroscopy, fluorescence quenching and molecular docking methods. Molecular docking studies reveal that binding of L to the groove of B-DNA is through hydrogen bonding and hydrophobic interactions. The in vitro cytotoxicity of L was carried out in two different human tumor cell lines, MCF 7 and MIA-Pa-Ca-2 exhibits moderate activity.

  17. 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.

  18. Aqueous ionic liquids and their effects on protein structures: an overview on recent theoretical and experimental results

    Science.gov (United States)

    Smiatek, Jens

    2017-06-01

    Ionic liquids (ILs) are used in a variety of technological and biological applications. Recent experimental and simulation results reveal the influence of aqueous ionic liquids on the stability of protein and enzyme structures. Depending on different parameters like the concentration and the ion composition, one can observe distinct stabilization or denaturation mechanisms for various ILs. In this review, we summarize the main findings and discuss the implications with regard to molecular theories of solutions and specific ion effects. A preferential binding model is introduced in order to discuss protein-IL effects from a statistical mechanics perspective. The value of the preferential binding coefficient determines the strength of the ion influence and indicates a shift of the chemical equilibrium either to the native or the denatured state of the protein. We highlight the role of water in order to explain the self-association behavior of the IL species and discuss recent experimental and simulation results in the light of the observed binding effects.

  19. Structural, luminescence, thermodynamic and theoretical studies on mononuclear complexes of Eu(III) with pyridine monocarboxylate-N-oxides in aqueous solution

    Science.gov (United States)

    Dumpala, Rama Mohana Rao; Rawat, Neetika; Boda, Anil; Ali, Sk. Musharaf; Tomar, B. S.

    2018-02-01

    The mononuclear complexes formed by Eu(III) with three isomeric pyridine monocarboxylate-N-oxides namely picolinic acid-N-oxide (PANO), nicotinic acid-N-oxide (NANO) and isonicotinic acid-N-oxide (IANO) in aqueous solutions were studied by potentiometry, luminescence spectroscopy and isothermal titration calorimetry (ITC) to determine the speciation, coordination, luminescence properties and thermodynamic parameters of the complexes formed during the course of the reaction. More stable six membered chelate complexes with stoichiometry (MLi, i = 1-4) are formed by Eu(III) with PANO while non chelating ML and ML2 complexes are formed by NANO and IANO. The stability of Eu(III) complexes follow the order PANO > IANO > NANO. The ITC studies inferred an endothermic and innersphere complex formation of Eu(III)-PANO and Eu(III)-IANO whereas an exothermic and outer-sphere complex formation for Eu(III)-NANO. The luminescence life time data further supported the ITC results. Density functional theoretical calculations were carried out to optimize geometries of the complexes and to estimate the energies, structural parameters (bond distances, bond angles) and charges on individual atoms of the same. Theoretical approximations are found to be in good agreement with the experimental observations.

  20. Theoretical molecular structure, vibrational frequencies and NMR investigations of 2-[(1E-2-aza-2-(5-methyl(2-pyridylethenyl]-4-bromobenzen-1-ol

    Directory of Open Access Journals (Sweden)

    Cemal Parlak

    2012-08-01

    Full Text Available The normal mode frequencies and corresponding vibrational assignments, 1H and 13C NMR chemical shifts and structural parameters (bond lengths, bond and dihedral angles of 2-[(1E-2-aza-2-(5-methyl(2-pyridylethenyl]-4-bromobenzen-1-ol (2mpe-4bb Schiff base compound have been theoretically examined by means of Hartree-Fock (HF and Becke-3-Lee-Yang-Parr (B3LYP density functional methods with 6-31G(d and 6-311++G(d,p basis sets. Furthermore, reliable vibrational assignments have made on the basis of potential energy distribution (PED calculated and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO of 2mpe-4bb have been predicted. Theoretical results have been successfully compared with available experimental data in the literature. Regarding the calculations, 2mpe-4bb prefers enol-imine form and DFT method is superior to HF approach except for predicting bond lengths.DOI: http://dx.doi.org/10.4314/bcse.v26i2.11

  1. 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.

  2. 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

  3. Commentary: Theoretical and Methodological Dimensions of Convergence and Divergence of Adolescent and Parent Reports about Youth Development and Family Structure and Function-A Relational Developmental Systems Perspective.

    Science.gov (United States)

    Lerner, Richard M; Konowitz, Lily S

    2016-10-01

    Using ideas associated with relational developmental systems metatheory, we discuss the links among the operation triad model of adolescent report-parent report convergence, divergence, or compensation and the research reported in this special issue. These contributions highlight the important implications for adolescent adjustment of youth and parent reports about adolescent development and family structure and function. Relational developmental systems metatheory raises both theoretical and methodological issues for research framed by the operation triad model. These issues emphasize the specificity (non-ergodicity) of mutually influential relationships between a youth and his/her parent, that is, the specificity of the adolescent-parent relationship. Relational developmental systems -based ideas may enable the operation triad model to be a means through which the study of adolescent self-reports and parent reports will have a more central place in the construction of key features of the dynamics of adolescent-parent relationships.

  4. Structure and vibrations of 2-fluoro-N-methylaniline in the S0, S1 and D0 states: REMPI and MATI spectroscopy and theoretical calculations

    Science.gov (United States)

    Liu, Sheng; Dai, Wenshuai; Zhang, Lijuan; Cheng, Min; Du, Yikui; Zhu, Qihe

    2017-10-01

    Theoretical calculations predicted that there are only two stable conformers, trans and cis, for 2-fluoro-N-methylaniline (2FNMA) in the S0, S1 and D0 states. Compared to the cis conformer, the trans one is more stable, and has a population more than 99% at room temperature. The optimized molecular skeleton of trans and cis 2FNMA are both non-planar in the S0 state, but planar in the S1 and D0 states. The one-dimensional potential energy surface of 2FNMA in the S0 state is obtained. The Resonance-enhanced two-photon ionization (R2PI) and Mass-analyzed threshold ionization (MATI) spectra of trans 2FNMA are obtained. The first electronic excitation energy (E1) and the adiabatic ionization energy (IE) of trans 2FNMA are determined. The substitution effect on the molecular structures, transition energies and vibrations of 2FNMA are discussed.

  5. 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.

  6. 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

    2013-03-15

    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 logK(AlATP) 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. Copyright © 2012 Elsevier B.V. All rights reserved.

  7. Development of gamma de-excitation model for prediction of prompt gamma-rays and isomer production based on energy-dependent level structure treatment

    Energy Technology Data Exchange (ETDEWEB)

    Ogawa, T., E-mail: ogawa.tatsuhiko@jaea.go.jp [Research Group for Radiation Protection, Division of Environment and Radiation Sciences, Nuclear Science and Engineering Directorate, Japan Atomic Energy Agency, Shirakata-Shirane, Tokai, Ibaraki 319-1195 (Japan); Hashimoto, S.; Sato, T. [Research Group for Radiation Protection, Division of Environment and Radiation Sciences, Nuclear Science and Engineering Directorate, Japan Atomic Energy Agency, Shirakata-Shirane, Tokai, Ibaraki 319-1195 (Japan); Niita, K. [Research Organization for Information Science and Technology, Shirakata-shirane, Tokai, Ibaraki 319-1188 (Japan)

    2014-04-01

    A new theoretical model to simulate gamma de-excitation of excited nuclei, EBITEM (ENSDF-Based Isomeric Transition and isomEr production Model), is developed based on the Evaluated Nuclear Structure Data File (ENSDF), supplementary evaluated data tables, and theories. In the model, reaction products after nucleon evaporation were de-excited by using theoretical calculations if the excitation energy was higher than 3000 keV and the mass number was greater than 40 amu. Otherwise, the nuclei were de-excited based on the scheme provided in the ENSDF. Thus by tracking nuclear de-excitation, production of prompt gamma-rays and isomers was simulated. The model is applicable for neutron capture products and spallation products of 1071 nuclear species from Li to Bk. Except for some of the light nuclei with discrete level structure, simulated isomer production and prompt gamma-ray spectra agree generally within 40% and a factor of 3, respectively.

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

    Science.gov (United States)

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

    2014-09-14

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

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

    Science.gov (United States)

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

    2014-01-01

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

  10. The ground state and electronic structure of Gd@C{sub 82}: A systematic theoretical investigation of first principle density functionals

    Energy Technology Data Exchange (ETDEWEB)

    Dai, Xing; Gao, Yang [Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 (China); Xin, Minsi [Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 (China); School of Science, Changchun University of Science and Technology, Changchun 130022 (China); Wang, Zhigang, E-mail: wangzg@jlu.edu.cn [Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 (China); State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023 (China); Zhou, Ruhong, E-mail: ruhongz@us.ibm.com [Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 (China); Computational Biology Center, IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598 (United States); Department of Chemistry, Columbia University, New York, New York 10027 (United States)

    2014-12-28

    As a representative lanthanide endohedral metallofullerene, Gd@C{sub 82} has attracted a widespread attention among theorists and experimentalists ever since its first synthesis. Through comprehensive comparisons and discussions, as well as references to the latest high precision experiments, we evaluated the performance of different computational methods. Our results showed that the appropriate choice of the exchange-correlation functionals is the decisive factor to accurately predict both geometric and electronic structures for Gd@C{sub 82}. The electronic structure of the ground state and energy gap between the septet ground state and the nonet low-lying state obtained from pure density functional methods, such as PBE and PW91, are in good agreement with current experiment. Unlike pure functionals, the popularly used hybrid functionals in previous studies, such as B3LYP, could infer the qualitative correct ground state only when small basis set for C atoms is employed. Furthermore, we also highlighted that other geometric structures of Gd@C{sub 82} with the Gd staying at different positions are either not stable or with higher energies. This work should provide some useful references for various theoretical methodologies in further density functional studies on Gd@C{sub 82} and its derivatives in the future.

  11. Synthesis, crystal structure, spectroscopic characterization and theoretical calculations of (Z)-N-(naphthalen-2-yl)-1-(5-nitrothiophen-2-yl)methanimine

    Science.gov (United States)

    Tarı, Gonca Özdemir; Ağar, Erbil

    2017-11-01

    The newly synthesized Schiff base compound, (Z)-N-(naphthalen-2-yl)-1-(5-nitrothiophen-2-yl)methanimine, C15H10N2O2S, was characterized by IR, UV-Vis and X-ray diffraction technique. All of the theoretical calculations have been calculated at the LSDA, BVP86, B3LYP and B3PW91 levels of the density functional method (DFT) with the 6-311++G(d,p) basis set by Gaussian software. UV-Visible absorption spectra of the title compound dissolved in ethanol were recorded and computed using the time dependent density functional theory (TD-DFT). The harmonic vibrational frequencies of the title compound were calculated using the same methods. So as to determine most favorable conformation as theoretically, molecular energy profile of the title compound were obtained as a function of the selected torsion angle by steps of 10° in the range of -180° to +180° rotation around the bond. The conformational analysis is a relationship between the energy of the title compound and its geometry. It is demonstrated that comparison between the calculated and experimental results provide a very good agreement. The energetic behavior such as the total energy, atomic charges, dipole moment of the title compound in solvent media were examined using the same methods by applying the Onsager and the integral equation formalism polarizable continuum model (IEF-PCM).

  12. 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

  13. High-spin level structure of the neutron-rich nucleus 91Y

    CERN Document Server

    He, Xiao-Feng; Fang, Yong-De; Liu, Min-Liang; Zhang, Yu-Hu; Wang, Kai-Long; Wang, Jian-Guo; Guo, Song; Qiang, Yun-Hua; Zheng, Yong; Zhang, Ning-Tao; Li, Guang-Shun; Gao, Bing-Shui; Wu, Xiao-Guang; He, Chuang-Ye; Zheng, Yun

    2015-01-01

    High-spin level structure of the neutron-rich nucleus 91Y has been reinvestigated via the 82Se(13C, p3n)91Y reaction. A newly constructed level scheme including several key levels clarifies the uncertainties in the earlier studies. These levels are characterized by the breaking of the Z=38 and N=56 subshell closures, which involves in the spin-isospin dependent central force and tensor force.

  14. Experimental and theoretical studies of electronic energy levels in InAs quantum dots grown on (001) and (113)B InP substrates

    CERN Document Server

    Miska, P; Even, J; Bertru, N; Corre, A L; Dehaese, O

    2002-01-01

    An experimental and theoretical comparative study of InAs quantum dots grown on (001) and (113)B InP substrates is performed. The difference between the optical transitions in the dots on the two substrates is attributed to strain effects. The influence of the first InP capping layer is also studied.

  15. The second spectrum of niobium: I. Accurate fine structure study of even-parity levels

    Science.gov (United States)

    Bouazza, Safa

    2013-03-01

    For the first time, a parametric analysis of the fine and hyperfine structure for even-parity levels of Nb II, involving 17 configurations, has been performed. The interpretation has been carried out based on a linked-parameter method of level-fitting calculations in a large multiconfiguration basis. The sets of fine structure parameters, the leading eigenvector percentages of levels, as well as their calculated magnetic Landé g-factors are newly given. Furthermore, we confirm on the whole the validity of the attributions to term designations, previously proposed. The single-electron hyperfine structure parameters are determined in their entirety for 93Nb II for the model space (4d + 5s)4 with a good accuracy and confirmed by ab initio calculations. Finally, a complete list of the predicted magnetic hyperfine structure constants A of all levels of this model space was generated.

  16. Children and adults exposed to low-frequency magnetic fields at the ICNIRP reference levels: theoretical assessment of the induced electric fields

    Science.gov (United States)

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

    2012-04-01

    To avoid potentially adverse health effects, the International Commission on Non-Ionizing Radiation Protection (ICNIRP) has defined reference levels for time varying magnetic fields. Restrictions on the electric fields induced in the human body are provided based on biological response data for peripheral nerve stimulation and the induction of phosphenes. Numerical modeling is commonly used to assess the induced electric fields for various exposure configurations. The objective of this study was to assess the variations of the electric fields induced in children and adults and to compare the exposure at reference levels with the basic restrictions as function of anatomy. We used the scalar potential finite element method to calculate the induced electric fields in six children and two adults when exposed to uniform magnetic fields polarized in three orthogonal directions. We found that the induced electric fields are within the ICNIRP basic restrictions in nearly all cases. In PNS tissues, we found electric fields up to 95% (upper uncertainty limit due to discretization errors, k = 2) of the ICNIRP basic restrictions for exposures at the general public reference levels. For occupational reference levels, we found an over-exposure of maximum 79% (k = 2) in PNS tissues. We further found that the ICNIRP recommendations on spatial averaging in 2 × 2 × 2 mm3 contiguous tissue volumes and removal of peak values by the 99th percentile cause the results to depend strongly on the grid discretization step (i.e. an uncertainty of more than 50% at 2 mm) and the number of distinguished tissues in the anatomical models. The computational results obtained by various research institutes should be robust for different discretization settings and various anatomical models. Therefore, we recommend considering alternative routines for small anatomical structures such as non-contiguous averaging without taking the 99th percentile in future guidelines leading to consistent

  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. 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.

  19. Structural integrity and potential failure modes of hanford high-level waste tanks

    Energy Technology Data Exchange (ETDEWEB)

    Han, F.C.

    1996-09-30

    Structural Integrity of the Hanford High-Level Waste Tanks were evaluated based on the existing Design and Analysis Documents. All tank structures were found adequate for the normal operating and seismic loads. Potential failure modes of the tanks were assessed by engineering interpretation and extrapolation of the existing engineering documents.

