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Sample records for conceptual dft approach

  1. A DFT + DMFT approach for nanosystems

    Energy Technology Data Exchange (ETDEWEB)

    Turkowski, Volodymyr; Kabir, Alamgir; Nayyar, Neha; Rahman, Talat S, E-mail: vturkows@mail.ucf.ed [Department of Physics, University of Central Florida, Orlando, FL 32816 (United States)

    2010-11-24

    We propose a combined density-functional-theory-dynamical-mean-field-theory (DFT + DMFT) approach for reliable inclusion of electron-electron correlation effects in nanosystems. Compared with the widely used DFT + U approach, this method has several advantages, the most important of which is that it takes into account dynamical correlation effects. The formalism is illustrated through different calculations of the magnetic properties of a set of small iron clusters (number of atoms 2 {<=} N {<=} 5). It is shown that the inclusion of dynamical effects leads to a reduction in the cluster magnetization (as compared to results from DFT + U) and that, even for such small clusters, the magnetization values agree well with experimental estimations. These results justify confidence in the ability of the method to accurately describe the magnetic properties of clusters of interest to nanoscience. (fast track communication)

  2. A DFT + DMFT approach for nanosystems

    International Nuclear Information System (INIS)

    Turkowski, Volodymyr; Kabir, Alamgir; Nayyar, Neha; Rahman, Talat S

    2010-01-01

    We propose a combined density-functional-theory-dynamical-mean-field-theory (DFT + DMFT) approach for reliable inclusion of electron-electron correlation effects in nanosystems. Compared with the widely used DFT + U approach, this method has several advantages, the most important of which is that it takes into account dynamical correlation effects. The formalism is illustrated through different calculations of the magnetic properties of a set of small iron clusters (number of atoms 2 ≤ N ≤ 5). It is shown that the inclusion of dynamical effects leads to a reduction in the cluster magnetization (as compared to results from DFT + U) and that, even for such small clusters, the magnetization values agree well with experimental estimations. These results justify confidence in the ability of the method to accurately describe the magnetic properties of clusters of interest to nanoscience. (fast track communication)

  3. Revisiting caffeate's capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor--a conceptual DFT approach.

    Science.gov (United States)

    Martínez-Araya, Jorge Ignacio

    2012-09-01

    Caffeic acid (C(9)H(8)O(4)) and its conjugate base C(9)H(7)O(4) (-) (anionic form-known as caffeate) were analyzed computationally through the use of quantum chemistry to assess their intrinsic global and local reactivity using the tools of conceptual density functional theory. The anionic form was found to be better at coordinating the silver cation than caffeic acid thus suggesting the use of caffeate as a complexation agent. The complexation capability of caffeate was compared with that of some of the most common ligand agents used to coordinate silver cations. Local reactivity descriptors allowed identification of the preferred sites on caffeate for silver cation coordination thus generating a plausible silver complex. All silver complexes were analyzed thermodynamically considering interaction energies in both gas and aqueous phases; the complexation free energy in aqueous phase was also determined. These results suggest that more attention be paid to the caffeate anion and its derivatives because this work has shed new light on the behavior of this anion in the recovery of silver cations that could be exploited in silver mining processes in a environmentally friendly way.

  4. A conceptual DFT approach towards analysing toxicity

    Indian Academy of Sciences (India)

    Unknown

    Effects of population analysis schemes in the cal- culation of ... Introduction. Quantitative structure–activity relationships (QSARs) ..... +See the end of this paper on the journal website: ..... Research, New Delhi for financial assistance and Dr.

  5. Bioengineering a conceptual approach

    CERN Document Server

    Pavlovic, Mirjana

    2015-01-01

    This book explores critical principles and new concepts in bioengineering, integrating the biological, physical and chemical laws and principles that provide a foundation for the field. Both biological and engineering perspectives are included, with key topics such as the physical-chemical properties of cells, tissues and organs; principles of molecules; composition and interplay in physiological scenarios; and the complex physiological functions of heart, neuronal cells, muscle cells and tissues. Chapters evaluate the emerging fields of nanotechnology, drug delivery concepts, biomaterials, and regenerative therapy. The leading individuals and events are introduced along with their critical research. Bioengineering: A Conceptual Approach is a valuable resource for professionals or researchers interested in understanding the central elements of bioengineering. Advanced-level students in biomedical engineering and computer science will also find this book valuable as a secondary textbook or reference.

  6. Conceptual DFT: the chemical relevance of higher response functions.

    Science.gov (United States)

    Geerlings, P; De Proft, F

    2008-06-07

    In recent years conceptual density functional theory offered a perspective for the interpretation/prediction of experimental/theoretical reactivity data on the basis of a series of response functions to perturbations in the number of electrons and/or external potential. This approach has enabled the sharp definition and computation, from first principles, of a series of well-known but sometimes vaguely defined chemical concepts such as electronegativity and hardness. In this contribution, a short overview of the shortcomings of the simplest, first order response functions is illustrated leading to a description of chemical bonding in a covalent interaction in terms of interacting atoms or groups, governed by electrostatics with the tendency to polarize bonds on the basis of electronegativity differences. The second order approach, well known until now, introduces the hardness/softness and Fukui function concepts related to polarizability and frontier MO theory, respectively. The introduction of polarizability/softness is also considered in a historical perspective in which polarizability was, with some exceptions, mainly put forward in non covalent interactions. A particular series of response functions, arising when the changes in the external potential are solely provoked by changes in nuclear configurations (the "R-analogues") are also systematically considered. The main part of the contribution is devoted to third order response functions which, at first sight, may be expected not to yield chemically significant information, as turns out to be for the hyperhardness. A counterexample is the dual descriptor and its R analogue, the initial hardness response, which turns out to yield a firm basis to regain the Woodward-Hoffmann rules for pericyclic reactions based on a density-only basis, i.e. without involving the phase, sign, symmetry of the wavefunction. Even the second order nonlinear response functions are shown possibly to bear interesting information, e

  7. A DFT+nonhomogeneous DMFT approach for finite systems

    International Nuclear Information System (INIS)

    Kabir, Alamgir; Turkowski, Volodymyr; Rahman, Talat S

    2015-01-01

    For reliable and efficient inclusion of electron–electron correlation effects in nanosystems we formulate a combined density functional theory/nonhomogeneous dynamical mean-field theory (DFT+DMFT) approach which employs an approximate iterated perturbation theory impurity solver. We further apply the method to examine the size-dependent magnetic properties of iron nanoparticles containing 11–100 atoms. We show that for the majority of clusters the DFT+DMFT solution is in very good agreement with experimental data, much better compared to the DFT and DFT+U results. In particular, it reproduces the oscillations in magnetic moment with size as observed experimentally. We thus demonstrate that the DFT+DMFT approach can be used for accurate and realistic description of nanosystems containing about hundred atoms. (paper)

  8. Structure-activity relations of 2-(methylthio)benzimidazole by FTIR, FT-Raman, NMR, DFT and conceptual DFT methods.

    Science.gov (United States)

    Arjunan, V; Raj, Arushma; Ravindran, P; Mohan, S

    2014-01-24

    The vibrational fundamental modes of 2-(methylthio)benzimidazole (2MTBI) have been analysed by combining FTIR, FT-Raman and quantum chemical calculations. The structural parameters of the compound are determined from the optimised geometry by B3LYP with 6-31G(∗∗), 6-311++G(∗∗) and cc-pVTZ basis sets and giving energies, harmonic vibrational frequencies, depolarisation ratios, IR intensities and Raman activities. (1)H and (13)C NMR spectra have been analysed and (1)H and (13)C nuclear magnetic resonance chemical shifts are calculated using the gauge independent atomic orbital (GIAO) method. The structure-activity relationship of the compound is also investigated by conceptual DFT methods. The chemical reactivity and site selectivity of the molecule has been determined with the help of global and local reactivity descriptors. Copyright © 2013 Elsevier B.V. All rights reserved.

  9. FAST TRACK COMMUNICATION A DFT + DMFT approach for nanosystems

    Science.gov (United States)

    Turkowski, Volodymyr; Kabir, Alamgir; Nayyar, Neha; Rahman, Talat S.

    2010-11-01

    We propose a combined density-functional-theory-dynamical-mean-field-theory (DFT + DMFT) approach for reliable inclusion of electron-electron correlation effects in nanosystems. Compared with the widely used DFT + U approach, this method has several advantages, the most important of which is that it takes into account dynamical correlation effects. The formalism is illustrated through different calculations of the magnetic properties of a set of small iron clusters (number of atoms 2 <= N <= 5). It is shown that the inclusion of dynamical effects leads to a reduction in the cluster magnetization (as compared to results from DFT + U) and that, even for such small clusters, the magnetization values agree well with experimental estimations. These results justify confidence in the ability of the method to accurately describe the magnetic properties of clusters of interest to nanoscience.

  10. A perturbative DFT approach for magnetic anisotropy

    Energy Technology Data Exchange (ETDEWEB)

    Khoo, Khoong Hong; Laskowski, Robert, E-mail: rolask@ihpc.a-star.edu.sg

    2017-04-15

    We develop a perturbative formalism for computing magnetocrystalline anisotropy within density functional theory and the magnetic force theorem. Instead of computing eigenvalues of the spin–orbit Hamiltonian for selected spin polarizations, as in the conventional “force theorem” approach, we show that the effect can be cast into a redefined form of the spin–orbit operator. This allows to separate the large eigenvalue shift due to spin-orbit interaction common for both polarizations from the much smaller magnetic anisotropy splitting. As a consequence the anisotropy splitting may by considered as a perturbation.

  11. Computational prediction of the pKas of small peptides through Conceptual DFT descriptors

    Science.gov (United States)

    Frau, Juan; Hernández-Haro, Noemí; Glossman-Mitnik, Daniel

    2017-03-01

    The experimental pKa of a group of simple amines have been plotted against several Conceptual DFT descriptors calculated by means of different density functionals, basis sets and solvation schemes. It was found that the best fits are those that relate the pKa of the amines with the global hardness η through the MN12SX density functional in connection with the Def2TZVP basis set and the SMD solvation model, using water as a solvent. The parameterized equation resulting from the linear regression analysis has then been used for the prediction of the pKa of small peptides of interest in the study of diabetes and Alzheimer disease. The accuracy of the results is relatively good, with a MAD of 0.36 units of pKa.

  12. On Teaching About Terrorism: A Conceptual Approach.

    Science.gov (United States)

    Kleg, Milton

    1986-01-01

    Recommends the use of conceptual mapping, case studies, and springboards to discussion and inquiry as viable approaches to the study of terrorism in secondary classrooms. Provides numerous examples of conceptual maps. (JDH)

  13. Redox Potentials of Ligands and Complexes – a DFT Approach

    African Journals Online (AJOL)

    NICO

    Electron affinity (EA) of an atom or molecule is the associated energy change that occurs .... As a consequence of the foregoing evidence we resolved to embark on a ... Density functional theory (DFT) calculations were performed using the ...

  14. An EQT-based cDFT approach for a confined Lennard-Jones fluid mixture

    Energy Technology Data Exchange (ETDEWEB)

    Motevaselian, M. H.; Mashayak, S. Y.; Aluru, N. R., E-mail: aluru@illinois.edu [Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)

    2015-09-28

    Empirical potential-based quasi-continuum theory (EQT) provides a route to incorporate atomistic detail into continuum framework such as the Nernst-Planck equation. EQT can also be used to construct a grand potential functional for classical density functional theory (cDFT). The combination of EQT and cDFT provides a simple and fast approach to predict the inhomogeneous density, potential profiles, and thermodynamic properties of confined fluids. We extend the EQT-cDFT approach to confined fluid mixtures and demonstrate it by simulating a mixture of methane and hydrogen inside slit-like channels of graphene. We show that the EQT-cDFT predictions for the structure of the confined fluid mixture compare well with the molecular dynamics simulation results. In addition, our results show that graphene slit nanopores exhibit a selective adsorption of methane over hydrogen.

  15. Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes.

    Science.gov (United States)

    Fayet, Guillaume; Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A; Rotureau, Patricia; Adamo, Carlo

    2010-02-26

    This work presents a quantitative structure-property relationship (QSPR)-based approach allowing an accurate prediction of the excited-state properties of organic dyes (anthraquinones and azobenzenes) from ground-state molecular descriptors, obtained within the (conceptual) density functional theory (DFT) framework. The ab initio computation of the descriptors was achieved at several levels of theory, so that the influence of the basis set size as well as of the modeling of environmental effects could be statistically quantified. It turns out that, for the entire data set, a statistically-robust four-variable multiple linear regression based on PCM-PBE0/6-31G calculations delivers a R(adj)(2) of 0.93 associated to predictive errors allowing for rapid and efficient dye design. All the selected descriptors are independent of the dye's family, an advantage over previously designed QSPR schemes. On top of that, the obtained accuracy is comparable to the one of the today's reference methods while exceeding the one of hardness-based fittings. QSPR relationships specific to both families of dyes have also been built up. This work paves the way towards reliable and computationally affordable color design for organic dyes. Copyright 2009 Elsevier Inc. All rights reserved.

  16. Contemporary Conceptual Approaches in Fluvial Geomorphology

    Directory of Open Access Journals (Sweden)

    Mônica dos Santos Marçal

    2016-06-01

    Full Text Available Contemporary fluvial geomorphology faces challenging questions, especially as it goes by understanding the Late Holocene/Anthropocene period, which has repercussions today and are intrinsically important to understand the human river disturbance. Given the scale that physical rates operate in complex river systems, two conceptual paths were developed to analyze the spatial and temporal organization. The network view emphasizes controls on catchment-scale and a reach approach focuses on discontinuity and local controls. Fluvial geomorphology has seek to understand the organization of complex river systems from the integrated view of the continuity and discontinuity paradigm. This integrated approach has stimulated within the geomorphology, the emergence of new theoretical-methodological instruments. It is recognized that rivers management is an ongoing process, part of the socio-cultural development, which refers to both a social movement and scientific exercise.

  17. A Conceptual Modeling Approach for OLAP Personalization

    Science.gov (United States)

    Garrigós, Irene; Pardillo, Jesús; Mazón, Jose-Norberto; Trujillo, Juan

    Data warehouses rely on multidimensional models in order to provide decision makers with appropriate structures to intuitively analyze data with OLAP technologies. However, data warehouses may be potentially large and multidimensional structures become increasingly complex to be understood at a glance. Even if a departmental data warehouse (also known as data mart) is used, these structures would be also too complex. As a consequence, acquiring the required information is more costly than expected and decision makers using OLAP tools may get frustrated. In this context, current approaches for data warehouse design are focused on deriving a unique OLAP schema for all analysts from their previously stated information requirements, which is not enough to lighten the complexity of the decision making process. To overcome this drawback, we argue for personalizing multidimensional models for OLAP technologies according to the continuously changing user characteristics, context, requirements and behaviour. In this paper, we present a novel approach to personalizing OLAP systems at the conceptual level based on the underlying multidimensional model of the data warehouse, a user model and a set of personalization rules. The great advantage of our approach is that a personalized OLAP schema is provided for each decision maker contributing to better satisfy their specific analysis needs. Finally, we show the applicability of our approach through a sample scenario based on our CASE tool for data warehouse development.

  18. Tetramer model of leukoemeraldine-emeraldine electrochemistry in the presence of trihalogenoacetic acids. DFT approach.

    Science.gov (United States)

    Barbosa, Nuno Almeida; Grzeszczuk, Maria; Wieczorek, Robert

    2015-01-15

    First results of the application of the DFT computational approach to the reversible electrochemistry of polyaniline are presented. A tetrameric chain was used as the simplest model of the polyaniline polymer species. The system under theoretical investigation involved six tetramer species, two electrons, and two protons, taking part in 14 elementary reactions. Moreover, the tetramer species were interacting with two trihalogenoacetic acid molecules. Trifluoroacetic, trichloroacetic, and tribromoacetic acids were found to impact the redox transformation of polyaniline as shown by cyclic voltammetry. The theoretical approach was considered as a powerful tool for investigating the main factors of importance for the experimental behavior. The DFT method provided molecular structures, interaction energies, and equilibrium energies of all of the tetramer-acid complexes. Differences between the energies of the isolated tetramer species and their complexes with acids are discussed in terms of the elementary reactions, that is, ionization potentials and electron affinities, equilibrium constants, electrode potentials, and reorganization energies. The DFT results indicate a high impact of the acid on the reorganization energy of a particular elementary electron-transfer reaction. The ECEC oxidation path was predicted by the calculations. The model of the reacting system must be extended to octamer species and/or dimeric oligomer species to better approximate the real polymer situation.

  19. Framework for Tectonic Thinking, a Conceptual Approach

    DEFF Research Database (Denmark)

    Garritzmann, Udo

    2017-01-01

    This research paper is a contribution to the field of architectural design theory in the area of tectonics. From the designer’s point of view, it will develop an overarching conceptual framework for tectonic thinking (FTT), which will serve as a tool for the comparative analysis and interpretation...

  20. Conceptualizing Communications Security: A value chain approach

    NARCIS (Netherlands)

    Arnbak, A.

    2013-01-01

    Cybersecurity has become a top priority for policymakers these days, but as the engineering saying goes: "if you don’t know what you want, it’s hard to do it right." This paper finds considerable shortcomings in current conceptual and legal frameworks for communications security policymaking. The

  1. Anatase-rutile phase transformation of titanium dioxide bulk material: a DFT + U approach

    International Nuclear Information System (INIS)

    Vu, Nam H; Le, Hieu V; Cao, Thi M; Pham, Viet V; Le, Hung M; Nguyen-Manh, Duc

    2012-01-01

    The anatase-rutile phase transformation of TiO 2 bulk material is investigated using a density functional theory (DFT) approach in this study. According to the calculations employing the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with the Vanderbilt ultrasoft pseudopotential, it is suggested that the anatase phase is more energetically stable than rutile, which is in variance with the experimental observations. Consequently, the DFT + U method is employed in order to predict the correct structural stability in titania from electronic-structure-based total energy calculations. The Hubbard U term is determined by examining the band structure of rutile with various values of U from 3 to 10 eV. At U = 5 eV, a theoretical bandgap for rutile is obtained as 3.12 eV, which is in very good agreement with the reported experimental bandgap. Hence, we choose the DFT + U method (with U = 5 eV) to investigate the transformation pathway using the newly-developed solid-state nudged elastic band (ss-NEB) method, and consequently obtain an intermediate transition structure that is 9.794 eV per four-TiO 2 above the anatase phase. When the Ti-O bonds in the transition state are examined using charge density analysis, seven Ti-O bonds (out of 24 bonds in the anatase unit cell) are broken, and this result is in excellent agreement with a previous experimental study (Penn and Banfield 1999 Am. Miner. 84 871-6).