  20. Theoretical Calculations of Atomic Data for Spectroscopy

    Science.gov (United States)

    Bautista, Manuel A.

    2000-01-01

    Several different approximations and techniques have been developed for the calculation of atomic structure, ionization, and excitation of atoms and ions. These techniques have been used to compute large amounts of spectroscopic data of various levels of accuracy. This paper presents a review of these theoretical methods to help non-experts in atomic physics to better understand the qualities and limitations of various data sources and assess how reliable are spectral models based on those data.

  1. Theoretical perspectives on the structure, electronic, and optical properties of titanosilicates Li2M4[(TiO)Si4O12] (M = K+, Rb+).

    Science.gov (United States)

    Hu, Jinyu; Ma, Zuju; Sa, Rongjian; Zhang, Yongfan; Wu, Kechen

    2017-06-14

    It is still a challenge to design and synthesize high performance broader ultraviolet non-linear optical (NLO) materials. Two new transition-metal silicates have recently attracted a lot of attention due to their strong phase-matched second harmonic generation (SHG) responses (about 4.5 times higher than KDP). However, the electronic and optical properties underlying the high performance of these materials and consequently, the possibility of designing more efficient silicates for NLO applications are not presently clear. In this study, the geometrical structure and bonding character, electronic structure and optical properties of Li2M4[(TiO)Si4O12] (M = K+, Rb+) crystals have been systematically determined based on the density functional theory. Satisfactory agreement between the experimental and theoretical results indicates that the method and conditions used herein are favorable. A detailed analysis of the precise electronic structure and dipole moments of the two compounds suggests that it is the strong covalent character between Ti(Si) and O and the same orientation alignment of the dipole moment vector of the constituent asymmetric [TiO5]6- square pyramid anion units that result in the large SHG responses for the two compounds. In addition, the unavailable linear and non-linear optical experimental parameters, including dielectric function, optical absorption and birefringence, and all the components of the SHG coefficients are reported for the first time. This investigation unravels the structure-property relationships of titanosilicates and may be significant in terms of providing an efficient strategy towards designing more potential and competitive NLO materials.

  2. 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.

  3. 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.

  4. 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.

  5. 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

  6. Theoretical investigation of the electronic structure, optical, elastic and thermodynamics properties of a newly binary boron nitride (T-B{sub 3}N{sub 3})

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Shibo, E-mail: zsb@cdut.edu.cn [Network and Educational Technology Center, Chengdu University of Technology, Chengdu 610059 (China); Long, Jianping [College of Materials and Chemistry and Chemical Engineering, Chengdu University of Technology, Chengdu 610059 (China)

    2015-02-15

    The ultrasoft pseudopotential planewave (UPPW) within density functional theory (DFT) has been used to investigate the electronic structure, optical, elastic and thermodynamics properties of newly binary boron nitride (T-B{sub 3}N{sub 3}). The calculated lattice parameters are in good agreement with previous theoretical results and deviated are less than 0.4%. The electronic structure showed that the T-B{sub 3}N{sub 3} is metallic, and the optical spectra exhibit a noticeable anisotropy. The static dielectric constants, optical permittivity constants and the elastic properties are calculated. From our results, we observe that T-B{sub 3}N{sub 3} is mechanically unstable and ductile. The entropy, enthalpy, free energy, heat capacity and Debye temperature of T-B{sub 3}N{sub 3} was obtained. Up to now, there are no available experimental data about those properties. The results obtained in the present paper could provide important reference data for future studies.

  7. Multidimensional Dynamic Programming Algorithm for N-Level Batching with Hierarchical Clustering Structure

    Directory of Open Access Journals (Sweden)

    Seung-Kil Lim

    2017-01-01

    Full Text Available This study focuses on the N-level batching problem with a hierarchical clustering structure. Clustering is the task of grouping a set of item types in such a way that item types in the same cluster are more similar (in some sense or another to each other than to those in other clusters. In hierarchical clustering structure, more and more different item types are clustered together as the level of the hierarchy increases. N-level batching is the process by which items with different types are grouped into several batches passed from level 1 to level N sequentially for given hierarchical clustering structure such that batches in each level should satisfy the maximum and minimum batch size requirements of the level. We consider two types of processing costs of the batches: unit processing cost and batch processing cost. We formulate the N-level batching problem with a hierarchical clustering structure as a nonlinear integer programming model with the objective of minimizing the total processing cost. To solve the problem optimally, we propose a multidimensional dynamic programming algorithm with an example.

  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. Robustness - theoretical framework

    DEFF Research Database (Denmark)

    Sørensen, John Dalsgaard; Rizzuto, Enrico; Faber, Michael H.

    2010-01-01

    More frequent use of advanced types of structures with limited redundancy and serious consequences in case of failure combined with increased requirements to efficiency in design and execution followed by increased risk of human errors has made the need of requirements to robustness of new struct...... of this fact sheet is to describe a theoretical and risk based framework to form the basis for quantification of robustness and for pre-normative guidelines....

  10. 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...... that use fixed computational grids with convex boundaries our Sparse Grid can expand and/or contract dynamically in any direction with non-convex boundaries. Our data structure generalizes to any number of dimensions. Our flexible data structure can transparently be integrated with the existing finite...

  11. Vibrational spectra and structures of Ti-N2O and OTi-N2: a combined IR matrix isolation and theoretical study.

    Science.gov (United States)

    Marzouk, Asma; Alikhani, M Esmaïl; Madebène, Bruno; Tremblay, Benoît; Perchard, Jean-Pierre

    2013-02-28

    The reaction of atomic titanium with nitrous oxide has been reinvestigated using matrix isolation in solid neon coupled to infrared spectroscopy and by quantum chemical methods. Our technique of sublimation of Ti atoms from a filament heated at about 1500 °C allowed the formation of three species: one Ti-N(2)O pair of van der Waals (vdW) type characterized by small red shift with respect to N(2)O monomer, and two isomers of OTi-N(2) pair where N(2) is in interaction with the OTi moiety either with end-on or side-on structure. Interconversion between these structures has been performed with several wavelengths. In the visible and near-ultraviolet the conversion vdW → OTi-N(2) (end-on) is observed with characteristic times strongly varying according to the wavelength. In the near-infrared the conversion OTi-N(2) (end-on) → OTi-N(2) (side-on) occurs, the vdW species remaining unchanged. These selectivities allow 8, 6, and 4 vibrational transitions to be assigned for vdW, (3)[OTi(η(1)-NN)] (end-on), and (1)[OTi(η(2)-NN)] (side-on), respectively. Electronic and geometrical structures are also investigated with double-hybrid functionals. It has been shown that the side-on geometry corresponds to the ground state of (1)[OTi(η(2)-NN)] in the singlet electronic state. The theoretical vibrational analysis supports well the experimental attributions.

  12. Synthesis, structure and properties of [Zn(L-Tyr)₂(bpy)]₂⋅3H₂O·CH₃OH complex: theoretical, spectroscopic and microbiological studies.

    Science.gov (United States)

    Wojciechowska, Agnieszka; Gągor, Anna; Wysokiński, Rafał; Trusz-Zdybek, Agnieszka

    2012-12-01

    The mixed ligand zinc(II) ion complex of the formula [Zn(l-Tyr)(2)(bpy)](2)·3H(2)O·CH(3)OH (1), where L-Tyr and bpy are moieties of L-tyrosine and 2,2'-bipyridine (2,2'-bpy), has been isolated in a crystalline form. Crystal structure was determined and the spectroscopic (FTIR, Raman and near IR (NIR)-visible (vis)-UV) examinations were conducted. Additionally, the theoretical data of the molecular structure were obtained using the density functional theory (DFT) methods. Crystals of complex 1 adopt hexagonal form with a=b=12.9307 (18)Å, c=30.148 (6)Å and γ=120 lattice parameters, and P3(2)2(1) space group. The crystal structure is built of [Zn(L-Tyr)(2)(bpy)] units and disordered solvent molecules of water and methanol. Each L-tyrosine chelates the zinc(II) ion via carboxylate oxygen and amino nitrogen atoms. The donor atoms form the cis-[ZnN(2)N(2)'O(2)] chromophore with the distorted octahedral geometry around the Zn(2+) ion. Complex 1 as well as [Zn(Im)(L-Tyr)(2)](2)·5H(2)O (2) and {[Zn(L-Tyr)(2)(H(2)O)]·H(2)O}(n) (3) compounds were examined as potential inhibitors of the growth of plant and animal fungi, such as Fusarium solani, Penicillum verrucosum, Aspergillus flavus, and bacterial strains, such as Gram-negative Escherichia coli, Pseudomonas fluorescens, Serratia marcescens and Gram-positive Bacillus subtilis. Copyright © 2012 Elsevier Inc. All rights reserved.

  13. Theoretical solid state physics

    CERN Document Server

    Haug, Albert

    2013-01-01

    Theoretical Solid State Physics, Volume 1 focuses on the study of solid state physics. The volume first takes a look at the basic concepts and structures of solid state physics, including potential energies of solids, concept and classification of solids, and crystal structure. The book then explains single-electron approximation wherein the methods for calculating energy bands; electron in the field of crystal atoms; laws of motion of the electrons in solids; and electron statistics are discussed. The text describes general forms of solutions and relationships, including collective electron i

  14. Synthesis, structural characterization, luminescent properties and theoretical study of three novel lanthanide metal-organic frameworks of Ho(III), Gd(III) and Eu(III) with 2,5-thiophenedicarboxylate anion

    Energy Technology Data Exchange (ETDEWEB)

    Marques, Lippy F. [Instituto de Química, Universidade do Estado do Rio de Janeiro, Rio de Janeiro 20550-013 (Brazil); Correa, Charlane C. [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG, 36036-330 (Brazil); Ribeiro, Sidney J.L.; Santos, Molíria V. dos [Institute of Chemistry, São Paulo State University − UNESP, CP 355 Araraquara-SP 14801-970 Brazil (Brazil); Dutra, José Diogo L.; Freire, Ricardo O. [Pople Computational Chemistry Laboratory, Departamento de Química, Universidade Federal de Sergipe, São Cristóvão-SE 49100-000 (Brazil); Machado, Flávia C., E-mail: flavia.machado@ufjf.edu.br [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG, 36036-330 (Brazil)

    2015-07-15

    In this paper, the synthesis of three new metal-organic frameworks of lanthanides (LnMOFs) ([Ln{sub 2}(2,5-tdc){sub 3}(dmso){sub 2}]·H{sub 2}O){sub n} (Ln=Ho (1); Gd (2); Eu (3); 2,5-tdc=2,5-thiophenedicarboxylate anion; dmso=dimethylsulfoxide), and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermogravimetric analysis are reported. In especial, photophysical properties of Eu(III) complex have been studied in detail via both theoretical and experimental approaches. Crystal structure of (1) reveals that each lanthanide ion is seven-coordinated by oxygen atoms in an overall distorted capped trigonal – prismatic geometry. The 2,5-tdc{sup 2−} ligands connect four Ln(III) centers, adopting (κ{sup 1}–κ{sup 1})–(κ{sup 1}–κ{sup 1})–μ{sub 4} coordination mode, generating an 8-connected uninodal 3D network. In addition, theoretical studies for Eu(III) complex were performed using the Sparkle model for lanthanide complexes. - Graphical abstract: Three new metal-organic frameworks of lanthanides (LnMOFs) ([Ln{sub 2}(2,5-tdc){sub 3}(dmso){sub 2}]·H{sub 2}O){sub n} (Ln=Ho (1); Gd (2); Eu (3); 2,5-tdc=2,5-thiophenedicarboxylate anion; dmso=dimethylsulfoxide), were synthesized and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermogravimetric analysis are reported. In especial, photophysical properties of Eu(III) complex have been studied in detail via both theoretical and experimental approaches. - Highlights: • Three new LnMOFs were synthesized and fully characterized. • Ho{sup 3+}, Gd{sup 3+} and Eu{sup 3+} complexes photoluminescence properties were investigated. • Theoretical approaches for Eu{sup 3+} complex luminescence has been performed. • An energy level diagram is used to establish the ligand-to-metal energy transfer. • These metal−organic frameworks can act as light conversion molecular devices.

  15. 4f fine-structure levels as the dominant error in the electronic structures of binary lanthanide oxides.

    Science.gov (United States)

    Huang, Bolong

    2016-04-05

    The ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln2 O3 , Ln = La…Lu) were calculated by a two-way crossover search for the U parameters for DFT + U calculations. The original 4f-shell potential perturbation in the linear response method were reformulated within the constraint volume of the given solids. The band structures were also calculated. This method yields nearly constant optical transition gaps between Ln-5d and O-2p orbitals, with magnitudes of 5.3 to 5.5 eV. This result verifies that the error in the band structure calculations for Ln2 O3 is dominated by the inaccuracies in the predicted 4f levels in the 2p-5d transition gaps, which strongly and non-linearly depend on the on-site Hubbard U. The relationship between the 4f occupancies and Hubbard U is non-monotonic and is entirely different from that for materials with 3d or 4d orbitals, such as transition metal oxides. This new linear response DFT + U method can provide a simpler understanding of the electronic structure of Ln2 O3 and enables a quick examination of the electronic structures of lanthanide solids before hybrid functional or GW calculations. © 2015 Wiley Periodicals, Inc.

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

    Energy Technology Data Exchange (ETDEWEB)

    Barros, N

    2007-06-15

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

  17. Understanding the relationships among HIV/AIDS-related stigma, health service utilization, and HIV prevalence and incidence in Sub-Saharan Africa: a multi-level theoretical perspective.

    Science.gov (United States)

    Williams, Leslie D

    2014-03-01

    HIV-positive individuals often face community-wide discrimination or public shame and humiliation as a result of their HIV-status. In Sub-Saharan Africa, high HIV incidence coupled with unique cultural contexts make HIV-positive individuals particularly likely to experience this kind of HIV/AIDS-related (HAR) stigma. To date, there is a relatively small amount of high-quality empirical literature specific to HAR stigma in this context, supporting the notion that a better understanding of this phenomenon is needed to inform potential interventions. This paper provides a thorough review of the literature specific to HAR stigma in Sub-Saharan Africa, finding (a) qualitative support for the existence of important relationships between HAR stigma and health service utilization and barriers; (b) a need for more quantitative study of stigma and its relationships both to health service utilization and to HIV outcomes directly; and (c) a disconnect between methodological techniques used in this context-specific literature and well-known theories about stigma as a general phenomenon. This paper then draws from its empirical literature review, as well as from well-known theoretical frameworks from multiple disciplines, to propose a theoretical framework for the ecological and multilevel relationships among HAR stigma, health service utilization, and HIV outcomes in this context.

  18. Electronic structure of triangular, hexagonal and round graphene flakes near the Fermi level

    Energy Technology Data Exchange (ETDEWEB)

    Heiskanen, H P; Manninen, M; Akola, J [Nanoscience Center, Department of Physics, PO Box 35, FI-40014 University of Jyvaeskylae (Finland)], E-mail: matti.manninen@jyu.fi

    2008-10-15

    The electronic shell structure of triangular, hexagonal and round graphene quantum dots (flakes) near the Fermi level has been studied using a tight-binding method. The results show that close to the Fermi level the shell structure of a triangular flake is that of free massless particles, and that triangles with an armchair edge show an additional sequence of levels ('ghost states'). These levels result from the graphene band structure and the plane wave solution of the wave equation, and they are absent for triangles with a zigzag edge. All zigzag triangles exhibit a prominent edge state at {epsilon}{sub F}, and few low-energy conduction electron states occur both in triangular and hexagonal flakes due to symmetry reasons. Armchair triangles can be used as building blocks for other types of flakes that support the ghost states. Edge roughness has only a small effect on the level structure of the triangular flakes, but the effect is considerably enhanced in the other types of flakes. In round flakes, the states near the Fermi level depend strongly on the flake radius, and they are always localized on the zigzag parts of the edge.