  2. Conceptual design of jewellery: a space-based aesthetics approach

    Directory of Open Access Journals (Sweden)

    Tzintzi Vaia

    2017-01-01

    Full Text Available Conceptual design is a field that offers various aesthetic approaches to generation of nature-based product design concepts. Essentially, Conceptual Product Design (CPD uses similarities based on the geometrical forms and functionalities. Furthermore, the CAD-based freehand sketch is a primary conceptual tool in the early stages of the design process. The proposed Conceptual Product Design concept is dealing with jewelleries that are inspired from space. Specifically, a number of galaxy features, such as galaxy shapes, wormholes and graphical representation of planet magnetic field are used as inspirations. Those space-based design ideas at a conceptual level can lead to further opportunities for research and economic success of the jewellery industry. A number of illustrative case studies are presented and new opportunities can be derived for economic success.

  3. A CONCEPTUAL APPROACH TO ECONOMIC AGGLOMERATIONS

    Directory of Open Access Journals (Sweden)

    Mădălina-Ștefania Dîrzu

    2012-09-01

    Full Text Available Technological progress and rapid structural adjustments have characterized a lot of economies in the last century and they still feature pronounced structures. An important observation is that economic activities tend to agglomerate in space as a result of some kind increasing returns, forming eventually economic agglomerations. When various companies gather together, they establish specific forms of interaction. Increasing returns produce when this mutual interplay creates positive externalities for those firms which operate into an agglomeration. In this context, it is crucial to raise a question: what is an economic agglomeration and what do different scientists imply when using the concept? The phenomenon of agglomeration has attracted researchers from various disciplines employing a hybrid set of analytical perspectives. This whole framework is still puzzled with contradictory conceptualizations which are often used in an ambiguous way. Scientists tend to utilize notions such as agglomeration, cluster, territorial network, specialization, concentration somewhat interchangeably and with little concern about how to operationalize them. To shed a light on this issue, the aim of this paper is to provide a comprehensive analyze of different theoretical framework in which economic agglomerations have been debated and researched.

  4. CONCEPTUAL DIMENSION OF SYSTEMATIC APPROACH TO THE ORGANIZATION MANAGEMENT

    Directory of Open Access Journals (Sweden)

    Eduard Maltsev

    2016-06-01

    Full Text Available Purpose: The systematic representation of the individual and the organization at the conceptual level is a powerful tool to understand and design an organization as a whole. The systematic approach called to deal to the complexity of modern organizations while the use of abstraction let properly represent the relationships in the system. There are not too many attempts to combine the conceptual representation of organization and a person in the organization. Methods: We formulate a cross-cutting logic of creating links between personal and organizational concepts in the systematic approach to strategic management. It is shown that such representation is possible in the same conceptual frame: description, values, goals, mechanisms. The logic let ensure the clearness in providing integrity of the organization at the conceptual level and therefore influence people's behaviour at work in a direction desired for the whole system. Results: It is shown that the use of a conceptual frame allows to describe an organization through the substrate (Self-concepts of employees, concept (creating value for stakeholders and relationships (embeddedness of the concept into the substrate –Self-concepts of employees. Suggested cross-cutting logic let establish the links between personal and organizational concepts.  The core in the logic is correct representation of the organization and a person at conceptual level. Discussion: The definition of the Self-concept of each employee in the same conceptual frame is not trivial task due to the difficulty of adequate "measuring of oneself", abstraction and self-description in a given frame. Very common, for example, is the discrepancy between perceptions of itself and perception about the person of others. The development of methods of forming linked and holistic conceptual representations of personality and organization is an important topic for future research.

  5. Modeling in transport phenomena a conceptual approach

    CERN Document Server

    Tosun, Ismail

    2007-01-01

    Modeling in Transport Phenomena, Second Edition presents and clearly explains with example problems the basic concepts and their applications to fluid flow, heat transfer, mass transfer, chemical reaction engineering and thermodynamics. A balanced approach is presented between analysis and synthesis, students will understand how to use the solution in engineering analysis. Systematic derivations of the equations and the physical significance of each term are given in detail, for students to easily understand and follow up the material. There is a strong incentive in science and engineering to

  6. Conceptualizing strategic environmental assessment: Principles, approaches and research directions

    Energy Technology Data Exchange (ETDEWEB)

    Noble, Bram, E-mail: b.noble@usask.ca [Department of Geography and Planning, and School of Environment and Sustainability, University of Saskatchewan, 117 Science Place, Saskatoon, Saskatchewan S7N 5A5 (Canada); Nwanekezie, Kelechi [Department of Geography and Planning, University of Saskatchewan, 117 Science Place, Saskatoon, Saskatchewan S7N 5A5 (Canada)

    2017-01-15

    Increasing emphasis has been placed in recent years on transitioning strategic environmental assessment (SEA) away from its environmental impact assessment (EIA) roots. Scholars have argued the need to conceptualize SEA as a process designed to facilitate strategic thinking, thus enabling transitions toward sustainability. The practice of SEA, however, remains deeply rooted in the EIA tradition and scholars and practitioners often appear divided on the nature and purpose of SEA. This paper revisits the strategic principles of SEA and conceptualizes SEA as a multi-faceted and multi-dimensional assessment process. It is suggested that SEA can be conceptualized as series of approaches operating along a spectrum from less to more strategic – from impact assessment-based to strategy-based – with each approach to SEA differentiated by the specific objectives of SEA application and the extent to which strategic principles are reflected in its design and implementation. Advancing the effectiveness of SEA requires a continued research agenda focused on improving the traditional SEA approach, as a tool to assess the impacts of policies, plans and programs (PPPs). Realizing the full potential of SEA, however, requires a new research agenda — one focused on the development and testing of a deliberative governance approach to SEA that can facilitate strategic innovations in PPP formulation and drive transitions in short-term policy and initiatives based on longer-term thinking. - Highlights: • SEA facilitates strategic thinking, enabling transitions toward sustainability. • SEA is conceptualized as a spectrum of approaches, from IA-based to strategy-based. • Each approach variably emphasizes strategic principles in its design and practice. • There is no one conceptualization of SEA that is best, SEA is fit for PPP purpose. • Research is needed to advance SEA to facilitate strategic PPP transformations.

  7. Conceptualizing strategic environmental assessment: Principles, approaches and research directions

    International Nuclear Information System (INIS)

    Noble, Bram; Nwanekezie, Kelechi

    2017-01-01

    Increasing emphasis has been placed in recent years on transitioning strategic environmental assessment (SEA) away from its environmental impact assessment (EIA) roots. Scholars have argued the need to conceptualize SEA as a process designed to facilitate strategic thinking, thus enabling transitions toward sustainability. The practice of SEA, however, remains deeply rooted in the EIA tradition and scholars and practitioners often appear divided on the nature and purpose of SEA. This paper revisits the strategic principles of SEA and conceptualizes SEA as a multi-faceted and multi-dimensional assessment process. It is suggested that SEA can be conceptualized as series of approaches operating along a spectrum from less to more strategic – from impact assessment-based to strategy-based – with each approach to SEA differentiated by the specific objectives of SEA application and the extent to which strategic principles are reflected in its design and implementation. Advancing the effectiveness of SEA requires a continued research agenda focused on improving the traditional SEA approach, as a tool to assess the impacts of policies, plans and programs (PPPs). Realizing the full potential of SEA, however, requires a new research agenda — one focused on the development and testing of a deliberative governance approach to SEA that can facilitate strategic innovations in PPP formulation and drive transitions in short-term policy and initiatives based on longer-term thinking. - Highlights: • SEA facilitates strategic thinking, enabling transitions toward sustainability. • SEA is conceptualized as a spectrum of approaches, from IA-based to strategy-based. • Each approach variably emphasizes strategic principles in its design and practice. • There is no one conceptualization of SEA that is best, SEA is fit for PPP purpose. • Research is needed to advance SEA to facilitate strategic PPP transformations.

  8. Assessment for One-Shot Library Instruction: A Conceptual Approach

    Science.gov (United States)

    Wang, Rui

    2016-01-01

    The purpose of this study is to explore a conceptual approach to assessment for one-shot library instruction. This study develops a new assessment instrument based on Carol Kuhlthau's information search process (ISP) model. The new instrument focuses on measuring and identifying changes in student readiness to do research along three…

  9. The Conceptual Change Approach to Teaching Chemical Equilibrium

    Science.gov (United States)

    Canpolat, Nurtac; Pinarbasi, Tacettin; Bayrakceken, Samih; Geban, Omer

    2006-01-01

    This study investigates the effect of a conceptual change approach over traditional instruction on students' understanding of chemical equilibrium concepts (e.g. dynamic nature of equilibrium, definition of equilibrium constant, heterogeneous equilibrium, qualitative interpreting of equilibrium constant, changing the reaction conditions). This…

  10. Theoretical simulations on the antioxidant mechanism of naturally occurring flavonoid: A DFT approach

    International Nuclear Information System (INIS)

    Praveena, R.; Sadasivam, K.

    2016-01-01

    Synthetic antioxidants such as butylated hydroxyanisole (BHA) and butylated hydroxytoluene (BHT) are found to be toxic, hence non-carcinogenic naturally occurring radical scavengers especially flavonoids have gained considerable importance in the past two decades. In the present investigation, the radical scavenging activity of C-glycosyl flavonoids is evaluated using theoretical approach which could broaden its scope in therapeutic applications. Gas and solvent phase studies of structural and molecular characteristics of C-glycosyl flavonoid, isovitexin is investigated through hydrogen atom transfer mechanism (HAT), Electron transfer-proton transfer (ET–PT) and Sequential proton loss electron transfer (SPLET) by Density functional theory (DFT) using hybrid parameters. The computed values of the adiabatic ionization potential, electron affinity, hardness, softness, electronegativity and electrophilic index indicate that isovitexin possess good radical scavenging activity. The behavior of different –OH groups in polyphenolic compounds is assessed by considering electronic effects of the neighbouring groups and the overall geometry of molecule which in turn helps in analyzing the antioxidant capacity of the polyphenolic molecule. The studies indicate that the H–atom abstraction from 4’–OH site is preferred during the radical scavenging process. From Mulliken spin density analysis and FMOs, B–ring is found to be more delocalized center and capable of electron donation. Comparison of antioxidant activity of vitexin and isovitexin leads to the conclusion that isovitexin acts as a better radical scavenger. This is an evidence for the importance of position of glucose unit in the flavonoid.

  11. Theoretical simulations on the antioxidant mechanism of naturally occurring flavonoid: A DFT approach

    Energy Technology Data Exchange (ETDEWEB)

    Praveena, R. [Department of Chemistry, Bannari Amman Institute of Technology, Sathyamangalam, Erode, Tamil Nadu (India); Sadasivam, K. [Department of Physics, Bannari Amman Institute of Technology, Sathyamangalam, Erode, Tamil Nadu (India)

    2016-05-06

    Synthetic antioxidants such as butylated hydroxyanisole (BHA) and butylated hydroxytoluene (BHT) are found to be toxic, hence non-carcinogenic naturally occurring radical scavengers especially flavonoids have gained considerable importance in the past two decades. In the present investigation, the radical scavenging activity of C-glycosyl flavonoids is evaluated using theoretical approach which could broaden its scope in therapeutic applications. Gas and solvent phase studies of structural and molecular characteristics of C-glycosyl flavonoid, isovitexin is investigated through hydrogen atom transfer mechanism (HAT), Electron transfer-proton transfer (ET–PT) and Sequential proton loss electron transfer (SPLET) by Density functional theory (DFT) using hybrid parameters. The computed values of the adiabatic ionization potential, electron affinity, hardness, softness, electronegativity and electrophilic index indicate that isovitexin possess good radical scavenging activity. The behavior of different –OH groups in polyphenolic compounds is assessed by considering electronic effects of the neighbouring groups and the overall geometry of molecule which in turn helps in analyzing the antioxidant capacity of the polyphenolic molecule. The studies indicate that the H–atom abstraction from 4’–OH site is preferred during the radical scavenging process. From Mulliken spin density analysis and FMOs, B–ring is found to be more delocalized center and capable of electron donation. Comparison of antioxidant activity of vitexin and isovitexin leads to the conclusion that isovitexin acts as a better radical scavenger. This is an evidence for the importance of position of glucose unit in the flavonoid.

  12. A conceptual dimension of language education: a Vigotskian approach

    Directory of Open Access Journals (Sweden)

    Mary Elizabeth Cerutti Rizzatti

    2016-01-01

    Full Text Available This article discusses the conceptual appropriation of language education, aiming to address two concerns: ‘What does it mean to educate through language?’, and ‘What is conceptual appropriation of language education?’. Hence, the article presented herein has been configured as a qualitative approach, gathering empirical data that composes the documentary units prepared by the Grupo de Pesquisa Cultura Escrita e Escolarização (Written Culture and Schooling Research Group. Data analysis is based on L.S. Vygotski’s Collected Works, translated from Russian to Spanish. The discussion results in an argumentation that favors capturing (or recapturing the aforementioned conceptual appropriation of language education, based on a configuration that effectively highlights inter-subjectivity. In order to delineate the proposed argument, it is necessary to problematize the following: (i taxonomic and/or normative approaches hidden behind social practices; (ii objectification paths leaning towards genres of discourse; (iii scientific approach applied to the grammatical treatment; and (iv denial of such treatment, from any perspective. The Vigotskian focus is based on an epistemic approach towards language education, thus, on the understanding that the correlation between daily and scientific concepts is a nodal issue inherent to the self-regulation process applicable to the use of language.

  13. Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches.

    Science.gov (United States)

    Li, Amanda; Muddana, Hari S; Gilson, Michael K

    2014-04-08

    Quantum mechanical (QM) calculations of noncovalent interactions are uniquely useful as tools to test and improve molecular mechanics force fields and to model the forces involved in biomolecular binding and folding. Because the more computationally tractable QM methods necessarily include approximations, which risk degrading accuracy, it is essential to evaluate such methods by comparison with high-level reference calculations. Here, we use the extensive Benchmark Energy and Geometry Database (BEGDB) of CCSD(T)/CBS reference results to evaluate the accuracy and speed of widely used QM methods for over 1200 chemically varied gas-phase dimers. In particular, we study the semiempirical PM6 and PM7 methods; density functional theory (DFT) approaches B3LYP, B97-D, M062X, and ωB97X-D; and symmetry-adapted perturbation theory (SAPT) approach. For the PM6 and DFT methods, we also examine the effects of post hoc corrections for hydrogen bonding (PM6-DH+, PM6-DH2), halogen atoms (PM6-DH2X), and dispersion (DFT-D3 with zero and Becke-Johnson damping). Several orders of the SAPT expansion are also compared, ranging from SAPT0 up to SAPT2+3, where computationally feasible. We find that all DFT methods with dispersion corrections, as well as SAPT at orders above SAPT2, consistently provide dimer interaction energies within 1.0 kcal/mol RMSE across all systems. We also show that a linear scaling of the perturbative energy terms provided by the fast SAPT0 method yields similar high accuracy, at particularly low computational cost. The energies of all the dimer systems from the various QM approaches are included in the Supporting Information, as are the full SAPT2+(3) energy decomposition for a subset of over 1000 systems. The latter can be used to guide the parametrization of molecular mechanics force fields on a term-by-term basis.

  14. Diversity Management Change Projects: In Need of Alternative Conceptual Approaches?

    Directory of Open Access Journals (Sweden)

    Christina Evans

    2012-09-01

    Full Text Available Drawing on a meta-analysis of an evaluation of a European Social Fund project aimed at enhancing employment opportunities for women in Information Technology, Electronic and Computing (ITEC, this paper critically debates how effectual a diversity management approach alone is as an underpinning rationale for change in the complex area of diversity. The paper draws on the experiences of ‘partner organizations’, gathered through interviews conducted during the evaluation stage of the project. The paper discusses some of the tensions experienced by partner organizations, thus providing new insights into why such projects are not as effectual as they might be. The paper concludes by presenting a case for the need to re-conceptualise how change as part of a wider diversity management approach might best be conceptualized. We suggest that a ‘systems approach’ could prove a more fruitful way of conceptualizing change of this nature given the inter-dependences between different organizations and institutions.

  15. Conceptual Challenges of the Systemic Approach in Understanding Cell Differentiation.

    Science.gov (United States)

    Paldi, Andras

    2018-01-01

    The cells of a multicellular organism are derived from a single zygote and genetically identical. Yet, they are phenotypically very different. This difference is the result of a process commonly called cell differentiation. How the phenotypic diversity emerges during ontogenesis or regeneration is a central and intensely studied but still unresolved issue in biology. Cell biology is facing conceptual challenges that are frequently confused with methodological difficulties. How to define a cell type? What stability or change means in the context of cell differentiation and how to deal with the ubiquitous molecular variations seen in the living cells? What are the driving forces of the change? We propose to reframe the problem of cell differentiation in a systemic way by incorporating different theoretical approaches. The new conceptual framework is able to capture the insights made at different levels of cellular organization and considered previously as contradictory. It also provides a formal strategy for further experimental studies.

  16. Identifying technology innovations for marginalized smallholders-A conceptual approach.

    Science.gov (United States)

    Malek, Mohammad Abdul; Gatzweiler, Franz W; Von Braun, Joachim

    2017-05-01

    This paper adds a contribution in the existing literature in terms of theoretical and conceptual background for the identification of idle potentials of marginal rural areas and people by means of technological and institutional innovations. The approach follows ex-ante assessment for identifying suitable technology and institutional innovations for marginalized smallholders in marginal areas-divided into three main parts (mapping, surveying and evaluating) and several steps. Finally, it contributes to the inclusion of marginalized smallholders by an improved way of understanding the interactions between technology needs, farming systems, ecological resources and poverty characteristics in the different segments of the poor, and to link these insights with productivity enhancing technologies.

  17. VLSI Architectures for Computing DFT's

    Science.gov (United States)

    Truong, T. K.; Chang, J. J.; Hsu, I. S.; Reed, I. S.; Pei, D. Y.

    1986-01-01

    Simplifications result from use of residue Fermat number systems. System of finite arithmetic over residue Fermat number systems enables calculation of discrete Fourier transform (DFT) of series of complex numbers with reduced number of multiplications. Computer architectures based on approach suitable for design of very-large-scale integrated (VLSI) circuits for computing DFT's. General approach not limited to DFT's; Applicable to decoding of error-correcting codes and other transform calculations. System readily implemented in VLSI.