  19. Mercury(II) complexes with 5-methyl-5-(4-pyridyl)-2,4-imidazolidenedione: Synthesis, structural characterization, and theoretical studies

    Science.gov (United States)

    Sabounchei, Seyyed Javad; Shahriary, Parisa; Salehzadeh, Sadegh; Gholiee, Yasin; Khavasi, Hamid Reza

    2013-11-01

    New Hg(II) complexes with 5-methyl-5-(4-pyridyl)-2,4-imidazolidenedione (L) and various halogen ions were synthesized. Based on elemental analysis and flame atomic absorption spectroscopy, complexes have general formula HgL2X2 (X = Cl- (1), Br- (2), and I- (3)). These compounds have been studied by IR, 1H and 13C NMR spectroscopy at room temperature. According to X-ray diffraction analysis, complex 2 crystallizes in monoclinic system. Hg(II) ion has been surrounded by a distorted tetrahedral arrangement of two monodentate ligands (each one coordinating by a Npyridine ring atom) and two bromine atoms. Based on crystal packing findings, intermolecular classical H-bonds of the type Nsbnd H⋯O and non-classical H-bonds of the type Csbnd H⋯O and Csbnd H⋯Br, as an important member of noncovalent interaction family, are driving forces for the formation of a very distorted structure. Theoretical studies showed that neither the size of the halide anion nor the intramolecular interactions between two ligands are the reason for the very small Nsbnd Hgsbnd N bond angle, observed in complex 2.

  20. 4-N, N-bis(4-methoxylphenyl) aniline substituted anthraquinone: X-ray crystal structures, theoretical calculations and third-order nonlinear optical properties

    Science.gov (United States)

    Xu, Liang; Zhang, Dingfeng; Zhou, Yecheng; Zheng, Yusen; Cao, Liu; Jiang, Xiao-Fang; Lu, Fushen

    2017-08-01

    In this paper, mono- and di-4-N,N-bis(4-methoxylphenyl)aniline-substituted anthraquinone have been designed and synthesized through Suzuki reaction. For mono-4-N,N-bis(4-methoxylphenyl)aniline-substituted anthraquinone, polymorphous crystal structures have been obtained in different crystallization conditions. Electrochemical characterization combined with theoretical calculation suggests that the addition of a second triphenylamine unit causes a larger band gap with higher lying LUMO (Lowest Unoccupied Molecular Orbital) and HOMO (Highest Occupied Molecular Orbital). The linear optical property shows that the introduction of a second triphenylamine unit bring about a significant hyperchromic effect with the extinction coefficients increasing from 11199 M-1 cm-1 to 22136 M-1 cm-1. The third-order nonlinear optical properties indicate that the introduction of a second triphenylamine unit lead to a much larger nonlinear absorption coefficient and two-photon absorption cross section, with the relevant value increasing from 2.04 × 10-12 cm W-1 to 3.91 × 10-12 cm W-1, and from 148 GM to 286 GM, respectively.

  1. Structural invariance of multiple intelligences, based on the level of execution.

    Science.gov (United States)

    Almeida, Leandro S; Prieto, María Dolores; Ferreira, Arístides; Ferrando, Mercedes; Ferrandiz, Carmen; Bermejo, Rosario; Hernández, Daniel

    2011-11-01

    The independence of multiple intelligences (MI) of Gardner's theory has been debated since its conception. This article examines whether the one- factor structure of the MI theory tested in previous studies is invariant for low and high ability students. Two hundred ninety-four children (aged 5 to 7) participated in this study. A set of Gardner's Multiple Intelligence assessment tasks based on the Spectrum Project was used. To analyze the invariance of a general dimension of intelligence, the different models of behaviours were studied in samples of participants with different performance on the Spectrum Project tasks with Multi-Group Confirmatory Factor Analysis (MGCFA). Results suggest an absence of structural invariance in Gardner's tasks. Exploratory analyses suggest a three-factor structure for individuals with higher performance levels and a two-factor structure for individuals with lower performance levels.

  2. [Eco-fitness of county-level agricultural leading industry structure: assessment and development prediction].

    Science.gov (United States)

    Wang, Liang; Zhu, Li-Qun; Zhang, Si-Wei; Zhang, Pei-Qi; Xu, Min-Lun; Bian, Xin-Min

    2012-11-01

    Based on the 'three critical points' theory of eco-fitness, and by using dynamic weighting and fitting methods, an assessment system for the eco-fitness of county-level agricultural leading industry structure was constructed, and, taking Zhangqiu of Shandong Province, East China as a case, the eco-fitness of county-level agricultural leading industry structure was assessed and predicted. Due to the limited agro-ecological resources, the comprehensive eco-fitness index of four kinds of agricultural leading industry in Zhangqiu presented an upward trend from 2005 to 2010, but a downward trend from 2011 to 2015. The eco-fitness indices of oil crops and fruits would be negative in 2015. The applied research in Zhangqiu confirmed the validity of the assessment system constructed for the eco-fitness of county-level agriculture leading industry structure and the rationality of the prediction model.

  3. Structural, photoluminescence, and theoretical DFT studies of gold(I) and silver(I) metallacycle dinuclear complexes of 1-methylbenzimidazolediphenyl phosphine (MBDP) ligand

    Science.gov (United States)

    Jenkins, Darkus E.; Assefa, Zerihun

    2017-04-01

    The synthesis and structural characterization of the bridging ligand, 1-methyl benzimidazole diphenylphosphine (MBDP) and its coordination with Au(I) and Ag(I) metal ions is reported. Two ligands coordinate to the metal ions in head to tail fashion forming a metallacycle coordination consisting of strong M-M bonding interaction with Ausbnd Au = 2.808 and Agsbnd Ag = 3.017 Å. Linear coordination is observed for the gold, while the silver shows distorted tetrahedral arrangement. X-ray crystal data of [(MBDP)2Au2](CH3CN)(BF4)2 (2) crystallizes in the monoclinic system with the space group of P21/n with cell constants of a = 8.9993 (8) Å, b = 19.6166 (18) Å, c = 13.4484 (12) Å, β = 100.966 (2)°, R = 0.026, and Rw = 0.064. The structure of [(MBDP)2(CH3CN)4Ag2](BF4)2, (3) crystallizes in the P (-)1 space group and the unit cell is a = 10.5423 (10) Å, b = 10.7638 (10) Å, c = 12.3530 (12) Å; α = 88.592 (3)°, β = 73.097 (3)°, γ = 84.422 (3)°, V = 1334.8 (2) Å3 with Z = 1, R = 0.034 and Rw = 0.093. The coordinating ligand as well as both dinuclear compounds reported here are luminescent in the near UV region. As supported by the DFT theoretical work, the emission is suggested to be primarily ligand based π- π* transition.

  4. Adolescent brain development : A longitudinal twin study into structural brain development and its relation to hormone levels and intelligence

    NARCIS (Netherlands)

    Koenis, M.M.G.

    2017-01-01

    Puberty is a period characterized by major changes in hormone levels, physical appearance, cognition, brain structure and function. The teenage brain undergoes considerable reorganization on a structural and functional level. These changes may be associated with cognitive and social development.

  5. Theoretical Aspects of the Equivalence Principle

    CERN Document Server

    Damour, Thibault

    2012-01-01

    We review several theoretical aspects of the Equivalence Principle (EP). We emphasize the unsatisfactory fact that the EP maintains the absolute character of the coupling constants of physics while General Relativity, and its generalizations (Kaluza-Klein,..., String Theory), suggest that all absolute structures should be replaced by dynamical entities. We discuss the EP-violation phenomenology of dilaton-like models, which is likely to be dominated by the linear superposition of two effects: a signal proportional to the nuclear Coulomb energy, related to the variation of the fine-structure constant, and a signal proportional to the surface nuclear binding energy, related to the variation of the light quark masses. We recall the various theoretical arguments (including a recently proposed anthropic argument) suggesting that the EP be violated at a small, but not unmeasurably small level. This motivates the need for improved tests of the EP. These tests are probing new territories in physics that are related t...

  6. The Structure of the Subjective Economic Well-being Depending on Its Level

    Directory of Open Access Journals (Sweden)

    V A Hashchenko

    2008-06-01

    Full Text Available The article contains the new approach to studying the psychology of the economic well-being, i.e. structural-level. From its position the subjective economic well-being is revealed as polyphenomenological formation, the contents and specificity of which are defined by the natural organization of the system of its structural formations. The new data are submitted, allowing to establish and explain a number of features and laws of the organization of SEW.

  7. Discovering multi–level structures in bio-molecular data through the Bernstein inequality

    OpenAIRE

    Valentini Giorgio; Bertoni Alberto

    2008-01-01

    Abstract Background The unsupervised discovery of structures (i.e. clusterings) underlying data is a central issue in several branches of bioinformatics. Methods based on the concept of stability have been recently proposed to assess the reliability of a clustering procedure and to estimate the “optimal” number of clusters in bio-molecular data. A major problem with stability-based methods is the detection of multi-level structures (e.g. hierarchical functional classes of genes), and the asse...

  8. Theoretical nuclear and subnuclear physics

    CERN Document Server

    Walecka, John Dirk

    1995-01-01

    This comprehensive text expertly details the numerous theoretical techniques central to the discipline of nuclear physics. It is based on lecture notes from a three-lecture series given at CEBAF (the Continuous Electron Beam Accelerator Facility), where John Dirk Walecka at the time was Scientific Director: "Graduate Quantum Mechanics", "Advanced Quantum Mechanics and Field Theory" and "Special Topics in Nuclear Physics". The primary goal of this text is pedagogical; providing a clear, logical, in-depth, and unifying treatment of many diverse aspects of modern nuclear theory ranging from the non-relativistic many-body problem to the standard model of the strong, electromagnetic, and weak interactions. Four key topics are emphasised in this text: basic nuclear structure, the relativistic nuclear many-body problem, strong-coupling QCD, and electroweak interactions with nuclei. The text is designed to provide graduate students with a basic level of understanding of modern nuclear physics so that they in turn can...

  9. Directions of improvement for public administration institutional structure in field of ecology at regional level

    Directory of Open Access Journals (Sweden)

    O. I. Matyushenko

    2017-06-01

    Full Text Available Based on the analysis of the organizational structure of public authorities at national and regional level involved in the process of governance in the environmental field as well as their legal security it was found that at the regional level, in regions there are different units (departments, management authorities, divisions, sectors that coordinate the process of public administration in the environmental field. In order to offer its own structure unit of state administration, to deal with environmental issues it is analyzed the organizational structures of central executive authority in the field of ecology - the Ministry of Ecology and Natural Resources of Ukraine at the national level and the organizational structures of departments / offices of Ecology and Natural Resources regional administrations respectively, at the regional level. As it is determined there is no typical structure of the regional state administration unit in Ukraine. Recognized that departments and sectors uniting at the high level is chaotic, unsystematic and apparently dictated by different reasons (financial, personal and psychological, corruption etc., not the content of (the logic of and structural accountability to senior management level. It is offered the author organizational structure for the Ecology and Natural Resources Department of Regional State Administration. It is suggested that this Department consists of three units: Department of Ecology (Department of environmental monitoring and audit department of environmental security department of planning and coordination of international projects in the environmental field; Department of Natural Resources (Department of Conservation of Natural Resources, Department of Protected Areas and Ecological Network Development, Department of Environmental Economics; Management support of the Department (Legal, Financial and Economic Division, Department of Administration Department, a department of scientific and

  10. Synthesis, X-ray structure, spectroscopic characterization and nonlinear optical properties of triaqua(1,10-phenanthroline-2,9-dicarboxylato)manganese(II) dihydrate: A combined experimental and theoretical study

    Science.gov (United States)

    Tamer, Ömer; Avcı, Davut; Atalay, Yusuf; Çoşut, Bünyemin; Zorlu, Yunus; Erkovan, Mustafa; Yerli, Yusuf

    2015-11-01

    The triaqua(1,10-phenanthroline-2,9-dicarboxylato)manganese(II) dihydrate complex was prepared and its crystal structure was determined by using single crystal X-ray diffraction. Its structure was also characterized by the applying of FT-IR, Raman and UV-vis spectroscopies. The manganese(II) ion was located to center of distorted pentagonal-bipyramidal geometry. Electron paramagnetic resonance (EPR) measurement was carried out on the Mn(II) complex. In order to support experimental results, density functional theory calculations were performed at HSEH1PBE level and LanL2DZ basis set. Obtained results indicated that theoretical results can replace the experimental ones. The relatively active ν(CO) ν(CC) and ν(CN) stretching vibration peaks appeared in IR and Raman spectra of complex 1 which are indicators of charge transfer within complex 1 suggest that complex 1 is a good candidate for nonlinear optical materials. The HOMO and LUMO energies determined that complex 1 is stable and the charge transfer occurs within complex 1.

  11. Isolation, X-ray crystal structure and theoretical calculations of the new compound 8-Eepicordatin and identification of others terpenes and steroids from the bark and leaves of Croton palanostigma Klotzsch

    Energy Technology Data Exchange (ETDEWEB)

    Brasil, Davi S.B.; Mueller, Adolfo H.; Guilhon, Gisele M.S.P.; Alves, Claudio N., E-mail: muller@ufpa.b [Universidade Federal do Para (UFPA), Belem, PA (Brazil). Inst. de Ciencias Exatas e Naturais; Peris, Gabriel; Llusar, Rosa; Moliner, Vicent [Universitat Jaume I, Castellon (Spain).VDept. de Quimica Fisica i Analitica

    2010-07-01

    Phytochemical studies of the bark and leaves of Croton palanostigma Klotzsch (Euphorbiaceae) led to the isolation of a new clerodane diterpene, 8-epicordatin (2), in addition to 12-oxohardwickiic acid methyl ester (3), aparisthman, cordatin (1), ent-trachyloban-18-oic acid, ent-13-epimanoyl oxide, ent-3-oxo-13-epimanoyl oxide, ent-3{beta}-hydroxy-13-epimanoyl oxide, sitosterol, stigmasterol, stigmastan-3-one, 6{beta}-hydroxystigmast-4-en-3-one, 6{beta}-hydroxystigmasta-4,22-dien-3-one, stigmast-4-en-3-one, stigmasta-4,22-dien-3-one, 3-O-acetylaleuritolic acid, 11a-hydroxyurs-12-en-3-one, a-amyrenone, 24-methylenecycloartenone and lupenone. These compounds were isolated using typical phytochemical procedures and the structures were deduced from spectroscopic studies, including 2D NMR experiments. In addition, the crystalline structure of 8-epicordatin (2) was determined by X-ray diffraction. NMR theoretical calculations at the B3PW91/DGDZVP level were used to confirm the assignment of the chemical shifts of the H-7a and H-7{beta} hydrogens of 8-epicordatin. (author)

  12. Paired structures, imprecision types and two-level knowledge representation by means of opposites

    DEFF Research Database (Denmark)

    Rodríguez, J. Tinguaro; Franco de los Ríos, Camilo; Gómez, Daniel

    2016-01-01

    Opposition-based models are a current hot-topic in knowledge representation. The point of this paper is to suggest that opposition can be in fact introduced at two different levels, those of the predicates of interest being represented (as short/tall) and of the logical references (true/false) used...... to evaluate the verification of the former. We study this issue by means of the consideration of different paired structures at each level. We also pay attention at how different types of fuzziness may be introduced in these paired structures to model imprecision and lack of knowledge. As a consequence, we...

  13. Melem (2,5,8-triamino-tri-s-triazine), an important intermediate during condensation of melamine rings to graphitic carbon nitride: synthesis, structure determination by X-ray powder diffractometry, solid-state NMR, and theoretical studies.

    Science.gov (United States)

    Jürgens, Barbara; Irran, Elisabeth; Senker, Jürgen; Kroll, Peter; Müller, Helen; Schnick, Wolfgang

    2003-08-27

    Single-phase melem (2,5,8-triamino-tri-s-triazine) C(6)N(7)(NH(2))(3) was obtained as a crystalline powder by thermal treatment of different less condensed C-N-H compounds (e.g., melamine C(3)N(3)(NH(2))(3), dicyandiamide H(4)C(2)N(4), ammonium dicyanamide NH(4)[N(CN)(2)], or cyanamide H(2)CN(2), respectively) at temperatures up to 450 degrees C in sealed glass ampules. The crystal structure was determined ab initio by X-ray powder diffractometry (Cu K alpha(1): P2(1)/c (No. 14), a = 739.92(1) pm, b = 865.28(3) pm, c = 1338.16(4) pm, beta = 99.912(2) degrees, and Z = 4). In the solid, melem consists of nearly planar C(6)N(7)(NH(2))(3) molecules which are arranged into parallel layers with an interplanar distance of 327 pm. Detailed (13)C and (15)N MAS NMR investigations were performed. The presence of the triamino form instead of other possible tautomers was confirmed by a CPPI (cross-polarization combined with polarization inversion) experiment. Furthermore, the compound was characterized using mass spectrometry, vibrational (IR, Raman), and photoluminescence spectroscopy. The structural and vibrational properties of molecular melem were theoretically studied on both the B3LYP and the MP2 level. A structural optimization in the extended state was performed employing density functional methods utilizing LDA and GGA. A good agreement was found between the observed and calculated structural parameters and also for the vibrational frequencies of melem. According to temperature-dependent X-ray powder diffractometry investigations above 560 degrees C, melem transforms into a graphite-like C-N material.

  14. [Structure of nurse labor market and determinants of hospital nurse staffing levels].

    Science.gov (United States)

    Park, Bohyun; Seo, Sukyung; Lee, Taejin

    2013-02-01

    To analyze the structure of Korean nurse labor market and examine its effect on hospital nurse staffing. Secondary data were obtained from Statistics Korea, Education Statistics, and Health Insurance Review & Assessment Service and Patient Survey. Intensity of monopsony in the nurse labor market was measured by Herfindahl Hirshman Index (HHI). Hospital nurse staffing level was divided into high and low. While controlling for confounding factors such as inpatient days and severity mix of patients, effects of characteristics of nurse labor markets on nurse staffing levels were examined using multi-level logistic regressions. For characteristics of nurse labor markets, metropolitan areas had high intensity of monopsony, while the capital area had competitive labor market and the unemployed nurse rate was higher than other areas. Among hospital characteristics, bed occupancy rate was significantly associated with nurse staffing levels. Among characteristics of nurse labor markets, the effect of HHI was indeterminable. The Korean nurse labor market has different structure between the capital and other metropolitan areas. But the effect of the structure of nurse labor market on nurse staffing levels is indeterminable. Characteristics such as occupancy rate and number of beds are significantly associated with nurse staffing levels. Further study in support of the effect of nurse labor market is needed.

  15. Theoretical study of the structures and electronic properties of all-surface KI and CsI nanocrystals encapsulated in single walled carbon nanotubes.

    Science.gov (United States)

    Bichoutskaia, Elena; Pyper, Nicholas C

    2008-10-21

    The structural and electronic properties of all-surface KI and CsI crystals encapsulated in single-walled carbon nanotubes are investigated theoretically with an ionic and atomistic approach using the GULP program. The short-range interactions, derived from Dirac-Fock wavefunctions, were augmented with damped dipole-dipole and dipole-quadrupole dispersive attractions. The uncorrelated interionic interactions computed using the relativistic crystal ion and relativistic integral programs accounted for anion in-crystal modifications while being exact given the ion wavefunctions. All the short-range correlation energies and the uncorrelated interactions between the ions and carbon atoms were computed using the density functional theory of a uniform electron gas of infinite extent. Unphysical self-interactions were removed by scaling the exchange interaction with a Rae factor derived from a study of the adsorption of noble gases on graphite. The predictions for the nonencapsulated crystals agreed well with those previously derived from a global analytic theory based on the Born model. This provided a good description of the contraction of the interplane distance (b) relative to the separation (R(e)) in the rocksalt structured bulk material although failing to account for the observed dilation of the intraplane ionic separations (a). Introduction of the interactions with the nanotube wall, including the ion-nanotube dispersive attractions, increased the predicted a values although these were still significantly smaller than experiment. The predicted b separations were reduced compared with those for the nonencapsulated crystals to values significantly less than observed. It is explained why introducing any ion-nanotube interactions that are sufficiently attractive as to reproduce the experimental a values must significantly underestimate the b separations. The partial transfer of anion electrons to the nanotube carbon atoms, not considered hitherto, was described by

  16. 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...

  17. MMPI-A Scale-Level Factor Structure: Replication in a Clinical Sample.

    Science.gov (United States)

    Archer, Robert P.; Krishnamurthy, Radhika

    1997-01-01

    The scale-level factor structure of the adolescent form of the Minnesota Multiphasic Personality Inventory (MMPI-A) was examined in a clinical sample of 358 adolescents receiving psychiatric services. Nine factors accounted for 75.6% of total variance in scale and subscale raw scores. Findings support use of the MMPI-A for assessment of…

  18. Detection of forest stand-level spatial structure in ectomycorrhizal fungal communities

    Science.gov (United States)

    Erik A. Lilleskov; Thomas D. Bruns; Thomas R. Horton; D. Lee Taylor; Paul Grogan

    2004-01-01

    Ectomycorrhizal fungal (EMF) communities are highly diverse at the stand level. To begin to understand what might lead to such diversity, and to improve sampling designs, we investigated the spatial structure of these communities. We used EMF community data from a number of studies carried out in seven mature and one recently fire-initiated forest stand. We applied...

  19. Is Artificial Neural Network Suitable for Damage Level Determination of Rc- Structures?

    OpenAIRE

    Baltacıoğlu, A. K.; Öztürk, B.; Civalek, Ö.; Akgöz, B.

    2010-01-01

    In the present study, an artificial neural network (ANN) application is introduced for estimation of damage level of reinforced concrete structures. Back-propagation learning algorithm is adopted. A typical neural network architecture is proposed and some conclusions are presented. Applicability of artificial neural network (ANN) for the assessment of earthquake related damage is investigated

  20. The Influence of 3-D Earth Structure on a Coupled Antarctic Ice Sheet - Sea Level Model

    Science.gov (United States)

    Gomez, N. A.; Latychev, K.; Pollard, D.

    2016-12-01

    Earth structure beneath the Antarctic Ice Sheet is characterized by significant lateral variability. A stable, thick craton exists in the east, while the west is underlain by a large continental rift system and a relatively thin lithosphere. Moreover, high-resolution seismic tomography indicates slow wave speeds in the shallow mantle below WAIS, suggesting a hot, low viscosity asthenosphere. Variations in viscoelastic Earth structure alter the timing and geometry of load-induced Earth deformation, which in turn impacts the timing and extent of the ice-sheet retreat via a sea-level feedback (Gomez et al., EPSL, 2013, Nature Comm. 2015), as well as predictions of relative sea-level change and present-day crustal deformation rates. We present simulations with a coupled Antarctic ice sheet - sea level model that incorporates 3-D variations in Earth structure. Our 3-D Earth model is derived from recent seismic tomographic datasets (Heeszel et al., JGR, 2016; An et al., JGR, 2015) and incorporates lateral variations in lithospheric thickness and mantle viscosity across the Antarctic continent of more than 100 km, and several orders of magnitude, respectively. We apply this 3-D coupled model to simulate sea level change, solid Earth deformation and ice-sheet evolution in the Antarctic region through the last deglaciation and into the future. We identify the regions and time periods in which the incorporation of 3-D Earth structure is critical for accurate predictions of ice sheet evolution and interpretation of geological and geodetic observations.

  1. Multi-level repair decision-making process for composite structures

    NARCIS (Netherlands)

    Dhanisetty, V.S.V.; Verhagen, W.J.C.; Curran, R.

    2016-01-01

    This paper details the development of a decision-making model that evaluates the multiple repair levels that a composite structure can undergo, each with its inherent achievable survivability and consequence to operations in terms of availability, costs, and scheduling. The goal of this model is to

  2. Formation of field induced absorption in the probe response signal of a four-level V type atomic system a theoretical study

    CERN Document Server

    Islam, Khairul; Bhattacharyya, Dipankar; Bandyopadhyay, Amitava

    2016-01-01

    A density matrix based analytical model is developed to study the coherent probe field propagation through a four-level V type system in presence of a coherent control field. The model allows coupling of the probe field from the upper ground level to both of the excited levels keeping the control field locked to a particular transition. The addition of an extra ground level to a conventional three-level V type system creates extra decay paths to the ground levels for the upper level population. A set of sixteen density matrix based equations are formed and then solved analytically under rotating wave approximation to study the probe response under steady state condition. The simulated probe absorption spectra shows absorption dip at the centre of a transparency window only under Doppler broadened condition although the conventional EIT window appears under Doppler free condition. The dependence of the field induced absorption signal on the Rabi frequency of the control field, population transfer rate among th...

  3. Testing strong factorial invariance using three-level structural equation modeling.

    Science.gov (United States)

    Jak, Suzanne

    2014-01-01

    Within structural equation modeling, the most prevalent model to investigate measurement bias is the multigroup model. Equal factor loadings and intercepts across groups in a multigroup model represent strong factorial invariance (absence of measurement bias) across groups. Although this approach is possible in principle, it is hardly practical when the number of groups is large or when the group size is relatively small. Jak et al. (2013) showed how strong factorial invariance across large numbers of groups can be tested in a multilevel structural equation modeling framework, by treating group as a random instead of a fixed variable. In the present study, this model is extended for use with three-level data. The proposed method is illustrated with an investigation of strong factorial invariance across 156 school classes and 50 schools in a Dutch dyscalculia test, using three-level structural equation modeling.

  4. Testing strong factorial invariance using three-level structural equation modeling

    Directory of Open Access Journals (Sweden)

    Suzanne eJak

    2014-07-01

    Full Text Available Within structural equation modeling, the most prevalent model to investigate measurement bias is the multigroup model. Equal factor loadings and intercepts across groups in a multigroup model represent strong factorial invariance (absence of measurement bias across groups. Although this approach is possible in principle, it is hardly practical when the number of groups is large or when the group size is relatively small. Jak, Oort and Dolan (2013 showed how strong factorial invariance across large numbers of groups can be tested in a multilevel structural equation modeling framework, by treating group as a random instead of a fixed variable. In the present study, this model is extended for use with three-level data. The proposed method is illustrated with an investigation of strong factorial invariance across 156 school classes and 50 schools in a Dutch dyscalculia test, using three-level structural equation modeling.

  5. Examining the Dynamic Structure of Daily Internalizing and Externalizing Behavior at Multiple Levels of Analysis

    Directory of Open Access Journals (Sweden)

    Aidan G.C. Wright

    2015-12-01

    Full Text Available Psychiatric diagnostic covariation suggests that the underlying structure of psychopathology is not one of circumscribed disorders. Quantitative modeling of individual differences in diagnostic patterns has uncovered several broad domains of mental disorder liability, of which the Internalizing and Externalizing spectra have garnered the greatest support. These dimensions have generally been estimated from lifetime or past-year comorbidity patters, which are distal from the covariation of symptoms and maladaptive behavior that ebb and flow in daily life. In this study, structural models are applied to daily diary data (Median = 94 days of maladaptive behaviors collected from a sample (N = 101 of individuals diagnosed with personality disorders. Using multilevel and unified structural equation modeling, between-person, within-person, and person-specific structures were estimated from 16 behaviors that are encompassed by the Internalizing and Externalizing spectra. At the between-person level (i.e., individual differences in average endorsement across days we found support for a two-factor Internalizing-Externalizing model, which exhibits significant associations with corresponding diagnostic spectra. At the within-person level (i.e., dynamic covariation among daily behavior pooled across individuals we found support for a more differentiated, four-factor, Negative Affect-Detachment-Hostility-Impulsivity structure. Finally, we demonstrate that the person-specific structures of associations between these four domains are highly idiosyncratic.

  6. Fabrication and properties of dual-level hierarchical structures mimicking gecko foot hairs.

    Science.gov (United States)

    Zhang, Peng; Liu, Shiyuan; Lv, Hao

    2013-02-01

    In nature, geckos have extraordinary adhesive capabilities. The multi-scale hierarchical structure of the gecko foot hairs, especially the high-aspect-ratio structure of its micro-scale seta and nano-scale spatulae is the critical factor of the gecko's ability to adopt and stick to any different surface with powerful adhesion force. In this paper, we present a simple and effective approach to fabricate dual-level hierarchical structures mimicking gecko foot hairs. Polydimethyl-siloxane (PDMS) hierarchical arrays were fabricated by demolding from a double stack mold that was composed of an SU-8 mold by thick film photolithography and a silicon mold by inductively coupled plasma (ICP) etching. Top pillars of the fabricated structures have 3 micom diameter and 18 microm in height, while base pillars have 25 microm diameter and 40 microm in height. The water droplet contact angle tests indicate that the hierarchical structures increase the hydrophobic property significantly compared with the single-level arrays and the unstructured polymers, exhibiting superhydrophobicity (154.2 degrees) like the Tokay gecko's (160.9 degrees). The shear force tests show that the top pillars make attachment through side contact with a value of about 0.25 N/cm2, and moreover, the hierarchical structures are demonstrated to be more suitable for contacting with rough surfaces.

  7. 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

    2012-08-28

    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 properties. We consider the combination of two distinct donors, where a central five-membered ring is fused on both sides by either a thiophene or a benzene ring, with 12 different acceptors linked to the donor either directly or through thienyl linkages. The interplay between the electron richness/deficiency of the subunits as well as the evolution of the frontier electronic levels of the isolated donors/acceptors plays a significant role in determining the electronic and optical properties of the copolymers. © 2012 American Chemical Society.