  18. A facile approach towards synthesis, characterization, single crystal structure, and DFT study of 5-bromosalicylalcohol

    Energy Technology Data Exchange (ETDEWEB)

    Rastogi, Rupali, E-mail: rastogirupali@ymail.com [ITM University, Department of Chemistry (India); Tarannum, Nazia [Ch. Charan Singh University, Department of Chemistry (India); Butcher, R. J. [Howard University, Chemistry Department (United States)

    2016-03-15

    5-Bromosalicylalcohol was prepared by the interaction of NaBH{sub 4} and 5-bromosalicylaldehyde. The use of sodium borohydride makes the reaction easy, facile, economic and does not require any toxic catalyst. The compound is characterized by FTIR, {sup 1}H NMR, {sup 13}C NMR, TEM and ESI-mass spectra. Crystal structure is determined by single crystal X-ray analysis. Quantum mechanical calculations of geometries, energies and thermodynamic parameters are carried out using density functional theory (DFT/B3LYP) method with 6-311G(d,p) basis set. The optimized geometrical parameters obtained by B3LYP method show good agreement with experimental data.

  19. Social network approaches to leadership: an integrative conceptual review.

    Science.gov (United States)

    Carter, Dorothy R; DeChurch, Leslie A; Braun, Michael T; Contractor, Noshir S

    2015-05-01

    Contemporary definitions of leadership advance a view of the phenomenon as relational, situated in specific social contexts, involving patterned emergent processes, and encompassing both formal and informal influence. Paralleling these views is a growing interest in leveraging social network approaches to study leadership. Social network approaches provide a set of theories and methods with which to articulate and investigate, with greater precision and rigor, the wide variety of relational perspectives implied by contemporary leadership theories. Our goal is to advance this domain through an integrative conceptual review. We begin by answering the question of why-Why adopt a network approach to study leadership? Then, we offer a framework for organizing prior research. Our review reveals 3 areas of research, which we term: (a) leadership in networks, (b) leadership as networks, and (c) leadership in and as networks. By clarifying the conceptual underpinnings, key findings, and themes within each area, this review serves as a foundation for future inquiry that capitalizes on, and programmatically builds upon, the insights of prior work. Our final contribution is to advance an agenda for future research that harnesses the confluent ideas at the intersection of leadership in and as networks. Leadership in and as networks represents a paradigm shift in leadership research-from an emphasis on the static traits and behaviors of formal leaders whose actions are contingent upon situational constraints, toward an emphasis on the complex and patterned relational processes that interact with the embedding social context to jointly constitute leadership emergence and effectiveness. (c) 2015 APA, all rights reserved.

  20. Microcredit and the social determinants of health: a conceptual approach.

    Science.gov (United States)

    Salt, Rebekah

    2011-01-01

    Social determinants of health, such as human behavior, environment, and socioeconomics, contribute to health disparities at the individual and population levels. The association between socioeconomics and health is established, and it is acknowledged that people with a lower socioeconomic status experience poorer health. The impetus of microcredit programs is to provide financial alternatives for low-income populations, the majority of whom are women with limited or no access to traditional lending, to start small businesses, generate income, and progress toward self-sufficiency. The income-health link within the context of microcredit has been internationally acknowledged; however, there is scarce research in this area in the United States. This article presents a review of the conceptual approach used to explore the microcredit and health link from a public health nursing perspective. Establishing conceptual foundations can enhance research focused on targeted interventions aimed at lasting change in social and health status. Exploring the link between microcredit and health can enrich research efforts and may offer innovative strategies and interventions to improve health-promoting capacity in impoverished groups. © 2011 Wiley Periodicals, Inc.

  1. A descriptivist approach to trait conceptualization and inference.

    Science.gov (United States)

    Jonas, Katherine G; Markon, Kristian E

    2016-01-01

    In their recent article, How Functionalist and Process Approaches to Behavior Can Explain Trait Covariation, Wood, Gardner, and Harms (2015) underscore the need for more process-based understandings of individual differences. At the same time, the article illustrates a common error in the use and interpretation of latent variable models: namely, the misuse of models to arbitrate issues of causation and the nature of latent variables. Here, we explain how latent variables can be understood simply as parsimonious summaries of data, and how statistical inference can be based on choosing those summaries that minimize information required to represent the data using the model. Although Wood, Gardner, and Harms acknowledge this perspective, they underestimate its significance, including its importance to modeling and the conceptualization of psychological measurement. We believe this perspective has important implications for understanding individual differences in a number of domains, including current debates surrounding the role of formative versus reflective latent variables. (c) 2015 APA, all rights reserved).

  2. A minimalist approach to conceptualization of time in quantum theory

    International Nuclear Information System (INIS)

    Kitada, Hitoshi; Jeknić-Dugić, Jasmina; Arsenijević, Momir; Dugić, Miroljub

    2016-01-01

    Ever since Schrödinger, Time in quantum theory is postulated Newtonian for every reference frame. With the help of certain known mathematical results, we show that the concept of the so-called Local Time allows avoiding the postulate. In effect, time appears as neither fundamental nor universal on the quantum-mechanical level while being consistently attributable to every, at least approximately, closed quantum system as well as to every of its (conservative or not) subsystems. - Highlights: • The concept of universal time is an implicit assumption in the quantum foundations. • A minimalist approach to quantum foundations does not favor the universal time. • Rather the so-called concept of local time is emphasized as an alternative. • Hence a new mathematically consistent conceptualization of time in quantum physics.

  3. In Silico Screening, Alanine Mutation, and DFT Approaches for Identification of NS2B/NS3 Protease Inhibitors

    Directory of Open Access Journals (Sweden)

    R. Balajee

    2016-01-01

    Full Text Available To identify the ligand that binds to a target protein with high affinity is a nontrivial task in computer-assisted approaches. Antiviral drugs have been identified for NS2B/NS3 protease enzyme on the mechanism to cleave the viral protein using the computational tools. The consequence of the molecular docking, free energy calculations, and simulation protocols explores the better ligand. It provides in-depth structural insights with the catalytic triad of His51, Asp75, Ser135, and Gly133. The MD simulation was employed here to predict the stability of the complex. The alanine mutation has been performed and its stability was monitored by using the molecular dynamics simulation. The minimal RMSD value suggests that the derived complexes are close to equilibrium. The DFT outcome reveals that the HOMO-LUMO gap of Ligand19 is 2.86 kcal/mol. Among the considered ligands, Ligand19 shows the lowest gap and it is suggested that the HOMO of Ligand19 may transfer the electrons to the LUMO in the active regions. The calculated binding energy of Ligand19 using the DFT method is in good agreement with the docking studies. The pharmacological activity of ligand was performed and satisfies Lipinski rule of 5. Moreover, the computational results are compared with the available IC50 values of experimental results.

  4. Vibrational spectroscopic and non-linear optical activity studies on nicotinanilide : A DFT approach

    Science.gov (United States)

    Premkumar, S.; Jawahar, A.; Mathavan, T.; Dhas, M. Kumara; Benial, A. Milton Franklin

    2015-06-01

    The molecular structure of nicotinanilide was optimized by the DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The first order hyperpolarizability of the molecule was calculated, which exhibits the higher nonlinear optical activity. The natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction, which leads to the higher nonlinear optical activity of the molecule. The Frontier molecular orbitals analysis of the molecule shows that the delocalization of electron density occurs within the molecule. The lower energy gap indicates that the hydrogen bond formation between the charged species. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculation using the VEDA 4.0 program and the corresponding vibrational spectra were simulated. Hence, the nicotinanilide molecule can be a good candidate for second-order NLO material.

  5. Conformational, vibrational spectroscopic and quantum chemical studies on 5-methoxyindole-3-carboxaldehyde: A DFT approach

    Science.gov (United States)

    Jeyaseelan, S. Christopher; Hussain, Shamima; Premkumar, R.; Rekha, T. N.; Benial, A. Milton Franklin

    2018-04-01

    Indole and its derivatives are considered as good ligands for various disease causing proteins in human because of presence of the single nitrogen atom. In the present study, the potential energy surface scan was performed for the most stable molecular structure of the 5-Methoxyindole-3-carboxaldehyde (MICA) molecule. The most stable molecular structure was optimized by DFT/B3LYP method with 6-311G++ (d, p) basis set using Gaussian 09 program package. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculations using VEDA 4.0 program. The Frontier molecular orbitals analysis was performed and related molecular propertieswere calculated. The possible electrophilic and nucleophilic reactive sites of the molecule were studied using molecular electrostatic potential analysis, which confirms the bioactivity of the molecule. The natural bond orbital analysis was also performed to confirm the bioactivity of the title molecule.

  6. The adsorption and dissociation of water molecule on goethite (010) surface: A DFT approach

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Long, E-mail: shuweixia@ouc.edu.cn [Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, Ocean University of China, College of Chemistry and Chemical Engineering (China); Xiu, Fangyuan [Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, Ocean University of China, College of Chemistry and Chemical Engineering (China); Qiu, Meng [Qingdao Institute of Bioenergy and Bioprocess Technology (China); Xia, Shuwei; Yu, Liangmin [Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, Ocean University of China, College of Chemistry and Chemical Engineering (China)

    2017-01-15

    Graphical abstract: The optimized structure of hydrated goethite (010) surface with medium water coverage (water density about 6.7 H{sub 2}O/nm{sup 2}). - Highlights: • Stable adsorption and dissociation structure of H{sub 2}O on goethite (010) surface was investigated by DFT. • Reasonable path for water dissociation was proposed by transitional state analysis. • The mechanism of water adsorption on goethite and binding nature were revealed by PDOS. - Abstract: Using density functional theory (DFT) calculation, we investigate the configuration, stability and electronic properties of fresh cleaved (010) goethite surface (Pnma) and this surface exposed to water monolayer at low, medium and high coverage. Water is predicted to be chemisorbed to the surface, together with the surface reconstruction. The interaction energy of the most stable configuration of both low and medium coverage per water molecule is almost the same (−1.17 eV), while that of high coverage is much lower (less than 1.03 eV). It indicates that highly hydrated surface is less stable. PDOS analysis reveals the adsorption of H{sub 2}O is due to the formation of Fe−O bond, caused by overlapping of Fe's 3d and O's 2p orbitals. Dissociation processes at low and medium water coverage are non-spontaneous; while at high coverage, it can undertake spontaneously both thermodynamically and dynamically. The dissociation paths of all three water coverage are the similar. The proton from one adsorbed water is likely to dissociate to bind to the vicinal surface μ{sub 3}−O as an intermediate product; the proton belonged to μ{sub 3}−O transferred to the neighbor surface μ{sub 2}−O as the dissociative configuration.

  7. A case of choking phobia: towards a conceptual approach.

    Science.gov (United States)

    Lopes, Rui; Melo, Raquel; Curral, Rosário; Coelho, Rui; Roma-Torres, António

    2014-03-01

    Choking phobia, also known as phagophobia or swallowing phobia is an uncommon clinical entity that has been underappreciated and is included in the new DSM-5 and upcoming ICD-11 diagnostic category of avoidant/restrictive food intake disorder. Phenomenologically distinct from other eating disorders, it is characterized by the phobic stimulus of swallowing that results in the avoidance of food or drinks, and ultimately to low weight, social withdrawal, anxiety and depression states. Its prevalence and long-term course on the general population still needs to be determined, probably reflecting years of indefiniteness regarding its nosology and by the absence of a clear set of diagnostic criteria. We present a clinical case of choking phobia in a 32-year-old male patient after an episode of choke when eating chicken. An early diagnosis and distinction from other eating disorders is important for proper treatment and fundamental for prognosis. We also make a thorough revision on literature in clinical features, differential diagnosis and treatment approaches, suggesting a conceptual approach for choking phobia as a clinical spectrum settled by different degrees of phobic subtypes, which may depend on a varied number of clinical variables.

  8. USI: a fast and accurate approach for conceptual document annotation.

    Science.gov (United States)

    Fiorini, Nicolas; Ranwez, Sylvie; Montmain, Jacky; Ranwez, Vincent

    2015-03-14

    Semantic approaches such as concept-based information retrieval rely on a corpus in which resources are indexed by concepts belonging to a domain ontology. In order to keep such applications up-to-date, new entities need to be frequently annotated to enrich the corpus. However, this task is time-consuming and requires a high-level of expertise in both the domain and the related ontology. Different strategies have thus been proposed to ease this indexing process, each one taking advantage from the features of the document. In this paper we present USI (User-oriented Semantic Indexer), a fast and intuitive method for indexing tasks. We introduce a solution to suggest a conceptual annotation for new entities based on related already indexed documents. Our results, compared to those obtained by previous authors using the MeSH thesaurus and a dataset of biomedical papers, show that the method surpasses text-specific methods in terms of both quality and speed. Evaluations are done via usual metrics and semantic similarity. By only relying on neighbor documents, the User-oriented Semantic Indexer does not need a representative learning set. Yet, it provides better results than the other approaches by giving a consistent annotation scored with a global criterion - instead of one score per concept.

  9. Molecular interactions in the complexes of toluene with butyronitrile: A DFT approach

    Science.gov (United States)

    Karthick, N. K.; Arivazhagan, G.

    2018-04-01

    Density Functional Theory (DFT) has been employed to investigate the self association of butyronitrile and the heterointeractions in the 1:2 (toluene: butyronitrile) and 1:1 complexes of toluene with butyronitrile. For this investigation the B3LYP functional with Grimme's dispersion correction (D3) term and ωB97XD functionals were used. The theoretical frequency analysis shows the unsuitability of B3LYP with D3 for the present investigation. Therefore, Natural Bonding Orbital analysis was done at the functional ωB97XD. It is found through this work that only the methylene hydrogens of butyronitrile are responsible for the self association among the butyronitrile molecules. In 1:1 complex, the red shift in the butyronitrile methyl asymmetric stretching mode is not due to the active participation of this group in heterointeractions and it is solely due to the other interactions happening in its vicinity. Only the interaction (TOL) C - H ⋯ N(BN) is present in the complex. In 1:2 complex the butyronitrile methyl/methylene hydrogens interact with the delocalized electron cloud of toluene and the toluene hydrogens interact with the butyronitrile nitrogen. Comparison of interaction energies shows that the stability of 1:2 complex is more than that of butyronitrile dimer and 1:1 complex.

  10. Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach

    Energy Technology Data Exchange (ETDEWEB)

    Asath, R. Mohamed; Premkumar, S.; Mathavan, T.; Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com [Department of Physics, N.M.S.S.V.N College, Madurai-625019, Tamilnadu (India); Rekha, T. N. [PG & Research Department of Physics, Lady Doak College, Madurai 625002, Tamilnadu (India); Jawahar, A. [Department of Chemistry, N.M.S.S.V.N College, Madurai-625019, Tamilnadu (India)

    2016-05-23

    The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase and liquid phase (ethanol) and the π to π* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.

  11. Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach

    Science.gov (United States)

    Asath, R. Mohamed; Premkumar, S.; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin

    2016-05-01

    The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase and liquid phase (ethanol) and the л to л* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.

  12. New approaches to optimization in aerospace conceptual design

    Science.gov (United States)

    Gage, Peter J.

    1995-01-01

    Aerospace design can be viewed as an optimization process, but conceptual studies are rarely performed using formal search algorithms. Three issues that restrict the success of automatic search are identified in this work. New approaches are introduced to address the integration of analyses and optimizers, to avoid the need for accurate gradient information and a smooth search space (required for calculus-based optimization), and to remove the restrictions imposed by fixed complexity problem formulations. (1) Optimization should be performed in a flexible environment. A quasi-procedural architecture is used to conveniently link analysis modules and automatically coordinate their execution. It efficiently controls a large-scale design tasks. (2) Genetic algorithms provide a search method for discontinuous or noisy domains. The utility of genetic optimization is demonstrated here, but parameter encodings and constraint-handling schemes must be carefully chosen to avoid premature convergence to suboptimal designs. The relationship between genetic and calculus-based methods is explored. (3) A variable-complexity genetic algorithm is created to permit flexible parameterization, so that the level of description can change during optimization. This new optimizer automatically discovers novel designs in structural and aerodynamic tasks.

  13. Community Collectivism: A social dynamic approach to conceptualizing culture

    Science.gov (United States)

    Postmes, Tom; Stroebe, Katherine

    2017-01-01

    Culture shapes individuals, but the measurement of cultural differences has proven a challenge. Traditional measures of cultural values focus on individual perceptions. We suggest that values are established and maintained within social communities of proximate others, such as the family and its social environment. Within such communities, values serve to maintain collective harmony whilst preserving individual agency. From a social-dynamic analysis of communities, we infer that community values of loyalty regulate individual commitment, values of honor regulate norm compliance, and values of group hierarchy maintain a division of labor. In addition, communities may regulate the ways in which individuals have independent agency. A new scale to measure these values was validated in four studies (N = 398, 112, 465 and 111) among Dutch (religious and non-religious), Turkish-Dutch, Surinamese and Turkish groups. Values and practices were measured at the level of the individual (‘What do you value?’) and at the level of the perceived community (‘What does your community value?’). Results show that, unlike individual-level measures of individualism/collectivism, this scale has excellent reliability, differentiates between cultural groups, and has predictive validity for future (voting) behavior. This approach provides a new way of conceptualizing culture, a new measure of collectivism and new insights into the role of proximate others in shaping culture. PMID:28957447

  14. Conceptual approaches to international cooperation between higher education institutions

    Directory of Open Access Journals (Sweden)

    Tetiana Obolenska

    2016-12-01

    Full Text Available The existing conceptual and technological approaches to the organization and implementation of international cooperation between higher education institutions with the performance of international accreditation based on education quality system have been characterized in complex, considering the key trends of internationalization of higher education. Priority strategies of higher education internationalization and types of international academic cooperation between universities regarding education services were defined. It has been substantiated that the most important manifestation of higher education internationalization is international cooperation between universities regarding rendering education services, while the highest level of internationalization of this service is joint educational programs. A complex analysis of international accreditation requirements to joint education programs was made on the basis of the system of education quality improvement, its advantages were proven and its distinct features that influence the choice and substantiation of international cooperation, marketing and branding of individual programs were characterized. Technology of international accreditation for joint programs was detailed. Special attention was paid to the practical component of launching joint degree programs between Ukrainian and foreign higher education institutions. The experience of joint master’s degree programs of Kyiv National Economic University named after Vadym Hetman and the University of Redlands Business School (California, USA was analyzed.