  8. Theoretical astrophysics an introduction

    CERN Document Server

    Bartelmann, Matthias

    2013-01-01

    A concise yet comprehensive introduction to the central theoretical concepts of modern astrophysics, presenting hydrodynamics, radiation, and stellar dynamics all in one textbook. Adopting a modular structure, the author illustrates a small number of fundamental physical methods and principles, which are sufficient to describe and understand a wide range of seemingly very diverse astrophysical phenomena and processes. For example, the formulae that define the macroscopic behavior of stellar systems are all derived in the same way from the microscopic distribution function. This function it

  9. CT anatomy of the mediastinal structures at the level of the manubriosternal angle.

    Science.gov (United States)

    Chukwuemeka, A; Currie, L; Ellis, H

    1997-01-01

    The mediastinal structures said to lie on a horizontal plane at the level of the manubriosternal joint (manubriosternal plane) in the cadaver include the bifurcation of the trachea, the concavity of the arch of the aorta, and the azygos vein as it arches over the right principal bronchus to enter the superior vena cava. We have reviewed CT scans of the thorax in 51 subjects to determine 1) whether these structures lie consistently at this level in the living thorax and 2) the vertebral level of this plane. We found that the bifurcation of the trachea lay at the plane in 41% of subjects, that the plane passed through the concavity of the arch of the aorta in 49% of subjects, and that, although there was notable individual variation, the manubriosternal plane passed through the upper part of the fifth thoracic vertebra in 53% of cases.

  10. 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...... in macroeconomics and finance. The model makes it possible to examine the time series and cross-sectional dynamics of variables allowing for a rich fractional cointegration analysis. A Monte Carlo simulation is conducted to examine the finite sample features of the suggested procedure. Findings indicate...

  11. Toward a Structural Model of Organizational-level Institutional Pluralism and Logic Interconnectedness

    DEFF Research Database (Denmark)

    Jancsary, Dennis; Meyer, Renate E; Höllerer, Markus A.

    2017-01-01

    In this article, we develop a structural model for studying how constellations of multiple institutional logics are instantiated at the organizational level. Conceptually, we complement an institutional logics perspective with structural interactionism and network theory and model a constellation...... as a nexus of organizational role identities and counterroles. The structure of such a nexus reveals degrees of differentiation and interconnectedness between logics as well as distinct interfaces. We validate and further develop our model through qualitative content analysis and semantic network analytical...... methods applied to the website of a large organization. Our study contributes to recent literature on institutional pluralism by further specifying the structural aspects of constellations of logics and different types of institutional pluralism (monolithic, fragmented, and modular). Specifically, we show...

  12. Simultaneous Speciation, Structure, and Equilibrium Constant Determination in the Ni2+-EDTA-CN-Ternary System via High-Resolution Laboratory X-ray Absorption Fine Structure Spectroscopy and Theoretical Calculations.

    Science.gov (United States)

    Bajnóczi, Éva G; Németh, Zoltán; Vankó, György

    2017-11-20

    Even quite simple chemical systems can involve many components and chemical states, and sometimes it can be very difficult to differentiate them by their hardly separable physical-chemical properties. The Ni II -EDTA-CN - (EDTA = ethylenediaminetetraacetic acid) ternary system is a good example for this problem where, in spite of its fairly simple components and numerous investigations, several molecular combinations can exist, all of them not having been identified unambiguously yet. In order to achieve a detailed understanding of the reaction steps and chemical equilibria, methods are required in which the structural transitions in the different reaction steps can be followed via element-selective complex spectral feature sets. With the help of our recently developed von Hámos type high-resolution laboratory X-ray absorption spectrometer, both the structural variations and stability constants of the forming complexes were determined from the same measurement series, proving that X-ray absorption spectroscopy can be considered as a multifaced, table-top tool in coordination chemistry. Furthermore, with the help of theoretical calculations, independent structural evidence was also given for the formation of the [NiEDTA(CN)] 3- mixed complex.

  13. Tuning Up an Electronic Structure of the Subphthalocyanine Derivatives toward Electron-Transfer Process in Noncovalent Complexes with C60 and C70 Fullerenes: Experimental and Theoretical Studies.

    Science.gov (United States)

    Rhoda, Hannah M; Kayser, Mathew P; Wang, Yefeng; Nazarenko, Alexander Y; Belosludov, Rodion V; Kiprof, Paul; Blank, David A; Nemykin, Victor N

    2016-10-03

    Noncovalent π-π interactions between chloroboron subphthalocyanine (1), 2,3-subnaphthalocyanine (3), 1,4,8,11,15,18-(hexathiophenyl)subphthalocyanine (4), or 4-tert-butylphenoxyboron subphthalocyanine (2) with C60 and C70 fullerenes were studied by UV-vis and steady-state fluorescence spectroscopy, as well as mass (APCI, ESI, and CSI) spectrometry. Mass spectrometry experiments were suggestive of relatively weak interaction energies between compounds 1-4 and fullerenes. The formation of a new weak charge-transfer band in the NIR region was observed in solution only for subphthalocyanine 4 when titrated with C60 and C70 fullerenes. Molecular structures of the subphthalocyanines 2 and 4 as well as cocrystallite of 4 with C60 fullerene (4···C60) were studied using X-ray crystallography. One of the C60 fullerenes in the crystal structure of 4···C60 was found in the concave region between two subphthalocyanine cores, while the other three fullerenes are aligned above individual isoindole fragments of the aromatic subphthalocyanine. The excited-state dynamics in noncovalent assemblies were studied by transient absorption spectroscopy. The time-resolved photophysics data suggest that only electron-rich subphthalocyanine 4 can facilitate an electron-transfer to C60 or C70 fullerenes, while no electron-transfer from the photoexcited receptors 1-3 to fullerenes was observed in UV-vis and transient spectroscopy experiments. DFT calculations using the CAM-B3LYP exchange-correlation functional and the 6-31+G(d) basis set allowed an estimation of interaction energies for the noncovalent 1:1 and 1:2 (fullerene:subphthalocyanine) complexes. Theoretical data suggest that the weak (∼3.5-10.5 kcal/mol) van der Waals-type interaction energies tend to increase with an increase of the electron density at the subphthalocyanine core with compound 4 being the best platform for noncovalent interactions with fullerenes. DFT calculations also indicate that 1:2 (fullerene

  14. Structural differences existing in bulk and nanoparticles of Y{sub 2}Sn{sub 2}O{sub 7}: Investigated by experimental and theoretical methods

    Energy Technology Data Exchange (ETDEWEB)

    Nigam, Sandeep, E-mail: snigam@barc.gov.in [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India); Sudarsan, V., E-mail: vsudar@barc.gov.in [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India); Majumder, C.; Vatsa, R.K. [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India)

    2013-04-15

    Present manuscript deals with the structural changes associated with transformation of bulk Y{sub 2}Sn{sub 2}O{sub 7} into nanoparticles of Y{sub 2}Sn{sub 2}O{sub 7}. Nanoparticles of Y{sub 2}Sn{sub 2}O{sub 7} both undoped and Eu{sup 3+} doped, were prepared at a relatively low temperature (700 °C) and investigated for their structural and luminescence properties and compared them with that of bulk Y{sub 2}Sn{sub 2}O{sub 7} sample prepared by the solid-state method at 1300 °C. Significant distortion in geometry and electron density distribution around Y{sup 3+}/Eu{sup 3+} ions in nanoparticles are confirmed from the Rietveld refinement of the powder X-ray diffraction patterns and theoretical calculations based on the density functional theory (DFT). The SnO{sub 6} octahedron in Y{sub 2}Sn{sub 2}O{sub 7} is more expanded in nanoparticles compared to bulk. Iso-surface density distribution reveals that while bulk sample shows typical ionic feature in Y/Eu--O bonds, nanoparticle sample shows sharing of electron density along bond axis pertaining to covalent character. These inferences are further supported by the doped Eu{sup 3+} luminescence and calculated Ω{sub 2} and Ω{sub 4} parameters. - Graphical abstract: YO{sub 8} scalenohedron present in bulk and nanoparticles of Y{sub 2}Sn{sub 2}O{sub 7}.Variation of the electron density around Y{sup 3+} ions in YO{sub 8} polyhedron is also shown in bulk and nanoparticles of Y{sub 2}Sn{sub 2}O{sub 7}. The difference in the extent of ionic/covalent nature of the Y--O bond is clearly seen the contour plot of electron density. Highlights: ► YO{sub 8} scalenohedron is axially and equatorially distorted in Y{sub 2}Sn{sub 2}O{sub 7} nanoparticles. ► Enlargement of SnO{sub 6} octahedron in nanoparticles of Y{sub 2}Sn{sub 2}O{sub 7} compared to bulk. ► Less symmetric charge distribution around Y{sup 3+} ions in Y{sub 2}Sn{sub 2}O{sub 7} nanoparticles.

  15. Impact of genetic structures on haploid genome-based quantification of genetically modified DNA: theoretical considerations, experimental data in MON 810 maize kernels (Zea mays L.) and some practical applications.

    Science.gov (United States)

    Zhang, David; Corlet, Aurélie; Fouilloux, Stephane

    2008-06-01

    Real-time Polymerase Chain Reaction (PCR) based assays are widely used to estimate the content of genetically modified (GM) materials in food, feed and seed. It has been known that the genetic structures of the analyte can significantly influence the GM content expressed by the haploid genome (HG) % estimated using real-time PCR assays; this kind of influence is also understood as the impact of biological factors. The influence was first simulated at theoretical level using maize as a model. We then experimentally assessed the impact of biological factors on quantitative results, analysing by quantitative real-time PCR six maize MON 810 hybrid kernels with different genetic structures: (1) hemizygous from transgenic male parent, (2) hemizygous from transgenic female parent and (3) homozygous at the transgenic locus. The results obtained in the present study showed clear influences of biological factors on GM DNA quantification: 1% of GM materials by weight (wt) for the three genetic structures contained 0.39, 0.55 and 1.0% of GM DNA by HG respectively, from quantitative real-time PCR analyses. The relationships between GM wt% and GM HG% can be empirically established as: (1) in the case of the presence of a single GM trait: GM HG% = GM wt% x (0.5 +/- 0.167Y), where Y is the endosperm DNA content (%) in the total DNA of a maize kernel, (2) in the case of the presence of multiple GM traits: GM HG% = N x GM wt% x (0.5 +/- 0.167Y), where N is the number of GM traits (stacked or not) present in an unknown sample. This finding can be used by stakeholders related to GMO for empirical prediction from one unit of expression to another in the monitoring of seed and grain production chains. Practical equations have also been suggested for haploid copy number calculations, using hemizygous GM materials for calibration curves.

  16. Lifetime measurements using two-step laser excitation for high-lying even-parity levels and improved theoretical oscillator strengths in Y ii

    Science.gov (United States)

    Palmeri, P.; Quinet, P.; Lundberg, H.; Engström, L.; Nilsson, H.; Hartman, H.

    2017-10-01

    We report new time-resolved laser-induced fluorescence lifetime measurements for 22 highly excited even-parity levels in singly ionized yttrium (Y ii). To populate these levels belonging to the configurations 4d6s, 5s6s 4d5d, 5p2, 4d7s and 4d6d, a two-step laser excitation technique was used. Our previous pseudo-relativistic Hartree-Fock model (Biémont et al. 2011) was improved by extending the configuration interaction up to n = 10 to reproduce the new experimental lifetimes. A set of semi-empirical oscillator strengths extended to transitions falling in the spectral range λλ194-3995 nm, depopulating these 22 even-parity levels in Y ii, is presented and compared to the values found in the Kurucz's data base (Kurucz 2011).

  17. Effect of nutrient level on phytoplankton community structure in different water bodies.

    Science.gov (United States)

    Zhu, Wei; Wan, Lei; Zhao, Lianfang

    2010-01-01

    Increasing levels of pollution within water bodies can cause eutrophication and an associated rapid growth in and reproduction of phytoplankton. Although most frequently occurring in bodies of water such as lakes and dams, in recent years an increasing number of river systems in China have suffered serious algal blooms. The community structure of phytoplankton may differ, however, dependent on the hydrodynamic conditions and nutrient levels within the water body. The field investigation results obtained from a stagnant river in Suzhou City and Taihu Lake, China, showed that in water with higher concentrations of nitrogen and phosphorus, Chlorophyta became the predominant species and in water with lower concentrations of nitrogen and phosphorus, Cyanobacteria became the predominant species. Growth experiments with competitive species, Microcystis aeruginosa Kütz and Scenedesmus quadricauda (Turp.), were conducted at three different nutrient levels. The biomass of algae in pure and mixed cultures was measured under conditions of different N/P ratios at oligotrophic, eutrophic and hypertrophic nutrient levels. The results indicated that the most suitable state for the growth and reproduction of M. aeruginosa and S. quadricauda were eutrophic conditions in both pure and mixed cultures. Under competition, however, the lower medium nutrient levels favoured M. aeruginosa, while the higher medium nutrient levels better suited S. quadricauda. Under similar hydrodynamic conditions, the community structure of phytoplankton in the water body was determined by the dominant species in competition for nutrients.

  18. Predicting protein folding pathways at the mesoscopic level based on native interactions between secondary structure elements

    Directory of Open Access Journals (Sweden)

    Sze Sing-Hoi

    2008-07-01

    Full Text Available Abstract Background Since experimental determination of protein folding pathways remains difficult, computational techniques are often used to simulate protein folding. Most current techniques to predict protein folding pathways are computationally intensive and are suitable only for small proteins. Results By assuming that the native structure of a protein is known and representing each intermediate conformation as a collection of fully folded structures in which each of them contains a set of interacting secondary structure elements, we show that it is possible to significantly reduce the conformation space while still being able to predict the most energetically favorable folding pathway of large proteins with hundreds of residues at the mesoscopic level, including the pig muscle phosphoglycerate kinase with 416 residues. The model is detailed enough to distinguish between different folding pathways of structurally very similar proteins, including the streptococcal protein G and the peptostreptococcal protein L. The model is also able to recognize the differences between the folding pathways of protein G and its two structurally similar variants NuG1 and NuG2, which are even harder to distinguish. We show that this strategy can produce accurate predictions on many other proteins with experimentally determined intermediate folding states. Conclusion Our technique is efficient enough to predict folding pathways for both large and small proteins at the mesoscopic level. Such a strategy is often the only feasible choice for large proteins. A software program implementing this strategy (SSFold is available at http://faculty.cs.tamu.edu/shsze/ssfold.

  19. A two-stage information-theoretic approach to modeling landscape-level attributes and maximum recruitment of chinook salmon in the Columbia River basin [electronic resource

    Science.gov (United States)

    William L. Thompson; Danny C. Lee

    2000-01-01

    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-...

  20. A two-stage information-theoretic approach to modeling landscape-level attributes and maximum recruitment of chinook salmon in the Columbia River basin

    Science.gov (United States)

    William L. Thompson; Danny C. Lee

    2002-01-01

    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-...

  1. The effect of leaf-level spatial variability in photosynthetic capacity on biochemical parameter estimates using the Farquhar model: a theoretical analysis.