  15. Community Collectivism: A social dynamic approach to conceptualizing culture.

    Directory of Open Access Journals (Sweden)

    Birol Akkuş

    Full Text Available Culture shapes individuals, but the measurement of cultural differences has proven a challenge. Traditional measures of cultural values focus on individual perceptions. We suggest that values are established and maintained within social communities of proximate others, such as the family and its social environment. Within such communities, values serve to maintain collective harmony whilst preserving individual agency. From a social-dynamic analysis of communities, we infer that community values of loyalty regulate individual commitment, values of honor regulate norm compliance, and values of group hierarchy maintain a division of labor. In addition, communities may regulate the ways in which individuals have independent agency. A new scale to measure these values was validated in four studies (N = 398, 112, 465 and 111 among Dutch (religious and non-religious, Turkish-Dutch, Surinamese and Turkish groups. Values and practices were measured at the level of the individual ('What do you value?' and at the level of the perceived community ('What does your community value?'. Results show that, unlike individual-level measures of individualism/collectivism, this scale has excellent reliability, differentiates between cultural groups, and has predictive validity for future (voting behavior. This approach provides a new way of conceptualizing culture, a new measure of collectivism and new insights into the role of proximate others in shaping culture.

  16. Community Collectivism: A social dynamic approach to conceptualizing culture.

    Science.gov (United States)

    Akkuş, Birol; Postmes, Tom; Stroebe, Katherine

    2017-01-01

    Culture shapes individuals, but the measurement of cultural differences has proven a challenge. Traditional measures of cultural values focus on individual perceptions. We suggest that values are established and maintained within social communities of proximate others, such as the family and its social environment. Within such communities, values serve to maintain collective harmony whilst preserving individual agency. From a social-dynamic analysis of communities, we infer that community values of loyalty regulate individual commitment, values of honor regulate norm compliance, and values of group hierarchy maintain a division of labor. In addition, communities may regulate the ways in which individuals have independent agency. A new scale to measure these values was validated in four studies (N = 398, 112, 465 and 111) among Dutch (religious and non-religious), Turkish-Dutch, Surinamese and Turkish groups. Values and practices were measured at the level of the individual ('What do you value?') and at the level of the perceived community ('What does your community value?'). Results show that, unlike individual-level measures of individualism/collectivism, this scale has excellent reliability, differentiates between cultural groups, and has predictive validity for future (voting) behavior. This approach provides a new way of conceptualizing culture, a new measure of collectivism and new insights into the role of proximate others in shaping culture.

  17. CONCEPTUAL APPROACHES TO FORMING MECHANISM OF INVESTMENT SAFETY REALIZATION

    Directory of Open Access Journals (Sweden)

    Vladimir Talover

    2016-11-01

    Full Text Available The purpose of the paper is theoretical justification of theoretical approaches while developing the mechanism of the state investment safety. The tasks of the system of the national economy investment safety are the following: developing investment potential, creating favourable investment climate, forming mechanisms of stable investment activity in the key branches of economy. At the same time, it should also be noted that the complex approach that would allow sufficiently justifying and practically solve the problems of defining indicators, factors of the investment policy and directions of its assurance in realization of the mechanism of investment policy is not sufficiently developed nowadays. This fact determines research topicality. The issue of assuring investment safety is of a special importance in Ukraine that has to assure market economy development, to overcome deformations in the economy structure, to renew products and production apparatus in the industry, to master new kinds of activities. Methodology. The survey is based on the generalization and development of views of the scientific-economic schools, uses approaches of the international agencies and recommendation and normative materials of Ukraine concerning realization of the state investment policy as a totality of interrelated levels and subsystems that allows establishing main functions of the investment safety system. Results of the survey shows that the mechanism of investment safety includes some kinds, forms and methods of organizing investment relations and investment activity, ways of their quantitative determination and establishing interdependence. The concept of investment policy is based on the complex approach and includes the blocks which are locally structured in such way that they allow forming adequate system of its indicators and conducting monitoring of their changes under the influence of the determined factors. The peculiarities and elements of

  18. An approach based on genetic algorithms and DFT for studying clusters: (H2O) n (2 ≤ n ≤ 13) cluster analysis

    International Nuclear Information System (INIS)

    Sabato de Abreu e Silva, Elcio; Anderson Duarte, Helio; Belchior, Jadson Claudio

    2006-01-01

    The present work proposes the application of a genetic algorithm (GA) for determining global minima to be used as seeds for a higher level ab initio method analysis such as density function theory (DFT). Water clusters ((H 2 O) n (2 ≤ n ≤ 13)) are used as a test case and for the initial guesses four empirical potentials (TIP3P, TIP4P, TIP5P and ST2) were considered for the GA calculations. Two types of analysis were performed namely rigid (DFT R M) and non rigid (DFT N RM) molecules for the corresponding structures and energies. For the DFT analysis, the PBE exchange correlation functional and the large basis set A-PVTZ have been used. All structures and their respective energies calculated through the GA method, DFT R M and DFT N RM are compared and discussed. The proposed methodology showed to be very efficient in order to have quasi accurate global minima on the level of ab initio calculations and the data are discussed in the light of previously published results with particular attention to ((H 2 O) n (2 ≤ n ≤ 13)) clusters. The results suggest that the stabilization energy error for the empirical potentials used are additive with respect to the cluster size, roughly 0.5 kcal mol -1 per water molecule after ZPE correction. Finally, the approach of using GA/empirical potential structures as starting point for ab initio optimization methods showed to be a computationally manageable strategy to explore the potential energy surface of large systems at quantum level. In conclusion, this work proposes an alternative approach to accurately study properties of larger systems in a very efficient manner

  19. An approach based on genetic algorithms and DFT for studying clusters: (H{sub 2}O) {sub n} (2 {<=} n {<=} 13) cluster analysis

    Energy Technology Data Exchange (ETDEWEB)

    Sabato de Abreu e Silva, Elcio [Departamento de Quimica - ICEx, Universidade Federal de Minas Gerais, Av. Antonio Carlos 6627, Pampulha (31.270-901) Belo Horizonte, Minas Gerias (Brazil); Anderson Duarte, Helio [Departamento de Quimica - ICEx, Universidade Federal de Minas Gerais, Av. Antonio Carlos 6627, Pampulha (31.270-901) Belo Horizonte, Minas Gerias (Brazil); Belchior, Jadson Claudio [Departamento de Quimica - ICEx, Universidade Federal de Minas Gerais, Av. Antonio Carlos 6627, Pampulha (31.270-901) Belo Horizonte, Minas Gerias (Brazil)], E-mail: jadson@ufmg.br

    2006-04-21

    The present work proposes the application of a genetic algorithm (GA) for determining global minima to be used as seeds for a higher level ab initio method analysis such as density function theory (DFT). Water clusters ((H{sub 2}O) {sub n} (2 {<=} n {<=} 13)) are used as a test case and for the initial guesses four empirical potentials (TIP3P, TIP4P, TIP5P and ST2) were considered for the GA calculations. Two types of analysis were performed namely rigid (DFT{sub R}M) and non rigid (DFT{sub N}RM) molecules for the corresponding structures and energies. For the DFT analysis, the PBE exchange correlation functional and the large basis set A-PVTZ have been used. All structures and their respective energies calculated through the GA method, DFT{sub R}M and DFT{sub N}RM are compared and discussed. The proposed methodology showed to be very efficient in order to have quasi accurate global minima on the level of ab initio calculations and the data are discussed in the light of previously published results with particular attention to ((H{sub 2}O) {sub n} (2 {<=} n {<=} 13)) clusters. The results suggest that the stabilization energy error for the empirical potentials used are additive with respect to the cluster size, roughly 0.5 kcal mol{sup -1} per water molecule after ZPE correction. Finally, the approach of using GA/empirical potential structures as starting point for ab initio optimization methods showed to be a computationally manageable strategy to explore the potential energy surface of large systems at quantum level. In conclusion, this work proposes an alternative approach to accurately study properties of larger systems in a very efficient manner.

  20. Exploring the sensitivity of ZnO nanotubes to tyrosine nitration: A DFT approach

    International Nuclear Information System (INIS)

    Maddahi, Pari Sadat; Shahtahmassebi, Nasser; Rezaee Roknabadi, Mahmood; Moosavi, Fatemeh

    2016-01-01

    Due to association of protein tyrosine nitration (PTN) with development of some serious human disorders and diseases, in this paper, the possible applications of ZnO-based nanobiosensors in nitrated tyrosine (nTyr) detection were explored within the density functional framework. With this motivation, the interaction of nTyr with ZnO single walled nanotubes via all possible active sites of nTyr was investigated. The results show the tendency of nTyr to interact through its nitro site (forming nitro-site configuration) with ZnO SWNTs as it has the highest binding energy; while, the charge–solvent configuration involving the interaction of nTyr's phenolic ring has the second place in terms of binding energy magnitude. Regardless of which active site contributes in interaction, the binding energies exhibit an ascending trend with decrease of SWNTs' curvature. Electronic properties analysis indicates that nTyr interaction via its nitro group results in formation of some flat bands inside the band gap region leading to significant reduction of overall band gap energy. Similar behavior is also observed in charge–solvent configuration but the band gap energy is larger. These red shifts are mainly attributed to contribution of 2p orbitals of species present in nTyr. Also, the hybridization of 3d orbital of Zn atom with 2p orbitals of nitro group atomic species is found responsible for bonding formation in bioconjugated system possessing the highest binding energy. Comparison of the electronic band structure of ZnO SWNT–Tyr with that of ZnO SWNT–nTyr indicates the sensitivity of ZnO SWNTs toward tyrosine nitration hence, a considerable change in its optical spectra is expectable. This introduces ZnO SWNTs as a promising candidate for PTN detection. - Highlights: • Physical properties of ZnO SWNT conjugated with nTyr is studied by DFT method. • nTyr prefers to interact with ZnO SWNTs via the nitro site. • An ascending trend is observed in binding energy by

  1. Exploring the sensitivity of ZnO nanotubes to tyrosine nitration: A DFT approach

    Energy Technology Data Exchange (ETDEWEB)

    Maddahi, Pari Sadat [Department of Physics, Ferdowsi University of Mashhad, Mashhad (Iran, Islamic Republic of); Nanoresearch Center, Ferdowsi University of Mashhad, Mashhad (Iran, Islamic Republic of); Shahtahmassebi, Nasser, E-mail: Nasser@um.ac.ir [Department of Physics, Ferdowsi University of Mashhad, Mashhad (Iran, Islamic Republic of); Nanoresearch Center, Ferdowsi University of Mashhad, Mashhad (Iran, Islamic Republic of); Rezaee Roknabadi, Mahmood [Department of Physics, Ferdowsi University of Mashhad, Mashhad (Iran, Islamic Republic of); Moosavi, Fatemeh [Department of Chemistry, Ferdowsi University of Mashhad, Mashhad (Iran, Islamic Republic of)

    2016-05-27

    Due to association of protein tyrosine nitration (PTN) with development of some serious human disorders and diseases, in this paper, the possible applications of ZnO-based nanobiosensors in nitrated tyrosine (nTyr) detection were explored within the density functional framework. With this motivation, the interaction of nTyr with ZnO single walled nanotubes via all possible active sites of nTyr was investigated. The results show the tendency of nTyr to interact through its nitro site (forming nitro-site configuration) with ZnO SWNTs as it has the highest binding energy; while, the charge–solvent configuration involving the interaction of nTyr's phenolic ring has the second place in terms of binding energy magnitude. Regardless of which active site contributes in interaction, the binding energies exhibit an ascending trend with decrease of SWNTs' curvature. Electronic properties analysis indicates that nTyr interaction via its nitro group results in formation of some flat bands inside the band gap region leading to significant reduction of overall band gap energy. Similar behavior is also observed in charge–solvent configuration but the band gap energy is larger. These red shifts are mainly attributed to contribution of 2p orbitals of species present in nTyr. Also, the hybridization of 3d orbital of Zn atom with 2p orbitals of nitro group atomic species is found responsible for bonding formation in bioconjugated system possessing the highest binding energy. Comparison of the electronic band structure of ZnO SWNT–Tyr with that of ZnO SWNT–nTyr indicates the sensitivity of ZnO SWNTs toward tyrosine nitration hence, a considerable change in its optical spectra is expectable. This introduces ZnO SWNTs as a promising candidate for PTN detection. - Highlights: • Physical properties of ZnO SWNT conjugated with nTyr is studied by DFT method. • nTyr prefers to interact with ZnO SWNTs via the nitro site. • An ascending trend is observed in binding

  2. An Actor's Approach to Management Conceptual framework and company practices

    DEFF Research Database (Denmark)

    of Contents Foreword: Actor-based managemet - long-term and sustainable management (Bo Prangsgaard) Chapter 1. Introduction (Morten Jakobsen, Inga-Lill Johansson & Hanne Nørreklit) Chapter 2. Actors and reality: a conceptual framework for creative governance (Lennart Nørreklit) Chapter 3. An actor...

  3. A Constructive Conceptual Approach to Strategic Performance Measurement

    DEFF Research Database (Denmark)

    Mitchell, Falconer; Nielsen, Lars Bråd; Nørreklit, Hanne

    This paper focuses on identifying the key characteristics of a good strategic performance. It does this from a conceptual base founded in the paradigm of pragmatic constructivism. This involves analysing real world activities such as strategy setting and implementation in terms of the facts on wh...

  4. The Effect of a Conceptual Change Approach on Understanding of Students' Chemical Equilibrium Concepts

    Science.gov (United States)

    Atasoy, Basri; Akkus, Huseyin; Kadayifci, Hakki

    2009-01-01

    The purpose of this study was to compare the effects of a conceptual change approach over traditional instruction on tenth-grade students' conceptual achievement in understanding chemical equilibrium. The study was conducted in two classes of the same teacher with participation of a total of 44 tenth-grade students. In this study, a…

  5. Interactive Digital Storytelling: Towards a Hybrid Conceptual Approach

    OpenAIRE

    Spierling, Ulrike

    2005-01-01

    1 Introduction In this contribution, Interactive Digital Storytelling is viewed as a hybrid form of game design and cinematic storytelling for the understanding and making of future learning and entertainment applications. The paper shall present formal design models that provide a conceptual bridge between both traditional linear narrative techniques as well as agent-based emergent conversations with virtual characters. In summary, a theoretical classification of thinking models for authors ...

  6. Designing courses for the Internet. A conceptual approach.

    Science.gov (United States)

    Carlton, K H; Ryan, M E; Siktberg, L L

    1998-01-01

    One current higher education paradigm shift is the movement from traditional classroom settings and interactive television satellite transmission to course and program delivery via the World Wide Web (WWW). The authors describe the experiences of faculty in reconceptualizing and redesigning course and program delivery via the Internet. An electronic "template" has been collaboratively developed by multidisciplinary university partners to facilitate this work. The template incorporates an advanced nursing practice conceptual framework based on American Association of Colleges of Nursing (AACN) core educational essentials for advanced practice combined with a continuum of electronic course tools. Strategies, tools, and applications are discussed.

  7. Dynamic capabilities and innovation management: a conceptual approach

    Directory of Open Access Journals (Sweden)

    Jose Javier Aguilar Zambrano

    2006-07-01

    Full Text Available Organizational capabilities are those behavioral routines oriented to develop a specific task (NELSON; WINTER, 1982. These capabilities define what the company knows to do and how must to do it. Nevertheless, the repetitive character of these capabilities could be producing stopped processes (METCALFE, 1995 which both limit the generation of new capabilities and diminishing the dynamism in the production, reproduction and reconfiguration of new capabilities (TEECE; PISANO, 1997. This article compares and analyzes different theoretical-conceptual perspectives for generation and reconfiguration of technological capabilities within an organization. Additionally this article suggests that dynamic capabilities to make feasible innovation processes within an organization. The general concept of dynamic capacities will be used like driver of changes to produce and reconfigurate capabilities in the organization. The glance of the dynamic capabilities allows understanding the complexity of the creation, development and use of capabilities. This understanding could constitute material fundamental to manage learning processes and organizational change oriented to innovation.

  8. A conceptual approach to the development of motivational strategies.

    Science.gov (United States)

    Wong, J; Wong, S; Mensah, L L

    1983-03-01

    Teachers in both general and professional education are well aware of the importance of motivation as the basis of effective teaching. Heidgerken maintains that a major problem that faces nursing educators is to select the right type of motivation and to know how to effect motivation. The authors propose a conceptual model for developing strategies to deal with motivational problems. This model is an application of Vroom's value/expectancy theory and Rotter's social learning theory, and is based on the premise that nursing faculty are in strategic positions to enhance student motivation for learning by manipulating variables that are believed to influence motivation. These suggested strategies include: enhancing student's need value by rewarding them with rewards that they value the most; increasing student's perceptions of a strong link between performance and rewards; providing students with consistent and clear role perceptions; improving student satisfaction towards learning.

  9. A CONCEPTUAL REVIEW ON LINGUISTIC APPROACHES OF IDENTITY INVESTIGATION

    Directory of Open Access Journals (Sweden)

    Meinarni Susilowati

    2014-12-01

    Full Text Available Identity has been a blossoming issue in different fields. The intensity of investigating identity has stimulated the diverse methods and approaches to study identity from different angles. This paper discusses the how identity can be investigated from three different linguistic approaches, sociolinguistics, discourse analysis, and sociocultural linguistics approach. The practicality of these three approaches is explored to detect the nature of identity which is fluid, multiple, fragmented, socially, culturally, historically, religiously, and politically constructed and emerges within interactions. More space, however, is invested for elaborating the five principles of sociocultural linguistic approach due to its flexibility and multidimension of the approach. Empirical data is provided for proving its practicality for identity investigation. Further areas of investigation is given at the last part of the paper.

  10. Protocol: developing a conceptual framework of patient mediated knowledge translation, systematic review using a realist approach

    OpenAIRE

    Wiljer David; Webster Fiona; Brouwers Melissa C; Légaré France; Gagliardi Anna R; Badley Elizabeth; Straus Sharon

    2011-01-01

    Abstract Background Patient involvement in healthcare represents the means by which to achieve a healthcare system that is responsive to patient needs and values. Characterization and evaluation of strategies for involving patients in their healthcare may benefit from a knowledge translation (KT) approach. The purpose of this knowledge synthesis is to develop a conceptual framework for patient-mediated KT interventions. Methods A preliminary conceptual framework for patient-mediated KT interv...