    Science.gov (United States)

    Chen, Charles P; Zhu, Xin-Guang; Long, Stephen P

    2008-10-01

    Application of the widely used Farquhar model of photosynthesis in interpretation of gas exchange data assumes that photosynthetic properties are homogeneous throughout the leaf. Previous studies showed that heterogeneity in stomatal conductance (g(s)) across a leaf could affect the shape of the measured leaf photosynthetic CO(2) uptake rate (A) versus intercellular CO(2) concentration (C(i)) response curve and, in turn, estimation of the critical biochemical parameters of this model. These are the maximum rates of carboxylation (V(c,max)), whole-chain electron transport (J(max)), and triose-P utilization (V(TPU)). The effects of spatial variation in V(c,max,) J(max), and V(TPU) on estimation of leaf averages of these parameters from A-C(i) curves measured on a whole leaf have not been investigated. A mathematical model incorporating defined degrees of spatial variability in V(c,max) and J(max) was constructed. One hundred and ten theoretical leaves were simulated, each with the same average V(c,max) and J(max), but different coefficients of variation of the mean (CV(VJ)) and varying correlation between V(c,max) and J(max) (Omega). Additionally, the interaction of variation in V(c,max) and J(max) with heterogeneity in V(TPU), g(s), and light gradients within the leaf was also investigated. Transition from V(c,max)- to J(max)-limited photosynthesis in the A-C(i) curve was smooth in the most heterogeneous leaves, in contrast to a distinct inflection in the absence of heterogeneity. Spatial variability had little effect on the accuracy of estimation of V(c,max) and J(max) from A-C(i) curves when the two varied in concert (Omega = 1.0), but resulted in underestimation of both parameters when they varied independently (up to 12.5% in V(c,max) and 17.7% in J(max) at CV(VJ) = 50%; Omega = 0.3). Heterogeneity in V(TPU) also significantly affected parameter estimates, but effects of heterogeneity in g(s) or light gradients were comparatively small. If V(c,max) and J

  2. Theoretical principles and methods of lingvopersonology

    Directory of Open Access Journals (Sweden)

    Danylyuk Illya

    2016-08-01

    Full Text Available Background: The relevance of our research, above all, is theoretically motivated by the development of extraordinary scientific and practical interest in the possibilities of language processing of huge amount of data generated by people in everyday professional and personal life in the electronic forms of communication (e-mail, sms, voice, audio and video blogs, social networks, etc.. Purpose: The purpose of the article is to study and summarize theoretical principles of lingvopersonology to implement fundamental research: modeling specific linguistic identity by means of modern information technology. Results: Lingvopersonology developed some great theoretical foundations, its methods, tools, and significant achievements let us predict that the newest promising trend is a linguistic identity modeling by means of information technology, including language. We see three aspects of the modeling: 1 modeling the semantic level of linguistic identity – by means of the use of corpus linguistics; 2 sound level formal modeling of linguistic identity – with the help of speech synthesis; 3 formal graphic level modeling of linguistic identity – with the help of image synthesis (handwriting. Discussion: The project "Communicative-pragmatic, discourse, and grammatical lingvopersonology: structuring linguistic identity and computer modeling", which is implementing by the Department of General and Applied Linguistics and Slavonic philology, selected a task to model Yuriy Shevelyov (Sherekh’ language identity. A text corpus and audio corpus are being built, some samples of scientist’s handwriting are collected.

  3. Classification of Region’s Municipalities by Structure and Level of Incomes and Consumer Spending

    Directory of Open Access Journals (Sweden)

    Vladislav Yakovlevich Fokin

    2015-11-01

    Full Text Available The paper presents a classification of region’s municipalities that differ according to two criteria – the structure and level of incomes, and the level of consumer spending. The author investigated the combination of income sources (wages, pensions and unemployment benefits that form in the aggregate the amount of disposable money income of the people who live in the administrative-territorial units of Perm Krai. The author also analyzed the influence of people’s incomes on retail trade turnover in the region’s municipalities. The data were collected, grouped and analyzed; they show that the level of people’s income in large and medium cities, which are industrial centers, exceeds considerably the values of these indicators registered in rural municipalities, single-industry settlements and depressed areas. The reason for this lies in low wages of working population, a large proportion of retirees and the unemployed in the rural areas, single-industry settlements and depressed areas. The article defines nine types of territorial entities in the region that differ in level and structure of income and consumer spending in the municipalities. The author concludes that the territorial differentiation of municipal formations influences the formation of stratified population groups distinguished by the level of income and consumption. The solution to this problem requires joint efforts by the regional administration and municipal authorities to develop management actions with regard to specific features of each municipality

  4. Mapping topographic structure in white matter pathways with level set trees.

    Directory of Open Access Journals (Sweden)

    Brian P Kent

    Full Text Available Fiber tractography on diffusion imaging data offers rich potential for describing white matter pathways in the human brain, but characterizing the spatial organization in these large and complex data sets remains a challenge. We show that level set trees--which provide a concise representation of the hierarchical mode structure of probability density functions--offer a statistically-principled framework for visualizing and analyzing topography in fiber streamlines. Using diffusion spectrum imaging data collected on neurologically healthy controls (N = 30, we mapped white matter pathways from the cortex into the striatum using a deterministic tractography algorithm that estimates fiber bundles as dimensionless streamlines. Level set trees were used for interactive exploration of patterns in the endpoint distributions of the mapped fiber pathways and an efficient segmentation of the pathways that had empirical accuracy comparable to standard nonparametric clustering techniques. We show that level set trees can also be generalized to model pseudo-density functions in order to analyze a broader array of data types, including entire fiber streamlines. Finally, resampling methods show the reliability of the level set tree as a descriptive measure of topographic structure, illustrating its potential as a statistical descriptor in brain imaging analysis. These results highlight the broad applicability of level set trees for visualizing and analyzing high-dimensional data like fiber tractography output.

  5. Analysis of factors affecting satisfaction level on problem based learning approach using structural equation modeling

    Science.gov (United States)

    Hussain, Nur Farahin Mee; Zahid, Zalina

    2014-12-01

    Nowadays, in the job market demand, graduates are expected not only to have higher performance in academic but they must also be excellent in soft skill. Problem-Based Learning (PBL) has a number of distinct advantages as a learning method as it can deliver graduates that will be highly prized by industry. This study attempts to determine the satisfaction level of engineering students on the PBL Approach and to evaluate their determinant factors. The Structural Equation Modeling (SEM) was used to investigate how the factors of Good Teaching Scale, Clear Goals, Student Assessment and Levels of Workload affected the student satisfaction towards PBL approach.

  6. Theoretical studies of the local structure and electron paramagnetic resonance parameters for tetragonal VO{sup 2+} in C{sub 6}H{sub 7}KO{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Ping [Chongqing Jiaotong Univ. (China). School of Science; Li, Ling [Sichuan University of Arts and Science, Dazhou (China). Dept. of Maths and Finance-Economics

    2015-07-01

    The optical spectra, electron paramagnetic resonance parameters (i.e., the spin Hamiltonian parameters, including paramagnetic g factors and the hyperfine structure constants A{sub i}) and the local distortion structure for the tetragonal VO{sup 2+} in C{sub 6}H{sub 7}KO{sub 7} are theoretically studied based on the crystal-field theory and three-order perturbation formulas of a 3d{sup 1} centre in tetragonal site. The magnitude of orbital reduction factor, core polarisation constant κ, and local structure parameters are obtained by fitting the calculated optical spectra and electron paramagnetic resonance parameters to the experimental values. The theoretical results are in reasonable agreement with the experimental values.

  7. Differences in the Level and Structure of Household Indebtedness in the EU Countries

    Directory of Open Access Journals (Sweden)

    Paulina Anioła

    2012-03-01

    Full Text Available The article presents the outcomes of dynamic, cross-section analysis of the differences in the level and structure of household indebtedness in EU countries and the range of problems with debt service between 2005 and 2009. Statistical data from of the EU Commission, obtained in the periodic research of people’s incomes and living conditions (EU-SILC and the ECRI - European Credit Research Institute, was used in the research, as well as the method of multi-dimensional analysis (cluster analysis and k-means method, enabling to classify EU households according to the features of their indebtedness. Moreover, in order to define the quantitative relationships between the level and structure of households’ indebtedness and the frequency of repayment problems, tools such as correlation analysis and stepwise regression, enabling the description of its strength and direction of influence of selected variables on repayment problems.

  8. The effect of salinity levels on the structure of zooplankton communities

    Directory of Open Access Journals (Sweden)

    Paturej Ewa

    2015-01-01

    Full Text Available The objective of this study was to determine the qualitative and quantitative structure of zooplankton communities in the Vistula Lagoon and to establish whether zooplankton abundance and biodiversity are affected by salinity levels. Samples for biological analyses were collected in the summer (June-September of 2007-2011 at eleven sampling sites. Statistical analysis revealed a significant correlation between salinity levels and the number of species (r= -0.2020, abundance (r= 0.1967 and biomass (r= 0.3139 of zooplankton. No significant correlations were found between salinity and the biodiversity of zooplankton. The results of the study suggest that salinity affects the abundance and structure, but not the diversity of zooplankton communities in the Vistula Lagoon.

  9. Structural and regulatory diversity shape HLA-C protein expression levels

    Science.gov (United States)

    Kaur, Gurman; Gras, Stephanie; Mobbs, Jesse I.; Vivian, Julian P.; Cortes, Adrian; Barber, Thomas; Kuttikkatte, Subita Balaram; Jensen, Lise Torp; Attfield, Kathrine E.; Dendrou, Calliope A.; Carrington, Mary; McVean, Gil; Purcell, Anthony W.; Rossjohn, Jamie; Fugger, Lars

    2017-01-01

    Expression of HLA-C varies widely across individuals in an allele-specific manner. This variation in expression can influence efficacy of the immune response, as shown for infectious and autoimmune diseases. MicroRNA binding partially influences differential HLA-C expression, but the additional contributing factors have remained undetermined. Here we use functional and structural analyses to demonstrate that HLA-C expression is modulated not just at the RNA level, but also at the protein level. Specifically, we show that variation in exons 2 and 3, which encode the α1/α2 domains, drives differential expression of HLA-C allomorphs at the cell surface by influencing the structure of the peptide-binding cleft and the diversity of peptides bound by the HLA-C molecules. Together with a phylogenetic analysis, these results highlight the diversity and long-term balancing selection of regulatory factors that modulate HLA-C expression. PMID:28649982

  10. Changes in the level and structure of household expenditures reflect social changes in the rural areas

    Directory of Open Access Journals (Sweden)

    Barbara Chmielewska

    2013-06-01

    Full Text Available Development of rural infrastructure mean for rural residents new opportunities to meet the needs. The use of these options resulted in a change of the level and structure of their expenditure. The more widely benefited from infrastructure facilities and private transport. More attention was paid to the comfort of life. More and more homes were modernized and-equipped with a water supply and heating. Increased participation in culture, leisure and recreation.

  11. The Assessment of Undergraduate Medical Students’ Satisfaction Levels With the Objective Structured Clinical Examination

    OpenAIRE

    Khosravi Khorashad, Ahmad; Salari, Somayyeh; Baharvahdat, Humain; Hejazi, Sepideh; Lari, Shiva M; Salari, Maasoomeh; Mazloomi, Maryam; Shahrzad M.Lari

    2014-01-01

    Background: The objective structured clinical examination (OSCE) has been introduced as an efficient method for the assessment of medical students. Objectives: The aim of the present study was to determine the satisfaction level of undergraduate medical students of internal medicine department with the OSCE. Materials and Methods: This was a descriptive cross-sectional study, performed on all available undergraduate students at the end of their internal medicine training period in Mashhad Uni...

  12. The levels of fruit organization in Celastraceae and structural diversity of pirenariums in Cassinoideae

    Directory of Open Access Journals (Sweden)

    Ivan A. Savinov

    2012-03-01

    Full Text Available The levels of fruit organization are determined for the Celastraceae family on the basis of fruit morphology and anatomical study of pericarp (114 species from 45 genera. Analysis of their correlation with basal and derivative lineages according to the last molecular data is conducted and reconstruction of initial stages of the family phylogeny is presented. Special focus to structural diversity of pirenarium in Cassinoideae subfamily is spared.

  13. Studies of G-quadruplex DNA structures at the single molecule level

    DEFF Research Database (Denmark)

    Kragh, Sofie Louise

    2015-01-01

    Folding of G-quaduplex structures adopted by the human telomeric repeat is here studied by single molecule FRET microscopy. This method allows for the investigation of G-quadruplex structures and their conformational dynamic. Telomeres are located at the ends of our chromosomes and end in a single...... range. FRET spectroscopy can be performed on an ensemble of molecules, or on the single molecule level. In single molecule FRET experiments it is possible to follow the behaviour in time for each molecule independently, allowing insight into both dynamically and statistically heterogeneous molecular...... populations and thus providing more information than traditional ensemble experiments. Using single molecule FRET microscopy different aspects of G-quadruplex folding were investigated. We have obtained direct insight into G-quadruplex structural polymorphism both in K+ and Na+ solutions. Polymorphism have...

  14. Collisional excitation of CH2 rotational/fine-structure levels by helium

    Science.gov (United States)

    Dagdigian, P. J.; Lique, F.

    2018-02-01

    Accurate determination of the abundance of CH2 in interstellar media relies on both radiative and collisional rate coefficients. We investigate here the rotational/fine-structure excitation of CH2 induced by collisions with He. We employ a recoupling technique to generate fine-structure-resolved cross-sections and rate coefficients from close coupling spin-free scattering calculations. The calculations are based on a recent, high-accuracy CH2-He potential energy surface computed at the coupled clusters level of theory. The collisional cross-section calculations are performed for all fine-structure transitions among the first 22 and 24 energy levels of ortho- and para-CH2, respectively, and for temperatures up to 300 K. As a first application, we simulate the excitation of CH2 in typical molecular clouds. The excitation temperatures of the CH2 lines are found to be small at typical densities of molecular clouds, showing that the non-local thermodynamic equilibrium approach has to be used to analyse interstellar spectra. We also found that the fine-structure lines connected with the 404 - 313 and 505 - 414 rotational transitions show possible maser emissions so that they can be easily seen in emission. These calculations show that CH2 may have to be detected mainly through absorption spectra.