  11. Conceptualizing Stakeholders' Perceptions of Ecosystem Services: A Participatory Systems Mapping Approach

    Science.gov (United States)

    Lopes, Rita; Videira, Nuno

    2015-12-01

    A participatory system dynamics modelling approach is advanced to support conceptualization of feedback processes underlying ecosystem services and to foster a shared understanding of leverage intervention points. The process includes systems mapping workshop and follow-up tasks aiming at the collaborative construction of causal loop diagrams. A case study developed in a natural area in Portugal illustrates how a stakeholder group was actively engaged in the development of a conceptual model depicting policies for sustaining the climate regulation ecosystem service.

  12. IS ENVIRONMENTAL ALIGNMENT AND BUSINESS PERFORMANCE: A CONCEPTUAL APPROACH

    Directory of Open Access Journals (Sweden)

    K. Garg

    2012-01-01

    Full Text Available

    ENGLISH ABSTRACT: This paper proposes a conceptual model termed "IS environmental alignment" that focuses on the support provided by IS strategy to minimize the gap between perceived environmental uncertainty and realized/objective environmental conditions. The model uses the Chan et al [9] alignment measurement method to measure IS strategic alignment as it provides a quantitative measure. In due course the proposed model would be tested in industry and would examine the affect of IS environmental alignment on business performance. The implication of the model lies in the effective use of deployed IS systems by organizations.

    AFRIKAANSE OPSOMMING: 'n Konsepmodel word voorgelê wat handel oor "IS-omgewingsaanpassing". IS-strategie-ondersteuning by die minimisering van die gaping tussen waargenome omgewingsonsekerheid en gerealiseerde/objektiewe omgewingstoestande. Die model maak gebruik van die Chan et al [9] aanpassingsmeetmetode om IS-strategie-aanpassing op 'n kwantitatiewe basis te bepaal. Met die verloop van tyd sal die konsepmodel in die praktyk getoets word om te toon hoe IS-strategie-aanpassing sakevertoning affekteer. Die effektiewe ontplooiing van IS-stelsels by ondernemings word voorgehou.

  13. Conceptualizing the Organizational Role of Technical Communicators: A Systems Approach.

    Science.gov (United States)

    Harrison, Teresa M.; Debs, Mary Beth

    1988-01-01

    Uses a systems approach to organizational theory to argue that technical communicators function as "boundary spanners," who make sense of and disseminate information required for coordination between organizational groups, and for effective responses to the environment. (JAD)

  14. [Criteria catalogue to systematize conceptual approaches in universal prevention of childhood overweight : Methodological approach and first results].

    Science.gov (United States)

    Babitsch, Birgit; Geene, Raimund; Hassel, Holger; Kliche, Thomas; Bacchetta, Britta; Baltes, Simon; Nold, Sandra; Rosenfeldt, Daniel

    2016-11-01

    Overweight and obesity are serious health risks for children and adolescents. Hence, various prevention projects have been initiated and implemented. Until now, a systematic overview of interventions in different settings has been lacking. The aim of the "Prevention of child overweight" project (SkAP-project) is to prepare a systematic overview of the conceptual approaches used in universal prevention of overweight among children and adolescents. First of all, a comprehensive criteria catalogue will be developed based on systematic searches. In the next step the criteria catalogue will be applied to identify and characterize conceptual approaches. Criteria to describe conceptual approaches as well as determinants of childhood overweight were determined by systematic searches. The searches included relevant data bases and were further expanded by internet and hand search. Three settings (kindergarten, school and communities) and families are addressed by the systematic searches. Additional non-setting specific searches were conducted. A comprehensive criteria catalogue was developed, which allows a detailed analysis of conceptual approaches. This catalogue covers further quality criteria as well as determinants of childhood overweight. Currently, the criteria catalogue is being employed. Although the detailed analysis of conceptual approaches can be regarded as advantage of the criteria catalogue, there are also some limitations, such as the lack of necessary information provided in publications. Overall, the application will reveal an overview regarding universal prevention in childhood overweight, which is still lacking, and will support development in this field.

  15. A conceptual model of people's approach to sanitation

    International Nuclear Information System (INIS)

    Avvannavar, Santosh M.; Mani, Monto

    2008-01-01

    Sanitation is a term primarily used to characterize the safe and sound handling (and disposal) of human excreta - or simply, people's approach to take-care of their (unavoidable) primal urge. According to the recent Human Development Report 2006 Global access to proper sanitation stands at approximately 58% with 37% being a conservative estimate both for South Asia and Sub-Saharan Africa. Various multi-million dollar sanitation programmes the world over have had little success, often due to inadequate understanding of people's sanitation approach. Sanitation approach includes the perception, feel and practices involved in satisficing the primal need to defecate and urinate (and their disposal). This paper presents a structure to understand the nature of psycho-socio-economic influences that determine societal approach to sanitation. Societies across the globe have evolved imbibing diverse influences attributed to the local environment, religion, cultural practices, war, etc. While a civilization's living environment reflects these influences in their built-environment characteristics, the influences are often deep-rooted and can be traced to the way the community members satisfice their need to defecate and urinate (sanitation approach). The objective of this paper is to trace the various approaches that diverse societies/civilizations, over time, across the world have had towards sanitation, and present a structure to articulate and understand determining factors. Sanitation also involves other domestic (solid and liquid) waste disposal but in the context of this paper the scope of sanitation has been restricted to human excreta alone. The structure presented and discussed in this paper would be useful in understanding a community better in terms of providing appropriate sanitation. It is hoped that this structure be considered as a basis for further refinement and detailed research into each of the factors determining people's sanitation approach

  16. CSR Integration into the Financial Economy: A Conceptual Approach

    Directory of Open Access Journals (Sweden)

    Georgiana - Loredana FRECEA

    2016-06-01

    Full Text Available Corporate social responsibility is a complex concept and its design integrates economic, social and environmental issues, pointing out the operational effects on a voluntary basis. It is considered a strategic point in the actual evolution of the economy, due to the financial market dynamism, being identified a critical correlation between financial crises and corporate social responsibility. The main purpose of this paper is to synthesize, through a literature review, the multiple dimensions of CSR, with a special emphasis on the theoretical approach. In order to provide a coherent overview on the banking CSR, it will be proposed a division of the CSR theories according to: (1 the ethical approach, (2 the stakeholders approach, and (3 the corporate governance approach. The major aim of this paper is to fill a gap in the theoretical approach of the CSR for the banking system, due to the necessity to unify the CSR reporting elements in order to find a balance between the bank’s organizational structure and their legitimacy to operate on the financial market.

  17. A new DFT approach to model small polarons in oxides with proper account for long-range polarization

    Science.gov (United States)

    Kokott, Sebastian; Levchenko, Sergey V.; Scheffler, Matthias; Theory Department Team

    In this work, we address two important challenges in the DFT description of small polarons (excess charges localized within one unit cell): sensitivity to the errors in exchange-correlation (XC) treatment and finite-size effects in supercell calculations. The polaron properties are obtained using a modified neutral potential-energy surface (PES). Using the hybrid HSE functional and considering the whole range 0 Deutsche Forschungsgemeinschaft).

  18. Quantitative structure-activity relationships of the antimalarial agent artemisinin and some of its derivatives - a DFT approach.

    Science.gov (United States)

    Rajkhowa, Sanchaita; Hussain, Iftikar; Hazarika, Kalyan K; Sarmah, Pubalee; Deka, Ramesh Chandra

    2013-09-01

    Artemisinin form the most important class of antimalarial agents currently available, and is a unique sesquiterpene peroxide occurring as a constituent of Artemisia annua. Artemisinin is effectively used in the treatment of drug-resistant Plasmodium falciparum and because of its rapid clearance of cerebral malaria, many clinically useful semisynthetic drugs for severe and complicated malaria have been developed. However, one of the major disadvantages of using artemisinins is their poor solubility either in oil or water and therefore, in order to overcome this difficulty many derivatives of artemisinin were prepared. A comparative study on the chemical reactivity of artemisinin and some of its derivatives is performed using density functional theory (DFT) calculations. DFT based global and local reactivity descriptors, such as hardness, chemical potential, electrophilicity index, Fukui function, and local philicity calculated at the optimized geometries are used to investigate the usefulness of these descriptors for understanding the reactive nature and reactive sites of the molecules. Multiple regression analysis is applied to build up a quantitative structure-activity relationship (QSAR) model based on the DFT based descriptors against the chloroquine-resistant, mefloquine-sensitive Plasmodium falciparum W-2 clone.

  19. Conceptual and numerical modeling approach of the Guarani Aquifer System

    Directory of Open Access Journals (Sweden)

    L. Rodríguez

    2013-01-01

    Full Text Available In large aquifers, relevant for their considerable size, regional groundwater modeling remains challenging given geologic complexity and data scarcity in space and time. Yet, it may be conjectured that regional scale groundwater flow models can help in understanding the flow system functioning and the relative magnitude of water budget components, which are important for aquifer management. The Guaraní Aquifer System is the largest transboundary aquifer in South America. It contains an enormous volume of water; however, it is not well known, being difficult to assess the impact of exploitation currently used to supply over 25 million inhabitants. This is a sensitive issue because the aquifer is shared by four countries. Moreover, an integrated groundwater model, and therefore a global water balance, were not available. In this work, a transient regional scale model for the entire aquifer based upon five simplified, equally plausible conceptual models represented by different hydraulic conductivity parametrizations is used to analyze the flow system and water balance components. Combining an increasing number of hydraulic conductivity zones and an appropriate set of boundary conditions, the hypothesis of a continuous sedimentary unit yielded errors within the calibration target in a regional sense. The magnitude of the water budget terms resulted very similar for all parametrizations. Recharge and stream/aquifer fluxes were the dominant components representing, on average, 84.2% of total inflows and 61.4% of total outflows, respectively. However, leakage was small compared to stream discharges of main rivers. For instance, the simulated average leakage for the Uruguay River was 8 m3 s−1 while the observed absolute minimum discharge was 382 m3 s−1. Streams located in heavily pumped regions switched from a gaining condition in early years to a losing condition over time. Water is discharged through

  20. Conceptual and numerical modeling approach of the Guarani Aquifer System

    Science.gov (United States)

    Rodríguez, L.; Vives, L.; Gomez, A.

    2013-01-01

    In large aquifers, relevant for their considerable size, regional groundwater modeling remains challenging given geologic complexity and data scarcity in space and time. Yet, it may be conjectured that regional scale groundwater flow models can help in understanding the flow system functioning and the relative magnitude of water budget components, which are important for aquifer management. The Guaraní Aquifer System is the largest transboundary aquifer in South America. It contains an enormous volume of water; however, it is not well known, being difficult to assess the impact of exploitation currently used to supply over 25 million inhabitants. This is a sensitive issue because the aquifer is shared by four countries. Moreover, an integrated groundwater model, and therefore a global water balance, were not available. In this work, a transient regional scale model for the entire aquifer based upon five simplified, equally plausible conceptual models represented by different hydraulic conductivity parametrizations is used to analyze the flow system and water balance components. Combining an increasing number of hydraulic conductivity zones and an appropriate set of boundary conditions, the hypothesis of a continuous sedimentary unit yielded errors within the calibration target in a regional sense. The magnitude of the water budget terms resulted very similar for all parametrizations. Recharge and stream/aquifer fluxes were the dominant components representing, on average, 84.2% of total inflows and 61.4% of total outflows, respectively. However, leakage was small compared to stream discharges of main rivers. For instance, the simulated average leakage for the Uruguay River was 8 m3 s-1 while the observed absolute minimum discharge was 382 m3 s-1. Streams located in heavily pumped regions switched from a gaining condition in early years to a losing condition over time. Water is discharged through the aquifer boundaries, except at the eastern boundary. On average

  1. Conceptualizing Skill within a Participatory Ecological Approach to Outdoor Adventure

    Science.gov (United States)

    Mullins, Philip M.

    2014-01-01

    To answer calls for an ecological approach to outdoor adventure that can respond to the crisis of sustainability, this paper suggests greater theoretical and empirical attention to skill and skill development as shaping participant interactions with and experiences of environments, landscapes, places, and inhabitants. The paper reviews calls for…

  2. CONCEPTUAL APPROACHES TO CREATE CONTROL MECHANISM BY PASSENGER COMMUTATION SERVICES

    Directory of Open Access Journals (Sweden)

    V. O. Zadoya

    2010-11-01

    Full Text Available In the article the basic approaches of improving a management mechanism for passenger suburban railway transportations are considered, and the classification of reformation models for passenger suburban railway transportations depending on scales, degree of independence, department subordination and amount of proprietors of future company is offered.

  3. A Conceptual Approach for Blended Leadership for Tertiary Education Institutions

    Science.gov (United States)

    Jones, Sandra; Harvey, Marina; Lefoe, Geraldine

    2014-01-01

    Over the last 20 years, the tertiary education sector has adopted new administrative management approaches, with the aim of improving accountable and strategic focus. Over the same period, the question of how to build leadership capacity to improve learning and teaching and research outcomes has led to discussion on what constitutes academic…

  4. Smart Specialization and EU Eastern Innovation Cooperation: A Conceptual Approach

    Directory of Open Access Journals (Sweden)

    Prause Gunnar

    2014-06-01

    Full Text Available The concept of smart specialization as a policy approach for regional development through increased regional productivity and competitiveness in the European context is actively discussed (European Union, 2009; OECD, 2014. Meanwhile, smart specialization has found its way into EU cohesion policy as well as into the European Commission’s Innovation Union flagship programme.

  5. CONCEPTUAL APPROACH TO IDENTIFICATION OF THE PROTECTION OF THE ORGANIZATION OF MANAGEMENT ACCOUNT FOR BUILDING ENTERPRISES

    Directory of Open Access Journals (Sweden)

    Nadiia Pylypiv

    2017-08-01

    Full Text Available The article examines the issue of determining the necessary provision of the process of organizing management accounting in construction companies in order to form a conceptual approach to its identification, taking into account changes in the modern information environment. Established that the technological process of accounting procedures should be ensured: organizationally, informational, technically, methodically, socially, ergonomically and resourcefully. According to the results of the research, the classification of resource support for the management accounting process has been developed, which determines the importance of using such resources in order to successfully implement the strategy of enterprise development in the modern information environment. Keywords: managerial accounting, organization, security, conceptual approach, building enterprise.

  6. A CONCEPTUAL APPROACH OF PSYCHOSOMATIC DISORDERS (MANODAHIC VYADHIYAN)

    OpenAIRE

    Anil Kumar Singh

    2013-01-01

    Psychosomatic means psyche (mind) and soma (body) - A psychosomatic disorder is a disease which involves both mind and body. Some physical diseases are thought to be particularly prone to be made worse by mental factors such as stress and anxiety. Your current mental state can affect how bad a physical disease is at any given time. Both mind and body are a single identity so the involvements of one definitely affect the others. So the bidirectional approach should be done to proper diagnosis ...

  7. Conceptual approach to radioactive waste management in Czech Republic

    International Nuclear Information System (INIS)

    Marek, J.

    1993-01-01

    The need, initiation and commencing of work on the creation of the Czech national policy and strategy of radioactive waste management is presented in this paper. The main steps of the national concept are defined in agreement with the worldwide approved approach, keeping the goal to reach all international standards in radioactive waste management. The description of the financial expenses of radwaste activities is also briefly discussed

  8. Conceptual Model and Numerical Approaches for Unsaturated Zone Flow and Transport

    International Nuclear Information System (INIS)

    H.H. Liu

    2004-01-01

    The purpose of this model report is to document the conceptual and numerical models used for modeling unsaturated zone (UZ) fluid (water and air) flow and solute transport processes. This work was planned in ''Technical Work Plan for: Unsaturated Zone Flow Model and Analysis Report Integration'' (BSC 2004 [DIRS 169654], Sections 1.2.5, 2.1.1, 2.1.2 and 2.2.1). The conceptual and numerical modeling approaches described in this report are mainly used for models of UZ flow and transport in fractured, unsaturated rock under ambient conditions. Developments of these models are documented in the following model reports: (1) UZ Flow Model and Submodels; (2) Radionuclide Transport Models under Ambient Conditions. Conceptual models for flow and transport in unsaturated, fractured media are discussed in terms of their applicability to the UZ at Yucca Mountain. The rationale for selecting the conceptual models used for modeling of UZ flow and transport is documented. Numerical approaches for incorporating these conceptual models are evaluated in terms of their representation of the selected conceptual models and computational efficiency; and the rationales for selecting the numerical approaches used for modeling of UZ flow and transport are discussed. This report also documents activities to validate the active fracture model (AFM) based on experimental observations and theoretical developments. The AFM is a conceptual model that describes the fracture-matrix interaction in the UZ of Yucca Mountain. These validation activities are documented in Section 7 of this report regarding use of an independent line of evidence to provide additional confidence in the use of the AFM in the UZ models. The AFM has been used in UZ flow and transport models under both ambient and thermally disturbed conditions. Developments of these models are documented

  9. Emissions trading in China: A conceptual 'leapfrog' approach?

    International Nuclear Information System (INIS)

    Raufer, Roger; Li, Shaoyi

    2009-01-01

    China is well aware of the advantages of quantity-based economic instruments (i.e., emissions trading) for domestic pollution control, but pilot studies and experimental programs in Taiyuan, Hong Kong/Guangdong, and other locations have not been successful. This paper proposes a very different type of emissions trading program, designed with Chinese implementation concerns in mind. It has three component parts: (1) a real-time intermittent control system (ICS) strategy designed to address public health concerns in the near term; (2) software-oriented Predictive emissions monitoring systems (PEMS) targeting process parameter (rather than emission) reporting from individual emission sources; and (3) real-time emissions markets responding to the ICS constraint. The technical and political difficulties associated with implementing such a system are recognized as daunting. However, such an approach would 'leapfrog' over existing systems, allowing the country to develop a comprehensive air pollution control strategy as economic growth occurs, continuously improving air quality in a cost efficient manner, utilizing both advanced technology and market-based control approaches in a manner consistent with China's unique environmental needs. It would also lay the groundwork for the eventual pricing of CO 2 and other greenhouse gases within China.