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

    Directory of Open Access Journals (Sweden)

    Anna-Lena Rostvall

    2005-12-01

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

  16. Theoretical perspective on structural, electronic and magnetic properties of 3d metal tetraoxide clusters embedded into single and di-vacancy graphene

    Energy Technology Data Exchange (ETDEWEB)

    Rafique, Muhammad [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China); Mehran University of Engineering and Technology, S.Z.A.B, Campus Khairpur Mir' s, Sindh (Pakistan); Shuai, Yong, E-mail: shuaiyong@hit.edu.cn [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China); Tan, He-Ping; Muhammad, Hassan [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China)

    2017-06-30

    Highlights: • First-principles calculations are performed for TMO{sub 4} cluster-doped SV and DV monolayer graphene structures. • Ferromagnetism coupling behavior between TM atoms and neighboring C and O atoms was observed for all structural models. • The direction of charge transfer is always from graphene layer to TMO{sub 4} clusters. • CrO{sub 4} and MnO{sub 4} doped SV graphene systems display dilute magnetic semiconductor (DMS) behavior in their spin down channel. • CoO{sub 4}, CrO{sub 4}, FeO{sub 4} and MnO{sub 4} doped DV graphene systems exhibit DMS behavior in their spin up channel. - Abstract: Structural, electronic and magnetic properties of 3d transition metal tetraoxide TMO{sub 4} superhalogen clusters doped single vacancy (SV) and divacancy (DV) monolayer graphene have been studied using first-principles calculations. We found that in both cases of TMO{sub 4} cluster substitution, all the impurity atoms are tightly bonded with graphene, having significant formation energy and large charge transfer occurs from graphene to TMO{sub 4} clusters. CrO{sub 4} and MnO{sub 4} substituted SV graphene structures exhibit dilute magnetic semiconductor behavior in their spin down channel with 2.15 μ{sub B} and 3.51 μ{sub B} magnetic moment, respectively. However, CoO{sub 4}, FeO{sub 4}, TiO{sub 4} and NiO{sub 4} substitution into SV graphene, leads to Fermi level shifting to conduction band, thereby causing the Dirac cone to move into valence band and a band gap appears at high symmetric K-point. Interestingly, CoO{sub 4}, CrO{sub 4}, FeO{sub 4} and MnO{sub 4} substituted DV graphene structures exhibit dilute magnetic semiconductor behavior in their spin up channel with 1.74 μ{sub B}, 3.27 μ{sub B}, 3.09 μ{sub B} and 1.99 μ{sub B} magnetic moment, respectively. Detailed analysis of density of states (DOS) plots show that d orbitals of 3d TM atoms should be responsible for inducing magnetic moments in graphene. We believe that our results are

  17. Individual- and Structural-Level Risk Factors for Suicide Attempts Among Transgender Adults.

    Science.gov (United States)

    Perez-Brumer, Amaya; Hatzenbuehler, Mark L; Oldenburg, Catherine E; Bockting, Walter

    2015-01-01

    This study assessed individual (ie, internalized transphobia) and structural forms of stigma as risk factors for suicide attempts among transgender adults. Internalized transphobia was assessed through a 26-item scale including four dimensions: pride, passing, alienation, and shame. State-level structural stigma was operationalized as a composite index, including density of same-sex couples; proportion of Gay-Straight Alliances per public high school; 5 policies related to sexual orientation discrimination; and aggregated public opinion toward homosexuality. Multivariable logistic generalized estimating equation models assessed associations of interest among an online sample of transgender adults (N = 1,229) representing 48 states and the District of Columbia. Lower levels of structural stigma were associated with fewer lifetime suicide attempts (AOR 0.96, 95% CI 0.92-0.997), and a higher score on the internalized transphobia scale was associated with greater lifetime suicide attempts (AOR 1.18, 95% CI 1.04-1.33). Addressing stigma at multiple levels is necessary to reduce the vulnerability of suicide attempts among transgender adults.

  18. The Isochores as a Fundamental Level of Genome Structure and Organization: A General Overview.

    Science.gov (United States)

    Costantini, Maria; Musto, Héctor

    2017-03-01

    The recent availability of a number of fully sequenced genomes (including marine organisms) allowed to map very precisely the isochores, based on DNA sequences, confirming the results obtained before genome sequencing by the ultracentrifugation in CsCl. In fact, the analytical profile of human DNA showed that the vertebrate genome is a mosaic of isochores, typically megabase-size DNA segments that belong to a small number of families characterized by different GC levels. In this review, we will concentrate on some general genome features regarding the compositional organization from different organisms and their evolution, ranging from vertebrates to invertebrates until unicellular organisms. Since isochores are tightly linked to biological properties such as gene density, replication timing, and recombination, the new level of detail provided by the isochore map helped the understanding of genome structure, function, and evolution. All the findings reported here confirm the idea that the isochores can be considered as a "fundamental level of genome structure and organization." We stress that we do not discuss in this review the origin of isochores, which is still a matter of controversy, but we focus on well established structural and physiological aspects.

  19. Theoretical studies on the structure and detonation properties of amino-, methyl-, and nitro-substituted 3,4,5-trinitro-1H-pyrazoles

    Energy Technology Data Exchange (ETDEWEB)

    Ravi, P., E-mail: rpiitb@hotmail.com [Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Hyderabad 500046 (India); Gore, G.M.; Venkatesan, V. [High Energy Materials Research Laboratory (HEMRL), Pune 4110 021 (India); Tewari, Surya P. [Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Hyderabad 500046 (India); Sikder, A.K., E-mail: ak_sikder@yahoo.com [High Energy Materials Research Laboratory (HEMRL), Pune 4110 021 (India)

    2010-11-15

    In this study, 3,4,5-trinitro-1H-pyrazole (R20), 3,4,5-trinitro-1H-pyrazol-1-amine (R21), 1-methyl-3,4,5-trinitro-1H-pyrazole (R22), and 1,3,4,5-tetranitro-1H-pyrazole (R23) have been considered as potential candidates for high-energy density materials by quantum chemical treatment. The geometric and electronic structures, band gap, thermodynamic properties, crystal density and detonation properties were studied using density functional theory at the B3LYP/aug-cc-pVDZ level. The calculated energy of explosion, density, and detonation performance of model compounds are comparable to 1,3,5-trinitro-1,3,5-triazinane (RDX), and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). Atoms-in-molecules (AIM) analyses have also been carried to understand the nature of intramolecular interactions and the strength of trigger bonds.

  20. A theoretical study on the electronic structures and photophysical properties of phosphorescent Iridium(iii) complexes with -CH3/H and t-Bu substituents.

    Science.gov (United States)

    Si, Yanling; Qu, Nan; Cui, Liying; Gao, Bo; Wu, Zhijian

    2016-08-02

    The electronic structures and photophysical properties of the recently reported Ir(iii) cyclometallated complexes containing the 2-(1-phenoxy-4-phenyl)-5-methylpyridine ligand (1) were studied via density functional theory and time-dependent density functional theory calculations. To improve the performance and establish the structural-photophysical property relationships, a series of Ir(iii) complexes 2-6 with -CH3/H and t-Bu substituents have been designed according to the experimental complex 1. The calculated results demonstrate that the different substituted ligands not only modify the absorption and emission bands, but also enhance the phosphorescent quantum efficiency. The t-Bu substituent increases the energy levels of the LUMO for complexes 4, 5 and 6 and broadens the HOMO-LUMO energy gaps. When compared with 1, the emission wavelengths for 3 and 6 are red-shifted considerably, while they are slightly blue-shifted for 4 and 5. In particular, the -CH3 and t-Bu substituents in 2, 4 and 5 lead to a relatively high quantum yield. Therefore, the designed complexes 2, 4 and 5 with -CH3/t-Bu substituents are expected to be promising phosphorescence emitters with high quantum efficiency.

  1. Theoretical Frontiers in Black Holes and Cosmology School

    CERN Document Server

    Orazi, Emanuele

    2016-01-01

    These lecture notes are dedicated to the most recent theoretical applications of Black Hole solutions in high-energy physics. The main motivation of this volume is to present the latest black hole backgrounds that are relevant for gauge/gravity correspondence. Leading scientists in the field explain effective techniques for finding singular and cosmological solutions embedded in gauged supergravity, shedding light on underlying properties and symmetries. Starting from a basic level, the mathematical structures underlying black holes and cosmologies are revealed, helping the reader grasp the connection between theoretical approaches and physical observations with insights into possible future developments from both a theoretical and experimental point of view. The topics covered in this volume are based on lectures delivered during the “Theoretical Frontiers in Black Holes and Cosmology” school, held in Natal in June 2015.

  2. Classification of European Union countries according to a household debt level and structure

    Directory of Open Access Journals (Sweden)

    Zbigniew Gołaś

    2011-01-01

    Full Text Available In the article were shown the results of cross-sectional and dynamic analysis of diversification of the level and structure of household debt and the problems with its repayment in the EU countries over the period 2005-2009. In the article the multidimen-sional methods of data analysis (cluster analysis – k-means method which enabled to classify the households in the EU according to the characteristics that were used describe its debt. Moreover, in order to determine the quantitative relationships between the level of household debt, and between the frequency of occurring the problem with debt repayment, the tools of correlation and regression analysis were used. In the article were shown the results of cross-sectional and dynamic analysis of diversification of the level and structure of household debt and the problems with its repayment in the EU countries over the period 2005-2009. In the article the multidimen-sional methods of data analysis (cluster analysis – k-means method which enabled to classify the households in the EU according to the characteristics that were used describe its debt. Moreover, in order to determine the quantitative relationships between the level of household debt, and between the frequency of occurring the problem with debt repayment, the tools of correlation and regression analysis were used.

  3. The effect of structural empowerment and perceived organizational support on middle level nurse managers' role satisfaction.

    Science.gov (United States)

    Patrick, Allison; Laschinger, Heather K Spence

    2006-01-01

    The restructuring of Canadian health care organizations during the past decade has reduced the visibility of nursing leadership. This has resulted in job conditions that have disempowered nurse managers and influenced their ability to create positive work environments, mentor potential nurse leaders, and gain satisfaction in the leadership role. These conditions threaten the retention of a cadre of high quality nurse leaders in today's chaotic health care setting. The purpose of this study was to examine the relationship between structural empowerment and perceived organizational support and the effect of these factors on the role satisfaction of middle level nurse managers. A secondary analysis was conducted as part of a larger study of 126 middle level nurse managers working in Canadian acute care hospitals, randomly selected from the Ontario provincial registry. Eighty-four nurse managers responded to a questionnaire mailed to their home addresses. Structural empowerment was positively associated with middle level nurse managers' perceived organizational support. The combination of empowerment and perceptions of organizational support were significant predictors of middle level nurse managers' role satisfaction. The findings support R.M. Kanter's (1977, 1993; Men and Women of the Corporation. Basic Books, New York) contention that empowering work conditions have an impact on employees' feelings of support and sense of accomplishment at work. Positive perceptions of organizational support may play an important role in retaining current middle managers, and possibly attracting future leaders to management positions.

  4. Advanced Spaceborne Thermal Emission and Reflection Radiometer Level 1 Precision Terrain Corrected Registered At-Sensor Radiance (AST_L1T) Product, algorithm theoretical basis document

    Science.gov (United States)

    Meyer, David; Siemonsma, Dawn; Brooks, Barbara; Johnson, Lowell

    2015-09-15

    This document provides an overview of the Advanced Spaceborne Thermal Emission and Reflection Radiometer (ASTER) supplemental algorithms in conjunction with the reuse of Landsat geometric algorithms modified by the National Aeronautics and Space Administration (NASA Land Processes Distributed Active Archive Center (LP DAAC) to create an ASTER Level 1 Precision Terrain Corrected Registered At-Sensor Radiance (AST_L1T) product. Implementation of these algorithms occurs within the AST_L1T product generation executable (PGE) as part of the open source Simple, Scalable, Script-based Science Processor for Missions (S4PM) processing software subsystem. The AST_L1T algorithms include the following: Generation of the AST_L1A input product via supplemental algorithms

  5. Connecting Interface Structure to Energy Level Alignment at Aqueous Semiconductor Interfaces

    Science.gov (United States)

    Hybertsen, Mark

    Understanding structure-function relationships at aqueous semiconductor interfaces presents fundamental challenges, including the discovery of the key interface structure motifs themselves. Important examples include the alignment of electrochemical redox levels with the semiconductor band edges and the identification of catalytic active sites. We have developed a multistep approach, initially demonstrated for GaN, ZnO and their alloys, motivated by measured high efficiency for photocatalytic water oxidation. The interface structure is simulated using ab initio molecular dynamics (AIMD). The calculated, average interface dipole is combined with the GW approach from many-body perturbation theory to calculate the energy level alignment between the semiconductor band edges and the centroid of the occupied 1b1 energy level of water and thus, the electrochemical levels. Cluster models are used to study reaction pathways. The emergent interface motif is the full (GaN) or partial (ZnO) dissociated interface water layer. Here I will focus on the aqueous interfaces to the stable TiO2 anatase (101) and rutile (110) facets. The AIMD calculations reveal interface water dissociation and reassociation processes through distinct pathways: one direct at the interface and the other via a spectator water molecule from the hydration layer. Comparisons between the two interfaces shows that the energy landscape for these pathways depends on the local hydrogen bonding patterns and the interplay with the interface template. Combined results from different initial conditions and AIMD temperatures demonstrate a partially dissociated interface water layer in both cases. Specifically for rutile, structure and the GW-based analysis of the interface energy level alignment agree with experiment. Finally, hole localization at different interface structure motifs will be discussed. Work performed in collaboration with J. Lyons, N. Kharche, M. Ertem and J. Muckerman, done in part at the CFN, which

  6. Social Security: Theoretical Aspects

    Directory of Open Access Journals (Sweden)

    O. I. Kashnik

    2013-01-01

    Full Text Available The paper looks at the phenomena of security and social security from the philosophical, sociological and psychological perspective. The undertaken analysis of domestic and foreign scientific materials demonstrates the need for interdisciplinary studies, including pedagogy and education, aimed at developing the guidelines for protecting the social system from destruction. The paper defines the indicators, security level indices and their assessment methods singled out from the analytical reports and security studies by the leading Russian sociological centers and international expert organizations, including the United Nations.The research is aimed at finding out the adequate models of personal and social security control systems at various social levels. The theoretical concepts can be applied by the teachers of the Bases of Life Safety course, the managers and researches developing the assessment criteria and security indices of educational environment evaluation, as well as the methods of diagnostics and expertise of educational establishments from the security standpoint. 

  7. Socio-cultural influences on the behaviour of South Asian women with diabetes in pregnancy: qualitative study using a multi-level theoretical approach.

    Science.gov (United States)

    Greenhalgh, Trisha; Clinch, Megan; Afsar, Nur; Choudhury, Yasmin; Sudra, Rita; Campbell-Richards, Desirée; Claydon, Anne; Hitman, Graham A; Hanson, Philippa; Finer, Sarah

    2015-05-21

    Diabetes in pregnancy is common in South Asians, especially those from low-income backgrounds, and leads to short-term morbidity and longer-term metabolic programming in mother and offspring. We sought to understand the multiple influences on behaviour (hence risks to metabolic health) of South Asian mothers and their unborn child, theorise how these influences interact and build over time, and inform the design of culturally congruent, multi-level interventions. Our sample for this qualitative study was 45 women of Bangladeshi, Indian, Sri Lankan, or Pakistani origin aged 21-45 years with a history of diabetes in pregnancy, recruited from diabetes and antenatal services in two deprived London boroughs. Overall, 17 women shared their experiences of diabetes, pregnancy, and health services in group discussions and 28 women gave individual narrative interviews, facilitated by multilingual researchers, audiotaped, translated, and transcribed. Data were analysed using the constant comparative method, drawing on sociological and narrative theories. Key storylines (over-arching narratives) recurred across all ethnic groups studied. Short-term storylines depicted the experience of diabetic pregnancy as stressful, difficult to control, and associated with negative symptoms, especially tiredness. Taking exercise and restricting diet often worsened these symptoms and conflicted with advice from relatives and peers. Many women believed that exercise in pregnancy would damage the fetus and drain the mother's strength, and that eating would be strength-giving for mother and fetus. These short-term storylines were nested within medium-term storylines about family life, especially the cultural, practical, and material constraints of the traditional South Asian wife and mother role and past experiences of illness and healthcare, and within longer-term storylines about genetic, cultural, and material heritage - including migration, acculturation, and family memories of food

  8. Rethinking Theoretical Approaches to Stigma

    Science.gov (United States)

    Martin, Jack K; Lang, Annie; Olafsdottir, Sigrun

    2008-01-01

    A resurgence of research and policy efforts on stigma both facilitates and forces a reconsideration of the levels and types of factors that shape reactions to persons with conditions that engender prejudice and discrimination. Focusing on the case of mental illness but drawing from theories and studies of stigma across the social sciences, we propose a framework that brings together theoretical insights from micro, meso and macro level research: Framework Integrating Normative Influences on Stigma (FINIS) starts with Goffman’s notion that understanding stigma requires a language of social relationships, but acknowledges that individuals do not come to social interaction devoid of affect and motivation. Further, all social interactions take place in a context in which organizations, media and larger cultures structure normative expectations which create the possibility of marking “difference”. Labelling theory, social network theory, the limited capacity model of media influence, the social psychology of prejudice and discrimination, and theories of the welfare state all contribute to an understanding of the complex web of expectations shaping stigma. FINIS offers the potential to build a broad-based scientific foundation based on understanding the effects of stigma on the lives of persons with mental illness, the resources devoted to the organizations and families who care for them, and policies and programs designed to combat stigma. We end by discussing the clear implications this framework holds for stigma reduction, even in the face of conflicting results. PMID:18436358