  10. Conceptualizing the Engaging Bystander Approach to Sexual Violence Prevention on College Campuses

    Science.gov (United States)

    McMahon, Sarah; Postmus, Judy L.; Koenick, Ruth Anne

    2011-01-01

    Bystander intervention offers promise as a sexual violence prevention tool for student affairs administrators on college campuses, but the conceptualization and definition of the approach is in its infancy and needs further development. In an effort to emphasize the potential role of bystanders in the primary prevention of sexual violence, we put…

  11. Two Methods of Interpersonal Skills Training; Conceptual- versus Response-Oriented Approaches.

    Science.gov (United States)

    Bohart, Arthur C.; And Others

    1979-01-01

    Training people in warmth, empathy, and genuineness might fulfill a specific helping role and increase their general social comfort for others. By using conceptual and response-oriented approaches, authors show that training individuals to be effective counselors also helped them be more interpersonally effective. (Author/BEF)

  12. Diagnosing inventory management systems : An empirical evaluation of a conceptual approach

    NARCIS (Netherlands)

    de Vries, Jan

    Although many studies have addressed the diagnosing of inventory systems, the field of operations management still seems to lack a systemised and integrated approach towards analysing inventory management systems. In this article, a contribution is made to fill this gap by proposing a conceptual

  13. Learning in Earth and Space Science: A Review of Conceptual Change Instructional Approaches

    Science.gov (United States)

    Mills, Reece; Tomas, Louisa; Lewthwaite, Brian

    2016-01-01

    In response to calls for research into effective instruction in the Earth and space sciences, and to identify directions for future research, this systematic review of the literature explores research into instructional approaches designed to facilitate conceptual change. In total, 52 studies were identified and analyzed. Analysis focused on the…

  14. Sustainable employability - definition, conceptualization, and implications : A perspective based on the capability approach

    NARCIS (Netherlands)

    van der Klink, J.J.L.; Bültmann, U.; Burdorf, A.; Schaufeli, W.B.; Zijlstra, F.R.H.; Abma, F.I.; Brouwer, S.; van der Wilt, G.J.

    2016-01-01

    Objectives The aim of this paper is to propose a new model of sustainable employability based on the capability approach, encompassing the complexity of contemporary work, and placing particular emphasis on work-related values. Methods Having evaluated existing conceptual models of work, health, and

  15. Sustainable employability - definition, conceptualization, and implications: A perspective based on the capability approach

    NARCIS (Netherlands)

    Klink, J.J. van der; Bultmann, U.; Burdorf, A.; Schaufeli, W.B.; Zijlstra, F.R.; Abma, F.I.; Brouwer, S.; Wilt, G.J. van der

    2016-01-01

    OBJECTIVES: The aim of this paper is to propose a new model of sustainable employability based on the capability approach, encompassing the complexity of contemporary work, and placing particular emphasis on work-related values. METHODS: Having evaluated existing conceptual models of work, health,

  16. Sustainable employability - definition, conceptualization, and implications : A perspective based on the capability approach

    NARCIS (Netherlands)

    van der Klink, Jac J. L.; Bultmann, Ute; Burdorf, Alex; Schaufeli, Wilmar B.; Zijlstra, Fred R. H.; Abma, Femke I.; Brouwer, Sandra; van der Wilt, Gert Jan

    Objectives The aim of this paper is to propose anew model of sustainable employability based on the capability approach, encompassing the complexity of contemporary work, and placing particular emphasis on work-related values. Methods Having evaluated existing conceptual models of work, health, and

  17. The Effect of Group Works and Demonstrative Experiments Based on Conceptual Change Approach: Photosynthesis and Respiration

    Science.gov (United States)

    Cibik, Ayse Sert; Diken, Emine Hatun; Darcin, Emine Selcen

    2008-01-01

    The purpose of this study is to investigate the effect of the use of group works and demonstration experiments based on conceptual change approach in the elimination of misconception about the subject of photosynthesis and respiration in plants in pre-service science teachers. This study was conducted with 78 pre-service science teachers including…

  18. Arms control and disarmament: A new conceptual approach

    International Nuclear Information System (INIS)

    2000-01-01

    In the frame of the Millennium Assembly of the UN, the Secretary-General urged the global community to seize a sense of the occasion that comes from the turning of the century, to step back from today's headlines and take a broader, longer-term view of the state of the world and the challenges it poses. In partnership with the Stockholm International Peace Research Institute (SIPRI), the Department for Disarmament Affairs (DDA) is taking up precisely that challenge. This panel discussion is part of a series of events sponsored by the Department to deepen the discussion on topical disarmament and security related issues. It is also part of the constant search for a new approach, a new concept, a new paradigm or vision for disarmament and arms control since the end of the cold war, the end of the post-cold war period and the beginning of the new century. It is axiomatic that progress in disarmament is closely linked to the evolution of the security environment. Disarmament cannot be separated from the new geo-political and security configurations in Europe, new demonstrations of nuclear capability in Asia, the emergence of new conflicts that are being driven mainly by internal and ethnic strife and that are outrageous in their brutality in Europe, Asia and Africa. Today's agenda is still full and diverse in the traditional areas of disarmament, nuclear, chemical and biological disarmament as well as ballistic missile defense and proliferation and conventional disarmament including landmines. Like many organizations, research institutes, researchers and individuals in the field of security, DDA has set store on the reliability and credibility of the research and publications produced by SIPRI. As an independent international institute for research on problems for peace and conflict, disarmament and arms control founded in 1966, SIPRI's primary research has been consistently objective, timely, comprehensive and clearly presented. SIPRI's Yearbook has been a reference

  19. Conceptual integrated approach for the magnet system of a tokamak reactor

    International Nuclear Information System (INIS)

    Duchateau, J.-L.; Hertout, P.; Saoutic, B.; Artaud, J.-F.; Zani, L.; Reux, C.

    2014-01-01

    Highlights: • We give a conceptual approach of a fusion reactor magnet system based on analytical formula. • We give design criteria for the CS and TF cable in conduit conductors and for the magnet system structural description. • We apply this conceptual approach to ITER and we crosscheck with actual characteristics. • We apply this conceptual approach to a possible version of DEMO. - Abstract: In the framework of the reflexion about DEMO, a conceptual integrated approach for the magnet system of a tokamak reactor is presented. This objective is reached using analytical formulas which are presented in this paper, coupled to a Fortran code ESCORT (Electromagnetic Superconducting System for the Computation of Research Tokamaks), to be integrated into SYCOMORE, a code for reactor modelling presently in development at CEA/IRFM in Cadarache, using the tools of the EFDA Integrated Tokamak Modelling task force. The analytical formulas deal with all aspects of the magnet system, starting from the derivation of the TF system general geometry, from the plasma main characteristics. The design criteria for the cable current density and the structural design of the toroidal field and central solenoid systems are presented, enabling to deliver the radial thicknesses of the magnets and enabling also to estimate the plasma duration of the plateau. As a matter of fact, a pulsed version DEMO is presently actively considered in the European programmes. Considerations regarding the cryogenics and the protection are given, affecting the general design. An application of the conceptual approach is presented, allowing a comparison between ESCORT output data and actual ITER parameters and giving the main characteristics of a possible version for DEMO

  20. Conceptualizing Stakeholders’ Perceptions of Ecosystem Services: A Participatory Systems Mapping Approach

    Directory of Open Access Journals (Sweden)

    Lopes Rita

    2015-12-01

    Full Text Available A participatory system dynamics modelling approach is advanced to support conceptualization of feedback processes underlying ecosystem services and to foster a shared understanding of leverage intervention points. The process includes systems mapping workshop and follow-up tasks aiming at the collaborative construction of causal loop diagrams. A case study developed in a natural area in Portugal illustrates how a stakeholder group was actively engaged in the development of a conceptual model depicting policies for sustaining the climate regulation ecosystem service.

  1. Further Conceptualizing Ethnic and Racial Identity Research: The Social Identity Approach and Its Dynamic Model.

    Science.gov (United States)

    Verkuyten, Maykel

    2016-11-01

    This article proposes a further conceptualization of ethnic and racial identity (ERI) as a fundamental topic in developmental research. Adding to important recent efforts to conceptually integrate and synthesize this field, it is argued that ERI research will be enhanced by more fully considering the implications of the social identity approach. These implications include (a) the conceptualization of social identity, (b) the importance of identity motives, (c) systematic ways for theorizing and examining the critical role of situational and societal contexts, and (d) a dynamic model of the relation between ERI and context. These implications have not been fully considered in the developmental literature but offer important possibilities for moving the field forward in new directions. © 2016 The Author. Child Development © 2016 Society for Research in Child Development, Inc.

  2. Estimation of optical rotation of γ-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach.

    Science.gov (United States)

    Shahzadi, Iram; Shaukat, Aqsa; Zara, Zeenat; Irfan, Muhammad; Eliasson, Bertil; Ayub, Khurshid; Iqbal, Javed

    2017-10-01

    Computing the optical rotation of organic molecules can be a real challenge, and various theoretical approaches have been developed in this regard. A benchmark study of optical rotation of various classes of compounds was carried out by Density Functional Theory (DFT) methods. The aim of the present research study was to find out the best-suited functional and basis set to estimate the optical rotations of selected compounds with respect to experimental literature values. Six DFT functional LSDA, BVP86, CAM-B3LYP, B3PW91, and PBE were applied on 22 different compounds. Furthermore, six different basis sets, i.e., 3-21G, 6-31G, aug-cc-pVDZ, aug-cc-pVTZ, DGDZVP, and DGDZVP2 were also applied with the best-suited functional B3LYP. After rigorous effort, it can be safely said that the best combination of functional and basis set is B3LYP/aug-cc-pVTZ for the estimation of optical rotation for selected compounds. © 2017 Wiley Periodicals, Inc.

  3. On becoming multicultural in a monocultural research world: A conceptual approach to studying ethnocultural diversity.

    Science.gov (United States)

    Hall, Gordon C Nagayama; Yip, Tiffany; Zárate, Michael A

    2016-01-01

    Race, culture, and ethnicity are critical components of the human experience, yet they are often treated as nuisance variables or as post hoc explanations for poorly predicted results. Mandates to pay attention to ethnocultural diversity in research have largely been ignored. Here, we affirm some basic principles of multicultural psychology in conceptually grounded research. We first identify the importance of clear and conceptually guided ethnocultural research, and describe multiple perspectives in the field. The first perspective, a generalizability approach, seeks to find similarities and universalities across diverse groups. The second perspective, a group differences approach, attempts to determine the generalizability and limits to generalizability across different groups that are assumed to represent different cultures. The third perspective, multicultural psychology, involves specifying and measuring the mechanisms of cultural influences on behavior in ethnocultural groups underrepresented in research. In contrast to conventional approaches to culture that apply existing models to other groups, we propose an "inside-out" model that prizes the perspectives of those in ethnocultural communities that are underrepresented in research and places a secondary emphasis on generalizability. We follow with examples and new directions for multicultural psychology research. This approach has the potential to enhance researchers' ability to answer conceptually derived research questions and in combination with the other approaches promises to enhance the advancement of psychological science generally. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

  4. Structural, vibrational spectroscopic and nonlinear optical activity studies on 2-hydroxy- 3, 5-dinitropyridine: A DFT approach

    Science.gov (United States)

    Asath, R. Mohamed; Premkumar, S.; Jawahar, A.; Mathavan, T.; Dhas, M. Kumara; Benial, A. Milton Franklin

    2015-06-01

    The conformational analysis was carried out for 2-Hydroxy- 3, 5-dinitropyridine molecule using potential energy surface scan and the most stable optimized conformer was predicted. The vibrational frequencies and Mulliken atomic charge distribution were calculated for the optimized geometry of the molecule using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intramolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness values of the title molecule were carried out. The nonlinear optical activity of the molecule was studied by means of first order hyperpolarizability, which was computed as 7.64 times greater than urea. The natural bond orbital analysis was performed to confirm the nonlinear optical activity of the molecule.

  5. Conceptual information processing: A robust approach to KBS-DBMS integration

    Science.gov (United States)

    Lazzara, Allen V.; Tepfenhart, William; White, Richard C.; Liuzzi, Raymond

    1987-01-01

    Integrating the respective functionality and architectural features of knowledge base and data base management systems is a topic of considerable interest. Several aspects of this topic and associated issues are addressed. The significance of integration and the problems associated with accomplishing that integration are discussed. The shortcomings of current approaches to integration and the need to fuse the capabilities of both knowledge base and data base management systems motivates the investigation of information processing paradigms. One such paradigm is concept based processing, i.e., processing based on concepts and conceptual relations. An approach to robust knowledge and data base system integration is discussed by addressing progress made in the development of an experimental model for conceptual information processing.

  6. Development and application of a conceptual approach for defining high-level waste

    International Nuclear Information System (INIS)

    Croff, A.G.; Forsberg, C.W.; Kocher, D.C.; Cohen, J.J.; Smith, C.F.; Miller, D.E.

    1986-01-01

    This paper presents a conceptual approach to defining high-level radioactive waste (HLW) and a preliminary quantitative definition obtained from an example implementation of the conceptual approach. On the basis of the description of HLW in the Nuclear Waste Policy Act of 1982, we have developed a conceptual model in which HLW has two attributes: HLW is (1) highly radioactive and (2) requires permanent isolation via deep geologic disposal. This conceptual model results in a two-dimensional waste categorization system in which one axis, related to ''requires permanent isolation,'' is associated with long-term risks from waste disposal and the other axis, related to ''highly radioactive,'' is associated with short-term risks from waste management and operations; this system also leads to the specification of categories of wastes that are not HLW. Implementation of the conceptual model for defining HLW was based primarily on health and safety considerations. Wastes requiring permanent isolation via deep geologic disposal were defined by estimating the maximum concentrations of radionuclides that would be acceptable for disposal using the next-best technology, i.e., greater confinement disposal (GCD) via intermediate-depth burial or engineered surface structures. Wastes that are highly radioactive were defined by adopting heat generation rate as the appropriate measure and examining levels of decay heat that necessitate special methods to control risks from operations in a variety of nuclear fuel-cycle situations. We determined that wastes having a power density >200 W/m 3 should be considered highly radioactive. Thus, in the example implementation, the combination of maximum concentrations of long-lived radionuclides that are acceptable for GCD and a power density of 200 W/m 3 provides boundaries for defining wastes that are HLW

  7. QFD-ANP Approach for the Conceptual Design of Research Vessels: A Case Study

    Science.gov (United States)

    Venkata Subbaiah, Kambagowni; Yeshwanth Sai, Koneru; Suresh, Challa

    2016-10-01

    Conceptual design is a subset of concept art wherein a new idea of product is created instead of a visual representation which would directly be used in a final product. The purpose is to understand the needs of conceptual design which are being used in engineering designs and to clarify the current conceptual design practice. Quality function deployment (QFD) is a customer oriented design approach for developing new or improved products and services to enhance customer satisfaction. House of quality (HOQ) has been traditionally used as planning tool of QFD which translates customer requirements (CRs) into design requirements (DRs). Factor analysis is carried out in order to reduce the CR portions of HOQ. The analytical hierarchical process is employed to obtain the priority ratings of CR's which are used in constructing HOQ. This paper mainly discusses about the conceptual design of an oceanographic research vessel using analytical network process (ANP) technique. Finally the QFD-ANP integrated methodology helps to establish the importance ratings of DRs.

  8. Vibrational spectroscopic, structural and nonlinear optical activity studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A DFT approach

    Science.gov (United States)

    Asath, R. Mohamed; Premkumar, S.; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin

    2016-05-01

    The conformational analysis was carried out for 2-amino-3-chloro-5-trifluoromethylpyridine using potential energy surface (PES) scan and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program package. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness of the molecule were carried out. The nonlinear optical (NLO) activity was studied and the first order hyperpolarizability value was computed, which was 3.48 times greater than the urea. The natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ACTP molecule is a promising candidate for NLO materials.

  9. DFT approach to (benzylthio)acetic acid: Conformational search, molecular (monomer and dimer) structure, vibrational spectroscopy and some electronic properties

    Science.gov (United States)

    Sienkiewicz-Gromiuk, Justyna

    2018-01-01

    The DFT studies were carried out with the B3LYP method utilizing the 6-31G and 6-311++G(d,p) basis sets depending on whether the aim of calculations was to gain the geometry at equilibrium, or to calculate the optimized molecular structure of (benzylthio)acetic acid (Hbta) in the forms of monomer and dimer. The minimum conformational energy search was followed by the potential energy surface (PES) scan of all rotary bonds existing in the acid molecule. The optimized geometrical monomeric and dimeric structures of the title compound were compared with the experimental structural data in the solid state. The detailed vibrational interpretation of experimental infrared and Raman bands was performed on the basis of theoretically simulated ESFF-scaled wavenumbers calculated for the monomer and dimer structures of Hbta. The electronic characteristics of Hbta is also presented in terms of Mulliken atomic charges, frontier molecular orbitals and global reactivity descriptors. Additionally, the MEP and ESP surfaces were computed to predict coordination sites for potential metal complex formation.

  10. Unraveling the Role of Π - Conjugation in Thiophene Oligomers for Optoelectronic Properties by DFT/TDDFT Approach

    Directory of Open Access Journals (Sweden)

    Gajalakshmi

    Full Text Available ABSTRACT Thiophene oligomer has been investigated using DFT/TDDFT calculations with an aim to check its suitability for opto electronic applications and also to analyse the influence of π-bridge. Our results revealed that thiophene oligomers have excellent π-conjugation throughout. FMO analysis give an estimate of band gap of thiophene oligomer and further revealed HOMO are localized on π - bridge, donor group and LUMO are localized on π - bridge and acceptor group. A TDDFT calculation has been performed to understand the absorption properties of them in gas phase and solvent phase. PCM calculations convey that absorption maxima show positive solvatochromism. Among the designed candidates, the one with more π - bridge show higher wavelength of absorption maxima and would be a choice for better optoelectronic materials. NBO analysis provides support for complete delocalization in these systems. It is interesting to note that oligomer with more π-bridge display an enhanced optoelectronic properties than with less π - bridge.

  11. The Effect of Cooperative Learning Approach Based on Conceptual Change Condition on Students' Understanding of Chemical Equilibrium Concepts

    Science.gov (United States)

    Bilgin, Ibrahim; Geban, Omer

    2006-01-01

    The purpose of this study is to investigate the effects of the cooperative learning approach based on conceptual change conditions over traditional instruction on 10th grade students' conceptual understanding and achievement of computational problems related to chemical equilibrium concepts. The subjects of this study consisted of 87 tenth grade…

  12. A Conceptual Approach to Teaching Object-Orientation to C Programmers

    DEFF Research Database (Denmark)

    Madsen, Ole Lehrmann; Torgersen, Mads; Røn, Henrik

    1998-01-01

    This paper describes experiences from a three-day course held as part of a collaborative research project, in which object-oriented programming was taught to a group of engineers who were all proficient C programmers. Our approach to teaching object-oriented programming focuses on conceptual...... modeling, emphasizing that object-orientation is not a bag of solutions and technology; rather, object-orientation is a means to understand, describe (model) and communicate. The paper describes a general approach to teaching object-oriented programming to C-programmers and reports on the experience from...