  9. The effects of neuron morphology on graph theoretic measures of network connectivity: The analysis of a two-level statistical model

    Directory of Open Access Journals (Sweden)

    Jugoslava eAcimovic

    2015-06-01

    Full Text Available We developed a two-level statistical model that addresses the question of how properties of neurite morphology shape the large-scale network connectivity. We adopted a low-dimensional statistical description of neurites. From the neurite model description we derived the expected number of synapses, node degree, and the effective radius, the maximal distance between two neurons expected to form at least one synapse. We related these quantities to the network connectivity described using standard measures from graph theory, such as motif counts, clustering coefficient, minimal path length, and small-world coefficient. These measures are used in a neuroscience context to study phenomena from synaptic connectivity in the small neuronal networks to large scale functional connectivity in the cortex. For these measures we provide analytical solutions that clearly relate different model properties. Neurites that sparsely cover space lead to a small effective radius. If the effective radius is small compared to the overall neuron size the obtained networks share similarities with the uniform random networks as each neuron connects to a small number of distant neurons. Large neurites with densely packed branches lead to a large effective radius. If this effective radius is large compared to the neuron size, the obtained networks have many local connections. In between these extremes, the networks maximize the variability of connection repertoires. The presented approach connects the properties of neuron morphology with large scale network properties without requiring heavy simulations with many model parameters. The two-steps procedure provides an easier interpretation of the role of each modeled parameter. The model is flexible and each of its components can be further expanded. We identified a range of model parameters that maximizes variability in network connectivity, the property that might affect network capacity to exhibit different dynamical

  10. Level lifetimes and the nuclear structure of 134,136Xe from inelastic neutron scattering

    Science.gov (United States)

    Peters, E. E.; Chakraborty, A.; Crider, B. P.; Ross, T. J.; Ashley, S. F.; Elhami, E.; Kumar, A.; Liu, S. H.; McEllistrem, M. T.; Mukhopadhyay, S.; Orce, J. N.; Prados-Estévez, F. M.; Yates, S. W.; Hicks, S. F.

    2017-09-01

    The level structures of 134,136Xe were studied with the inelastic neutron scattering reaction followed by γ-ray detection. Highly enriched solid XeF2 samples were used in the measurements. A number of level lifetimes were determined for the first time with the Doppler-shift attenuation method, and the low-lying excited states were characterized from this new spectroscopic information. In 134Xe, the third excited state, a tentative 0+ level, was verified. The 3- octupole phonon has been confirmed, and the complete negative-parity multiplet resulting from the ν (1h11 / 2 2d3 / 2) configuration has been tentatively identified for the first time in the N = 80 isotones. In 136Xe, a nucleus with a closed N = 82 neutron shell, several spins and parities of the states below 3 MeV in excitation energy have been firmly assigned for the first time, or have been re-assigned. New insights into the structures of these nuclei will be discussed. This material is based upon work supported by the U.S. National Science Foundation under Grant No. PHY-1606890.

  11. Level of physical exercises’ mastering in structure of 11-13 yrs age boys’ motor fitness

    Directory of Open Access Journals (Sweden)

    O.V. Ivashchenko

    2017-09-01

    Full Text Available Purpose: to find the place of physical exercises’ mastering level in structure of 11-13 yrs age boys’ motor fitness. Material: in the research 11 yrs age boys (n=58, 12 (n=76 and 13 years age (n=93 participated. Testing program included well-known tests: “Forward roll”, “Backward roll”, “Vault”, ”Climbing rope (three attempts”, “Bridge”, “Stance on shoulder blades”. Results: By indicators of physical condition 11-13 yrs age boys statistically confidently differ one from another (р<0,001. Level of mastering of gymnastic exercises “Backward roll”, “Vault”, ”Climbing rope (three attempts”, “Bridge”, “Stance on shoulder blades” with age statistically confidently increases (р<0,001. Conclusions: In factorial structure of motor fitness, level of physical exercises’ mastering has weight 17,5% (11 yrs age, 36,6% (12 years, 28,5% (13 years. Analysis of communities showed that in 11-13 yrs age boys training of motor abilities is effective (if they become a component of mastered motor skills.

  12. Structural analysis of the ITER Vacuum Vessel regarding 2012 ITER Project-Level Loads

    Energy Technology Data Exchange (ETDEWEB)

    Martinez, J.-M., E-mail: jean-marc.martinez@live.fr [ITER Organization, Route de Vinon sur Verdon, 13115 St Paul lez Durance (France); Jun, C.H.; Portafaix, C.; Choi, C.-H.; Ioki, K.; Sannazzaro, G.; Sborchia, C. [ITER Organization, Route de Vinon sur Verdon, 13115 St Paul lez Durance (France); Cambazar, M.; Corti, Ph.; Pinori, K.; Sfarni, S.; Tailhardat, O. [Assystem EOS, 117 rue Jacquard, L' Atrium, 84120 Pertuis (France); Borrelly, S. [Sogeti High Tech, RE2, 180 rue René Descartes, Le Millenium – Bat C, 13857 Aix en Provence (France); Albin, V.; Pelletier, N. [SOM Calcul – Groupe ORTEC, 121 ancien Chemin de Cassis – Immeuble Grand Pré, 13009 Marseille (France)

    2014-10-15

    Highlights: • ITER Vacuum Vessel is a part of the first barrier to confine the plasma. • ITER Vacuum Vessel as Nuclear Pressure Equipment (NPE) necessitates a third party organization authorized by the French nuclear regulator to assure design, fabrication, conformance testing and quality assurance, i.e. Agreed Notified Body (ANB). • A revision of the ITER Project-Level Load Specification was implemented in April 2012. • ITER Vacuum Vessel Loads (seismic, pressure, thermal and electromagnetic loads) were summarized. • ITER Vacuum Vessel Structural Margins with regards to RCC-MR code were summarized. - Abstract: A revision of the ITER Project-Level Load Specification (to be used for all systems of the ITER machine) was implemented in April 2012. This revision supports ITER's licensing by accommodating requests from the French regulator to maintain consistency with the plasma physics database and our present understanding of plasma transients and electro-magnetic (EM) loads, to investigate the possibility of removing unnecessary conservatism in the load requirements and to review the list and definition of incidental cases. The purpose of this paper is to present the impact of this 2012 revision of the ITER Project-Level Load Specification (LS) on the ITER Vacuum Vessel (VV) loads and the main structural margins required by the applicable French code, RCC-MR.

  13. The Impact of Ignoring a Level of Nesting Structure in Multilevel Mixture Model

    Directory of Open Access Journals (Sweden)

    Qi Chen

    2012-01-01

    Full Text Available Mixture modeling has gained more attention among practitioners and statisticians in recent years. However, when researchers analyze their data using finite mixture model (FMM, some may assume that the units are independent of each other even though it may not always be the case. This article used simulation studies to examine the impact of ignoring a higher nesting structure in multilevel mixture models. Results indicate that the misspecification results in lower classification accuracy of individuals, less accurate fixed effect estimates, inflation of lower level variance estimates, and less accurate standard error estimates in each subpopulation, the latter result of which in turn affects the accuracy of tests of significance for the fixed effects. The magnitude of the intraclass correlation (ICC coefficient has a substantial impact. The implication for applied researchers is that it is important to model the multilevel data structure in mixture modeling.

  14. Coordinates of the Absorption Capacity of Structural and Cohesion Funds at EU Level

    Directory of Open Access Journals (Sweden)

    Anca Simina POPESCU

    2015-09-01

    Full Text Available The structural and cohesion funds are considered an attractive instrument for the funding of investments opportunities especially in times of crisis when the private investments are reduced. Nevertheless, they have not been factually highlighted in order to empirically document the role of European funds in supporting the short-term economic growth, at macroeconomic level. The target of absorbing as much European financial non-refundable aid requires constant efforts made by the member states and administration authorities, the involvement of regional and local public administrations in each stage of the process, as well as an appropriate capacity of institutional structures and management and control systems, they being basic premises of this objective achievement.

  15. Effects of molecular structural variants on serum Krebs von den Lungen-6 levels in sarcoidosis

    Directory of Open Access Journals (Sweden)

    Shigemura Masahiko

    2012-07-01

    Full Text Available Abstract Background Serum Krebs von den Lungen-6 (KL-6, which is classified as human mucin-1 (MUC1, is used as a marker of sarcoidosis and other interstitial lung diseases. However, there remain some limitations due to a lack of information on the factors contributing to increased levels of serum KL-6. This study was designed to investigate the factors contributing to increased levels of serum KL-6 by molecular analysis. Methods Western blot analysis using anti-KL-6 antibody was performed simultaneously on the bronchoalveolar lavage fluid (BALF and serum obtained from 128 subjects with sarcoidosis. Results KL-6/MUC1 in BALF showed three bands and five band patterns. These band patterns were associated with the MUC1 genotype and the KL-6 levels. KL-6/MUC1 band patterns in serum were dependent on molecular size class in BALF. Significantly increased levels of serum KL-6, serum/BALF KL-6 ratio and serum soluble interleukin 2 receptor were observed in the subjects with influx of high molecular size KL-6/MUC1 from the alveoli to blood circulation. The multivariate linear regression analysis involving potentially relevant variables such as age, gender, smoking status, lung parenchymal involvement based on radiographical stage and molecular size of KL-6/MUC1 in serum showed that the molecular size of KL-6/MUC1 in serum was significant independent determinant of serum KL-6 levels. Conclusions The molecular structural variants of KL-6/MUC1 and its leakage behavior affect serum levels of KL-6 in sarcoidosis. This information may assist in the interpretation of serum KL-6 levels in sarcoidosis.

  16. Experimental demonstration and theoretical explanation of the efficiency of the nano-structured silicon as the transducer for optical immune biosensors

    Science.gov (United States)

    Starodub, Nickolaj F.; Slyshyk, Nelya F.; Shavanova, Kateryna E.; Karpyuk, Andrij; Mel'nichenko, Mykola M.; Zherdev, Anatolij V.; Dzantiev, Boris B.

    2014-10-01

    It is presented the experimental results about the investigations of the efficiency of the structured nano-pourous silicon (sNPS) application as transducer in the immune biosensors designed for the control of retroviral bovine leucosis (RBL) and the determination of the level such mycotoxins as T2 and patulin among environmental objects. Today, there is an arsenal of the traditional immunological methods that allow for the biochemical diagnostics of the above diseases and control of toxins but they are deeply routine and can not provide the requirements of practice for express analysis, its low cost and simplicity. Early to provide practical demands we developed immune biosensors based on SPR, TIRE and thermistors. To find more simple variant of the assay we studied the efficiency sNPS as trasducer in immune biosensor. The registration of the specific signals was made by measuremets of level of chemiluminescence (ChL) or photocurrent. The sensitivity of biosensor for both variants of the specific signal registration at the determination of T2 and patulin was about 10-20 ng/ml. Sensitivity analysis of RBL by this immune biosensors exceeds traditionally used approaches including the ELISA-method too. The optimal serum dilution of blood at the screening leukemia should be no less than 1:100, or even 1:500. The immune biosensor may be applied too for express screening leucosis through analysis of milk. In this case the optimal serum dilution of milk should be about 1:20. The total time of analysis including all steps (immobilization of specific Ab or antigens on the transducer surface and measurements) was about 40 min and it may be a sharp decline if the above mentione sensitive elements will be immobilized preliminary measurements. It is concluded that the proposed type of transducer for immune biosensor is effective for analysis of mycotoxins in screening regime.

  17. Population-level preferences for primary care physicians' characteristics in Japan: a structural equation modeling.

    Science.gov (United States)

    Takahashi, Osamu; Ohde, Sachiko; Jacobs, Joshua L; Tokuda, Yasuharu; Yanai, Haruo; Okubo, Tomoya; Shimbo, Takuro; Fukuhara, Shunichi; Hinohara, Shigeaki; Fukui, Tsuguya

    2010-01-01

    Primary care has potential to play a role for improving the patient care in Japanese health care system; however, little information is available about how patients perceive the roles of primary care physicians (PCPs) within the Japanese health care system. We aimed to assess population-level preferences for PCPs and investigated the extent to which preferences vary in relation to different population groups in Japan. Data were extracted from a cross-sectional questionnaire survey in October 2003. An 18-item questionnaire was used to measure the preferences for PCPs. Exploratory factor analysis was performed to identify latent factors, while confirmatory factor analysis was used to evaluate the fit of the structure using structural equation modeling (SEM). Nationally representative sample of the adult Japanese general population was chosen by controlling for age, sex, and the size of cities. A total of 2,453 adults>or=18-years-old were analyzed. SEM provided a 4-factor structural model of the population-level preference for PCPs, such as clinical competence (path coefficient (pc)=0.72), gate-keeping (pc=0.64), communication with patients or specialists (pc=0.49) and high education (pc=0.25) and demonstrated the best goodness-of-fit. Those who were middle aged, have a high family income, and a high level of education, placed more importance on gate-keeping characteristics, and the rural residents emphasized communication rather than clinical competence. Our results indicate that the preferences for PCPs are divided into four main factors and underscore the variation among preferences according to different population groups, such as age, socioeconomic and educational status, and places of living. These variations should be considered to improve the primary care system in Japan.

  18. Theoretical study of the electronic structure of f-element complexes by quantum chemical methods; Analyse de la structure electronique des complexes contenant des elements F par des methodes de la chimie quantique

    Energy Technology Data Exchange (ETDEWEB)

    Vetere, V

    2002-09-15

    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{sub 3}M-L species (X=F, Cl; M=La, Nd, U; L = NH{sub 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)

  19. Assessment of Material Solutions of Multi-level Garage Structure Within Integrated Life Cycle Design Process

    Science.gov (United States)

    Wałach, Daniel; Sagan, Joanna; Gicala, Magdalena

    2017-10-01

    The paper presents an environmental and economic analysis of the material solutions of multi-level garage. The construction project approach considered reinforced concrete structure under conditions of use of ordinary concrete and high-performance concrete (HPC). Using of HPC allowed to significant reduction of reinforcement steel, mainly in compression elements (columns) in the construction of the object. The analysis includes elements of the methodology of integrated lice cycle design (ILCD). By making multi-criteria analysis based on established weight of the economic and environmental parameters, three solutions have been evaluated and compared within phase of material production (information modules A1-A3).

  20. The fine structure levels for ground states of negative ions of nitrogen and phosphorus

    Directory of Open Access Journals (Sweden)

    Leyla Özdemir

    2013-01-01

    Full Text Available The fine structure levels for negative ions (anions of nitrogen and phosphorus have been investigated using multiconfiguration Hartree-Fock method within the framework of Breit-Pauli Hamiltonian (MCHF+BP. Nitrogen and phosphorus have half-filled outer shell in ground state 1s22s22p3 4S and 1s22s22p33s23p3 4S, respectively. It has been stated in most works that the negative ion of nitrogen is instable whereas the negative ion of phosphorus is stable. The results obtained have been compared with other works.