  13. Moving from conceptual ambiguity to knowledgeable action: using a critical realist approach to studying moral distress.

    Science.gov (United States)

    Musto, Lynn C; Rodney, Patricia A

    2016-04-01

    Moral distress is a phenomenon that has been receiving increasing attention in nursing and other health care disciplines. Moral distress is a concept that entered the nursing literature - and subsequently the health care ethics lexicon - in 1984 as a result of the work done by American philosopher and bioethicist Andrew Jameton. Over the past decade, research into moral distress has extended beyond the profession of nursing as other health care disciplines have come to question the impact of moral constraint on individual practitioners, professional practice, and patient outcomes. Along with increased interest in the phenomenon of moral distress have come increasing critiques - critiques that in their essence point to a serious lack of conceptual clarity in the definition, study, and application of the concept. Foundational to gaining conceptual clarity in moral distress in order to develop strategies to prevent and ameliorate the experience is a careful revisiting of the epistemological assumptions underpinning our knowledge and use of the concept of moral distress. It is our contention that the conceptual challenges reveal flaws in the original understanding of moral distress that are based on an epistemological stance that holds a linear conception of cause and effect coupled with a simplistic perspective of 'constraint' and 'agency'. We need a more nuanced approach to our study of moral distress such that our ontological and epistemological stances help us to better appreciate the complexity of moral agents acting in organizational contexts. We believe that critical realism offers such a nuanced approach. © 2015 John Wiley & Sons Ltd.

  14. Crude oil and its’ distillation: an experimental approach in High School using conceptual maps

    Directory of Open Access Journals (Sweden)

    Dionísio Borsato

    2006-02-01

    Full Text Available Conceptual maps are representations of ideas organized in the form of bidimensional diagrams. In the present work the theme of oil fractional distillation was explored, and the conceptual maps were elaborated both before and after the activities by 43 students from the 1st and 3rd High School grades of a public school in Londrina – PR. The study was conducted theoretically and in practice, with a daily life approach. The use of the motivational theme and the opening text as previous organizers, enabled the establishment of a cognitive link between the students’ previous knowledge and the new concepts. Differences between the maps were verified before and after the activities as well as among the work groups. The students, stimulated by the technique, created better structured maps.

  15. A strategic approach to the conceptual design of complex radwaste facilities

    International Nuclear Information System (INIS)

    Mackay, Stewart; Scott Dam, A.; Holmes, Robert G.G.

    1992-01-01

    The design of radwaste treatment facilities is often complicated by the variety of waste types being treated. Further uncertainties over their composition and final waste form specifications can make the normal conceptual design phase difficult and unreliable. This paper describes the strategic planning necessary to define the facility functions and the process to prepare a Functional Design Criteria. The paper shows clearly, that for complex waste management problems, it is vital to consider and resolve uncertainties by means of a strategic plan before embarking on conceptual design. The paper shows an approach to preparation of design criteria using functional analysis. The paper provides examples where these methods were and are being used, both in the U.K. and the U.S. Strategic plans and functional criteria can be used as a basis for conceptual design which then provides a more meaningful basis for detailed technology selection during the detailed design process. The paper discusses experiences and lessons learned in the planning process. This process is widely applicable to a number of complex waste treatment facilities being planned and developed to process wastes generated at government facilities. (author)

  16. Linking microbial and ecosystem ecology using ecological stoichiometry: a synthesis of conceptual and empirical approaches

    Science.gov (United States)

    Hall, E.K.; Maixner, F.; Franklin, O.; Daims, H.; Richter, A.; Battin, T.

    2011-01-01

    Currently, one of the biggest challenges in microbial and ecosystem ecology is to develop conceptual models that organize the growing body of information on environmental microbiology into a clear mechanistic framework with a direct link to ecosystem processes. Doing so will enable development of testable hypotheses to better direct future research and increase understanding of key constraints on biogeochemical networks. Although the understanding of phenotypic and genotypic diversity of microorganisms in the environment is rapidly accumulating, how controls on microbial physiology ultimately affect biogeochemical fluxes remains poorly understood. We propose that insight into constraints on biogeochemical cycles can be achieved by a more rigorous evaluation of microbial community biomass composition within the context of ecological stoichiometry. Multiple recent studies have pointed to microbial biomass stoichiometry as an important determinant of when microorganisms retain or recycle mineral nutrients. We identify the relevant cellular components that most likely drive changes in microbial biomass stoichiometry by defining a conceptual model rooted in ecological stoichiometry. More importantly, we show how X-ray microanalysis (XRMA), nanoscale secondary ion mass spectroscopy (NanoSIMS), Raman microspectroscopy, and in situ hybridization techniques (for example, FISH) can be applied in concert to allow for direct empirical evaluation of the proposed conceptual framework. This approach links an important piece of the ecological literature, ecological stoichiometry, with the molecular front of the microbial revolution, in an attempt to provide new insight into how microbial physiology could constrain ecosystem processes.

  17. A potential theory approach to an algorithm of conceptual space partitioning

    Directory of Open Access Journals (Sweden)

    Roman Urban

    2017-12-01

    Full Text Available A potential theory approach to an algorithm of conceptual space partitioning This paper proposes a new classification algorithm for the partitioning of a conceptual space. All the algorithms which have been used until now have mostly been based on the theory of Voronoi diagrams. This paper proposes an approach based on potential theory, with the criteria for measuring similarities between objects in the conceptual space being based on the Newtonian potential function. The notion of a fuzzy prototype, which generalizes the previous definition of a prototype, is introduced. Furthermore, the necessary conditions that a natural concept must meet are discussed. Instead of convexity, as proposed by Gärdenfors, the notion of geodesically convex sets is used. Thus, if a concept corresponds to a set which is geodesically convex, it is a natural concept. This definition applies, for example, if the conceptual space is an Euclidean space. As a by-product of the construction of the algorithm, an extension of the conceptual space to d-dimensional Riemannian manifolds is obtained.   Algorytm podziału przestrzeni konceptualnych przy użyciu teorii potencjału W niniejszej pracy zaproponowany został nowy algorytm podziału przestrzeni konceptualnej. Dotąd podział taki zazwyczaj wykorzystywał teorię diagramów Voronoi. Nasze podejście do problemu oparte jest na teorii potencjału Miara podobieństwa pomiędzy elementami przestrzeni konceptualnej bazuje na Newtonowskiej funkcji potencjału. Definiujemy pojęcie rozmytego prototypu, który uogólnia dotychczas stosowane definicje prototypu. Ponadto zajmujemy się warunkiem koniecznym, który musi spełniać naturalny koncept. Zamiast wypukłości zaproponowanej przez Gärdenforsa, rozważamy linie geodezyjne w obszarze odpowiadającym danemu konceptowi naturalnemu, otrzymując warunek mówiący, że koncept jest konceptem naturalnym, jeżeli zbiór odpowiadający temu konceptowi jest geodezyjnie wypuk

  18. Systematic approach to the conceptual design of physical protection systems for nuclear facilities

    International Nuclear Information System (INIS)

    1978-05-01

    A three-step approach is described which includes (1) facility characterization, (2) development and evaluation of hardware-based safeguards systems configurations, and (3) hardware and response force trade-off analysis. The purpose of the report is to establish a vehicle for initial examination and discussion by potential industry and government users of a formal sequence of activities for the conceptual design of physical protection systems and to identify currently available design tools, such as application reports, handbooks, and computer codes which might support these activities. 17 figs

  19. A Conceptual Approach to the Study of Song and Music in Benin Society

    Directory of Open Access Journals (Sweden)

    M. Ighile

    2012-05-01

    Full Text Available This study attempts to provide a theoretical framework for the appreciation of music among the Benin, a strategic ethnic group in Nigeria. It investigates how concepts such as folk and popular song, music, noise, speech and sound find their relevant expression and place in the socio-cultural, economic, moral and even psychological setting of the Benin world. Finally, it is discovered that a conceptual approach is crucial, not only to the situation of the Benin oral literary values within a Western ideological context, but also in the facilitation of an objective evaluation of critical aspects of the life of people.

  20. Measuring quality of care: considering conceptual approaches to quality indicator development and evaluation.

    Science.gov (United States)

    Stelfox, Henry T; Straus, Sharon E

    2013-12-01

    In this article, we describe one approach for developing and evaluating quality indicators. We focus on describing different conceptual approaches to quality indicator development, review one approach for developing quality indicators, outline how to evaluate quality indicators once developed, and discuss quality indicator maintenance. The key steps for developing quality indicators include specifying a clear goal for the indicators; using methodologies to incorporate evidence, expertise, and patient perspectives; and considering contextual factors and logistics of implementation. The Strategic Framework Board and the National Quality Measure Clearinghouse have developed criteria for evaluating quality indicators that complement traditional psychometric evaluations. Optimal strategies for quality indicator maintenance and dissemination have not been determined, but experiences with clinical guideline maintenance may be informative. For quality indicators to effectively guide quality improvement efforts, they must be developed, evaluated, maintained, and implemented using rigorous evidence-informed practices. Copyright © 2013 Elsevier Inc. All rights reserved.

  1. Interdisciplinary collaboration in gerontology and geriatrics in Latin America: conceptual approaches and health care teams.

    Science.gov (United States)

    Gomez, Fernando; Curcio, Carmen Lucia

    2013-01-01

    The underlying rationale to support interdisciplinary collaboration in geriatrics and gerontology is based on the complexity of elderly care. The most important characteristic about interdisciplinary health care teams for older people in Latin America is their subjective-basis framework. In other regions, teams are organized according to a theoretical knowledge basis with well-justified priorities, functions, and long-term goals, in Latin America teams are arranged according to subjective interests on solving their problems. Three distinct approaches of interdisciplinary collaboration in gerontology are proposed. The first approach is grounded in the scientific rationalism of European origin. Denominated "logical-rational approach," its core is to identify the significance of knowledge. The second approach is grounded in pragmatism and is more associated with a North American tradition. The core of this approach consists in enhancing the skills and competences of each participant; denominated "logical-instrumental approach." The third approach denominated "logical-subjective approach" has a Latin America origin. Its core consists in taking into account the internal and emotional dimensions of the team. These conceptual frameworks based in geographical contexts will permit establishing the differences and shared characteristics of interdisciplinary collaboration in geriatrics and gerontology to look for operational answers to solve the "complex problems" of older adults.

  2. Protocol: developing a conceptual framework of patient mediated knowledge translation, systematic review using a realist approach.

    Science.gov (United States)

    Gagliardi, Anna R; Légaré, France; Brouwers, Melissa C; Webster, Fiona; Wiljer, David; Badley, Elizabeth; Straus, Sharon

    2011-03-22

    Patient involvement in healthcare represents the means by which to achieve a healthcare system that is responsive to patient needs and values. Characterization and evaluation of strategies for involving patients in their healthcare may benefit from a knowledge translation (KT) approach. The purpose of this knowledge synthesis is to develop a conceptual framework for patient-mediated KT interventions. A preliminary conceptual framework for patient-mediated KT interventions was compiled to describe intended purpose, recipients, delivery context, intervention, and outcomes. A realist review will be conducted in consultation with stakeholders from the arthritis and cancer fields to explore how these interventions work, for whom, and in what contexts. To identify patient-mediated KT interventions in these fields, we will search MEDLINE, the Cochrane Library, and EMBASE from 1995 to 2010; scan references of all eligible studies; and examine five years of tables of contents for journals likely to publish quantitative or qualitative studies that focus on developing, implementing, or evaluating patient-mediated KT interventions. Screening and data collection will be performed independently by two individuals. The conceptual framework of patient-mediated KT options and outcomes could be used by healthcare providers, managers, educationalists, patient advocates, and policy makers to guide program planning, service delivery, and quality improvement and by us and other researchers to evaluate existing interventions or develop new interventions. By raising awareness of options for involving patients in improving their own care, outcomes based on using a KT approach may lead to greater patient-centred care delivery and improved healthcare outcomes.

  3. Protocol: developing a conceptual framework of patient mediated knowledge translation, systematic review using a realist approach

    Directory of Open Access Journals (Sweden)

    Wiljer David

    2011-03-01

    Full Text Available Abstract Background Patient involvement in healthcare represents the means by which to achieve a healthcare system that is responsive to patient needs and values. Characterization and evaluation of strategies for involving patients in their healthcare may benefit from a knowledge translation (KT approach. The purpose of this knowledge synthesis is to develop a conceptual framework for patient-mediated KT interventions. Methods A preliminary conceptual framework for patient-mediated KT interventions was compiled to describe intended purpose, recipients, delivery context, intervention, and outcomes. A realist review will be conducted in consultation with stakeholders from the arthritis and cancer fields to explore how these interventions work, for whom, and in what contexts. To identify patient-mediated KT interventions in these fields, we will search MEDLINE, the Cochrane Library, and EMBASE from 1995 to 2010; scan references of all eligible studies; and examine five years of tables of contents for journals likely to publish quantitative or qualitative studies that focus on developing, implementing, or evaluating patient-mediated KT interventions. Screening and data collection will be performed independently by two individuals. Conclusions The conceptual framework of patient-mediated KT options and outcomes could be used by healthcare providers, managers, educationalists, patient advocates, and policy makers to guide program planning, service delivery, and quality improvement and by us and other researchers to evaluate existing interventions or develop new interventions. By raising awareness of options for involving patients in improving their own care, outcomes based on using a KT approach may lead to greater patient-centred care delivery and improved healthcare outcomes.

  4. Protocol: developing a conceptual framework of patient mediated knowledge translation, systematic review using a realist approach

    Science.gov (United States)

    2011-01-01

    Background Patient involvement in healthcare represents the means by which to achieve a healthcare system that is responsive to patient needs and values. Characterization and evaluation of strategies for involving patients in their healthcare may benefit from a knowledge translation (KT) approach. The purpose of this knowledge synthesis is to develop a conceptual framework for patient-mediated KT interventions. Methods A preliminary conceptual framework for patient-mediated KT interventions was compiled to describe intended purpose, recipients, delivery context, intervention, and outcomes. A realist review will be conducted in consultation with stakeholders from the arthritis and cancer fields to explore how these interventions work, for whom, and in what contexts. To identify patient-mediated KT interventions in these fields, we will search MEDLINE, the Cochrane Library, and EMBASE from 1995 to 2010; scan references of all eligible studies; and examine five years of tables of contents for journals likely to publish quantitative or qualitative studies that focus on developing, implementing, or evaluating patient-mediated KT interventions. Screening and data collection will be performed independently by two individuals. Conclusions The conceptual framework of patient-mediated KT options and outcomes could be used by healthcare providers, managers, educationalists, patient advocates, and policy makers to guide program planning, service delivery, and quality improvement and by us and other researchers to evaluate existing interventions or develop new interventions. By raising awareness of options for involving patients in improving their own care, outcomes based on using a KT approach may lead to greater patient-centred care delivery and improved healthcare outcomes. PMID:21426573

  5. Virtual experiments: a new approach for improving process conceptualization in hillslope hydrology

    Science.gov (United States)

    Weiler, Markus; McDonnell, Jeff

    2004-01-01

    We present an approach for process conceptualization in hillslope hydrology. We develop and implement a series of virtual experiments, whereby the interaction between water flow pathways, source and mixing at the hillslope scale is examined within a virtual experiment framework. We define these virtual experiments as 'numerical experiments with a model driven by collective field intelligence'. The virtual experiments explore the first-order controls in hillslope hydrology, where the experimentalist and modeler work together to cooperatively develop and analyze the results. Our hillslope model for the virtual experiments (HillVi) in this paper is based on conceptualizing the water balance within the saturated and unsaturated zone in relation to soil physical properties in a spatially explicit manner at the hillslope scale. We argue that a virtual experiment model needs to be able to capture all major controls on subsurface flow processes that the experimentalist might deem important, while at the same time being simple with few 'tunable parameters'. This combination makes the approach, and the dialog between experimentalist and modeler, a useful hypothesis testing tool. HillVi simulates mass flux for different initial conditions under the same flow conditions. We analyze our results in terms of an artificial line source and isotopic hydrograph separation of water and subsurface flow. Our results for this first set of virtual experiments showed how drainable porosity and soil depth variability exert a first order control on flow and transport at the hillslope scale. We found that high drainable porosity soils resulted in a restricted water table rise, resulting in more pronounced channeling of lateral subsurface flow along the soil-bedrock interface. This in turn resulted in a more anastomosing network of tracer movement across the slope. The virtual isotope hydrograph separation showed higher proportions of event water with increasing drainable porosity. When

  6. Decoding the integrated approach to yoga therapy: Qualitative evidence based conceptual framework.

    Science.gov (United States)

    Villacres, Maria Del Carmen; Jagannathan, Aarti; Nagarathna, R; Ramakrsihna, Jayashree

    2014-01-01

    The aim of this study was to define, decode, and append to the conceptual frame-work of the integrated approach to yoga therapy (IAYT). Four stakeholders who followed two in-patients with depression over a period of 2 weeks in the residential center Arogyadhama (of Swami Vivekananda Yoga Anusandana Samsthana, Bangalore, India) were interviewed before the start of the IAYT treatment and prior to discharge of the patient. The patients were also interviewed pre and post and were observed once during their session. The data from the audio recordings from eight in-depth interviews were transcribed manually and qualitative analysis was conducted. The conceptual frame-work of IAYT depicts that patient related factors ("co-operation of patient", "patients awareness of his/her condition"), therapist related factors ("ability to guide", "the assistance to the patients", "explanation of the exercises") and treatment related factors ("combination of psychiatric or Ayurvedic medication with yoga", "counseling during the IAYT treatment", duration of treatment), play an integrated role in reaching the "aim of IAYT" and experiencing "improvements and changes". The IAYT is a holistic program and the ability of the patient to cooperate with and integrate the available factors (therapist related and treatment related) could enable best results.

  7. Elements of a flexible approach for conceptual hydrological modeling : 1. Motivation and theoretical development

    NARCIS (Netherlands)

    Fenicia, F.; Kavetski, D.; Savenije, H.H.G.

    2011-01-01

    This paper introduces a flexible framework for conceptual hydrological modeling, with two related objectives: (1) generalize and systematize the currently fragmented field of conceptual models and (2) provide a robust platform for understanding and modeling hydrological systems. In contrast to

  8. Understanding the Conceptual Development Phase of Applied Theory-Building Research: A Grounded Approach

    Science.gov (United States)

    Storberg-Walker, Julia

    2007-01-01

    This article presents a provisional grounded theory of conceptual development for applied theory-building research. The theory described here extends the understanding of the components of conceptual development and provides generalized relations among the components. The conceptual development phase of theory-building research has been widely…

  9. Exploring multifunctional agriculture. A review of conceptual approaches and prospects for an integrative transitional framework.

    Science.gov (United States)

    Renting, H; Rossing, W A H; Groot, J C J; Van der Ploeg, J D; Laurent, C; Perraud, D; Stobbelaar, D J; Van Ittersum, M K

    2009-05-01

    In the last decade the multifunctional agriculture (MFA) concept has emerged as a key notion in scientific and policy debates on the future of agriculture and rural development. Broadly speaking, MFA refers to the fact that agricultural activity beyond its role of producing food and fibre may also have several other functions such as renewable natural resources management, landscape and biodiversity conservation and contribution to the socio-economic viability of rural areas. The use of the concept can be traced to a number of wider societal and political transformation processes, which have influenced scientific and policy approaches in different ways amongst countries and disciplines. This paper critically discusses various existing research approaches to MFA, both from natural and social sciences. To this aim different strands of literature are classified according to their focus on specific governance mechanisms and levels of analysis into four main categories of research approaches (market regulation, land-use approaches, actor-oriented and public regulation approaches). For each category an overview of the state-of-the-art of research is given and an assessment is made of its strengths and weaknesses. The review demonstrates that the multifunctionality concept has attracted a wealth of scientific contributions, which have considerably improved our understanding of key aspects of MFA. At the same time approaches in the four categories have remained fragmented and each has limitations to understand MFA in all its complexity due to inherent constraints of applied conceptualizations and associated disciplinary backgrounds. To go beyond these limitations, we contend, new meta-level frameworks of analysis are to be developed that enable a more integrated approach. The paper concludes by presenting the main lines of an integrative, transitional framework for the study of MFA, which analyses multifunctional agriculture against the background of wider societal change

  10. Conceptual Explanation for the Algebra in the Noncommutative Approach to the Standard Model

    International Nuclear Information System (INIS)

    Chamseddine, Ali H.; Connes, Alain

    2007-01-01

    The purpose of this Letter is to remove the arbitrariness of the ad hoc choice of the algebra and its representation in the noncommutative approach to the standard model, which was begging for a conceptual explanation. We assume as before that space-time is the product of a four-dimensional manifold by a finite noncommmutative space F. The spectral action is the pure gravitational action for the product space. To remove the above arbitrariness, we classify the irreducible geometries F consistent with imposing reality and chiral conditions on spinors, to avoid the fermion doubling problem, which amounts to have total dimension 10 (in the K-theoretic sense). It gives, almost uniquely, the standard model with all its details, predicting the number of fermions per generation to be 16, their representations and the Higgs breaking mechanism, with very little input

  11. The constant experience of self: conceptual approaches between Dewey and Mead

    Directory of Open Access Journals (Sweden)

    Tiago Barcelos Pereira Salgado

    2012-09-01

    Full Text Available We look at our article on a relational communicationapproach. In this sense, we seek to understandthe communication process from a praxeologicalmodel as elaborated by Louis Quéré (1991,rather than an epistemological model, seized in earlierformulations about the communicative practice.With pragmatism as a guideline of our argument,we are interested in understand and approach thenotions of self and experience as discussed by JohnDewey (1896, 1980, 2010 and George Herbert Mead(1934. Both concepts seem appropriate to thinkabout communication. Our purpose is then to seeto what extent we can reasonably argue that the selfis in constant experience and the implications thatpermeate this conceptual relationship.

  12. Cross-cultural medical education: conceptual approaches and frameworks for evaluation.

    Science.gov (United States)

    Betancourt, Joseph R

    2003-06-01

    Given that understanding the sociocultural dimensions underlying a patient's health values, beliefs, and behaviors is critical to a successful clinical encounter, cross-cultural curricula have been incorporated into undergraduate medical education. The goal of these curricula is to prepare students to care for patients from diverse social and cultural backgrounds, and to recognize and appropriately address racial, cultural, and gender biases in health care delivery. Despite progress in the field of cross-cultural medical education, several challenges exist. Foremost among these is the need to develop strategies to evaluate the impact of these curricular interventions. This article provides conceptual approaches for cross-cultural medical education, and describes a framework for student evaluation that focuses on strategies to assess attitudes, knowledge, and skills, and the impact of curricular interventions on health outcomes.

  13. From Sensory Signals to Modality-Independent Conceptual Representations: A Probabilistic Language of Thought Approach.

    Directory of Open Access Journals (Sweden)

    Goker Erdogan

    2015-11-01

    Full Text Available People learn modality-independent, conceptual representations from modality-specific sensory signals. Here, we hypothesize that any system that accomplishes this feat will include three components: a representational language for characterizing modality-independent representations, a set of sensory-specific forward models for mapping from modality-independent representations to sensory signals, and an inference algorithm for inverting forward models-that is, an algorithm for using sensory signals to infer modality-independent representations. To evaluate this hypothesis, we instantiate it in the form of a computational model that learns object shape representations from visual and/or haptic signals. The model uses a probabilistic grammar to characterize modality-independent representations of object shape, uses a computer graphics toolkit and a human hand simulator to map from object representations to visual and haptic features, respectively, and uses a Bayesian inference algorithm to infer modality-independent object representations from visual and/or haptic signals. Simulation results show that the model infers identical object representations when an object is viewed, grasped, or both. That is, the model's percepts are modality invariant. We also report the results of an experiment in which different subjects rated the similarity of pairs of objects in different sensory conditions, and show that the model provides a very accurate account of subjects' ratings. Conceptually, this research significantly contributes to our understanding of modality invariance, an important type of perceptual constancy, by demonstrating how modality-independent representations can be acquired and used. Methodologically, it provides an important contribution to cognitive modeling, particularly an emerging probabilistic language-of-thought approach, by showing how symbolic and statistical approaches can be combined in order to understand aspects of human perception.

  14. The Flipped MOOC: Using Gamification and Learning Analytics in MOOC Design—A Conceptual Approach

    Directory of Open Access Journals (Sweden)

    Roland Klemke

    2018-02-01

    Full Text Available Recently, research has highlighted the potential of Massive Open Online Courses (MOOCs for education, as well as their drawbacks, which are well known. Several studies state that the main limitations of the MOOCs are low completion and high dropout rates of participants. However, MOOCs suffer also from the lack of participant engagement, personalization, and despite the fact that several formats and types of MOOCs are reported in the literature, the majority of them contain a considerable amount of content that is mainly presented in a video format. This is in contrast to the results reported in other educational settings, where engagement and active participation are identified as success factors. We present the results of a study that involved educational experts and learning scientists giving new and interesting insights towards the conceptualization of a new design approach, the flipped MOOC, applying the flipped classroom approach to the MOOCs’ design and making use of gamification and learning analytics. We found important indications, applicable to the concept of a flipped MOOC, which entails turning MOOCs from mainly content-oriented delivery machines into personalized, interactive, and engaging learning environments. Our findings support the idea that MOOCs can be enriched by the orchestration of a flipped classroom approach in combination with the support of gamification and learning analytics.

  15. Desarrollo Conceptual: Perspectivas Actuales en la Adquisición Temprana de Conceptos Conceptual Development: Current Approaches to Children's Early Concept Acquisition

    Directory of Open Access Journals (Sweden)

    Andrea Sabina Taverna

    2009-01-01

    Full Text Available Se examinan cuatro propuestas teóricas actuales acerca de la formación y desarrollo temprano de conceptos: aproximaciones innatistas, enfoques asociacionistas, teorías del conocimiento nuclear y perspectivas socio-culturales. Las propuestas concuerdan en que los conceptos cumplen un rol importante en el desarrollo cognitivo, pero difieren marcadamente en el modo de explicar su adquisición y desarrollo temprano. Estas divergencias reeditan debates filosóficos clásicos acerca del lugar de la naturaleza, la experiencia, la razón y la cultura en el desarrollo del conocimiento. Se discute la necesidad de reconsiderar el desarrollo conceptual a la luz de modelos teóricos más inclusivos, si se pretende avanzar críticamente en una aproximación teórica general acerca de la formación y desarrollo de conceptos en la infancia.Four current theoretical proposals about early conceptual acquisition and development are examined: nativist perspectives, associationist views, core-knowledge theories, and socio-cultural approaches. The proposals agree that concepts play an important role in children's cognitive development, but they differ in their explanation as to how these are acquired and their early development. These differences date back to classical philosophical debates about the role of nature, experience, reason, and culture in the development of knowledge. The need to revisit conceptual development with a more inclusive theoretical approach is discussed, if critical advancement towards a general theoretical approach for understanding the formation and development of concepts in early childhood is to be achieved.

  16. Integrated approach to model decomposed flow hydrograph using artificial neural network and conceptual techniques

    Science.gov (United States)

    Jain, Ashu; Srinivasulu, Sanaga

    2006-02-01

    This paper presents the findings of a study aimed at decomposing a flow hydrograph into different segments based on physical concepts in a catchment, and modelling different segments using different technique viz. conceptual and artificial neural networks (ANNs). An integrated modelling framework is proposed capable of modelling infiltration, base flow, evapotranspiration, soil moisture accounting, and certain segments of the decomposed flow hydrograph using conceptual techniques and the complex, non-linear, and dynamic rainfall-runoff process using ANN technique. Specifically, five different multi-layer perceptron (MLP) and two self-organizing map (SOM) models have been developed. The rainfall and streamflow data derived from the Kentucky River catchment were employed to test the proposed methodology and develop all the models. The performance of all the models was evaluated using seven different standard statistical measures. The results obtained in this study indicate that (a) the rainfall-runoff relationship in a large catchment consists of at least three or four different mappings corresponding to different dynamics of the underlying physical processes, (b) an integrated approach that models the different segments of the decomposed flow hydrograph using different techniques is better than a single ANN in modelling the complex, dynamic, non-linear, and fragmented rainfall runoff process, (c) a simple model based on the concept of flow recession is better than an ANN to model the falling limb of a flow hydrograph, and (d) decomposing a flow hydrograph into the different segments corresponding to the different dynamics based on the physical concepts is better than using the soft decomposition employed using SOM.

  17. Using a Conceptual-Change Approach to Help Preservice Science Teachers Reorganize Their Knowledge Structures for Constructivist Teaching

    Science.gov (United States)

    Dhindsa, H. S.; Anderson, O. R.

    2004-02-01

    This study, based on constructivist learning theory, examined how effectively preservice chemistry teachers (N = 43) can be educated to think flexibly and to reorganize their thinking in a way that may complement diverse ways students approach the subject domain. The teacher's cognitive structure was assessed prior to and after a conceptual change intervention using flow-map narrative analyses. There was a significant change in the organization of the preservice teacher's narrative after the conceptual change intervention, including greater networking of ideas and more thematic development of the content. Hence, a conceptual change approach may be a useful way to educate teachers to be more responsive to student individual differences when planning and delivering science lessons.

  18. Kind discipline: Developing a conceptual model of a promising school discipline approach.

    Science.gov (United States)

    Winkler, Jennifer L; Walsh, Michele E; de Blois, Madeleine; Maré, Jeannette; Carvajal, Scott C

    2017-06-01

    This formative evaluation develops a novel conceptual model for a discipline approach fostering intrinsic motivation and positive relationships in schools. We used concept mapping to elicit and integrate perspectives on kind discipline from teachers, administrators, and other school staff. Three core themes describing kind discipline emerged from 11 identified clusters: (1) proactively developing a positive school climate, (2) responding to conflict with empathy, accountability, and skill, and (3) supporting staff skills in understanding and sharing expectations. We mapped the identified components of kind discipline onto a social ecological model and found that kind discipline encompasses all levels of that model including the individual, relational, environmental/structural, and even community levels. This contrasts with the dominant individual-behavioral discipline approaches that focus on fewer levels and may not lead to sustained student and staff motivation. The findings illustrate the importance of setting and communicating clear expectations and the need for them to be collaboratively developed. Products of the analysis and synthesis reported here are operationalized materials for teachers grounded in a "be kind" culture code for classrooms. Copyright © 2017 Elsevier Ltd. All rights reserved.

  19. The Value Chain Approach in One Health: Conceptual Framing and Focus on Present Applications and Challenges.

    Science.gov (United States)

    Antoine-Moussiaux, Nicolas; Peyre, Marisa; Bonnet, Pascal; Bebay, Charles; Bengoumi, Mohammed; Tripodi, Astrid

    2017-01-01

    The value chain (VC) is a major operational concept for socioeconomic analysis at meso level. Widely mobilized in development practice, it is still undergoing conceptual and practical refining, e.g., to take account of environmental and social sustainability. Briefly, VC refers to a system of value creation through the full set of actors, links, technical and commercial activities and flows involved in the provision of a good or service on a market. In the past decade, this concept has been promoted in the management of animal health. In particular, the emergence of highly pathogenic avian influenza (HPAI) has triggered an interdisciplinary dynamic including VC analysis as a central tool. These efforts promoted participatory investigation methods in the analysis of health systems. Using qualitative and quantitative data, these methods acknowledge the usefulness of actors' involvement and knowledge, hence facilitating the transdisciplinarity needed for effective action. They fit into adaptive and action-oriented strategies, fostering stakeholders' participation. Recent research on HPAI surveillance in South-East Asia merged VC and participatory approaches to develop innovative tools for analyzing constraints to information flow. On-going interventions for HPAI prevention and control as well as the prevention of other emerging zoonotic risks in Africa are presently building on this VC framework to develop strategies for its application at national and regional scales. Based on the latter experiences, this article proposes a field-based perspective on VC applications to animal and public health systems, within a One Health approach responding to the overall challenge of complexity.

  20. Sustainable employability--definition, conceptualization, and implications: A perspective based on the capability approach.

    Science.gov (United States)

    van der Klink, Jac J L; Bültmann, Ute; Burdorf, Alex; Schaufeli, Wilmar B; Zijlstra, Fred R H; Abma, Femke I; Brouwer, Sandra; van der Wilt, Gert Jan

    2016-01-01

    The aim of this paper is to propose a new model of sustainable employability based on the capability approach, encompassing the complexity of contemporary work, and placing particular emphasis on work-related values. Having evaluated existing conceptual models of work, health, and employability, we concluded that prevailing models lack an emphasis on important work-related values. Amartya Sen's capability approach (CA) provides a framework that incorporates a focus on values and reflects the complexity of sustainable employability. We developed a model of sustainable employability based on the CA. This model can be used as starting point for developing an assessment tool to investigate sustainable employability. A fundamental premise of the CA is that work should create value for the organization as well as for the worker. This approach challenges researchers, policy-makers, and practitioners to investigate what people find important and valuable--what they would like to achieve in a given (work) context--and moreover to ascertain whether people are able and enabled to do so. According to this approach, it is not only the individual who is responsible for achieving this; the work context is also important. Rather than merely describing relationships between variables, as existing descriptive models often do, the CA depicts a valuable goal: a set of capabilities that constitute valuable work. Moreover, the CA fits well with recent conceptions of health and modern insights into work, in which the individual works towards his or her own goals that s/he has to achieve within the broader goals of the organization.

  1. Conceptualization of Approaches and Thought Processes Emerging in Validating of Model in Mathematical Modeling in Technology Aided Environment

    Science.gov (United States)

    Hidiroglu, Çaglar Naci; Bukova Güzel, Esra

    2013-01-01

    The aim of the present study is to conceptualize the approaches displayed for validation of model and thought processes provided in mathematical modeling process performed in technology-aided learning environment. The participants of this grounded theory study were nineteen secondary school mathematics student teachers. The data gathered from the…

  2. Comparison of Two Different Techniques of Cooperative Learning Approach: Undergraduates' Conceptual Understanding in the Context of Hormone Biochemistry

    Science.gov (United States)

    Mutlu, Ayfer

    2018-01-01

    The purpose of the research was to compare the effects of two different techniques of the cooperative learning approach, namely Team-Game Tournament and Jigsaw, on undergraduates' conceptual understanding in a Hormone Biochemistry course. Undergraduates were randomly assigned to Group 1 (N = 23) and Group 2 (N = 29). Instructions were accomplished…

  3. Conceptual and functional approach to the design of optimized strategies of intervention for environmental restoration after a serious nuclear accident

    International Nuclear Information System (INIS)

    Vazquez, C.; Gutierrez, J.

    1997-01-01

    This work constitutes an approach to defining methodologies to deal with environmental recovery after an accident. This is a complex issue which has neither been conceptually nor functionally solved. This report summarizes the developments of the operating research projects of the Radiological Protection Programme for Intervention at CIEMAT

  4. CONCEPTUAL APPROACHES TO THE EDUCATION OF LIFE-MEANINGFUL VALUES OF TEENAGERS AND EARLY ADOLESCENCE IN UKRAINE

    Directory of Open Access Journals (Sweden)

    Katherinа Zhurba

    2015-04-01

    Full Text Available The article presents the conceptual approaches to the upbringing in the education of life-meaningful values of teenagers and early adolescence in Ukraine. The definition of life-meaningful values has been given up. The major problems and contradictions in the upbringing of the Ukrainian children were paid attention to. The dependence of the result of upbringing, from the desire and the participation of all actors: children, parents, teachers is pointed out. Conceptual approaches to education of life values meaning are analyzed on the methodological, theoretical and practical levels. The aspects of the previous researches have been underlined. In this context, a systematic approach determines the integrity of the educational process in primary and high school. Synergetic approach combines the organization and self-organization of the growing personality. Humanistic approach recognizes each child's highest value at school, family, and society. Personal-centered approach provides individual attention to him, to free choice of that or other life-meaningful values. Activity approach provides practice and deed activity of children and shows how the value of the meaning of life affects the behavior of the individual. The theoretical level of substantiation of the concept of education of children of teenagers and early youth gives ability to define key points and concepts. Practical level implies the corresponding experimental activity, the determination of propriate pedagogical conditions, the selection of content, forms and methods of education of teenagers and early adolescence. Conceptual approaches offer the opportunity to develop a modern system of education of the values of the meaning of life of teenagers and early adolescence in Ukraine. Implementation of conceptual approaches aimed at qualitative changes in the education of life-meaningful values among of teenagers and early adolescence.

  5. Further Conceptualizing Ethnic and Racial Identity Research : The Social Identity Approach and Its Dynamic Model

    NARCIS (Netherlands)

    Verkuyten, Maykel

    2016-01-01

    This article proposes a further conceptualization of ethnic and racial identity (ERI) as a fundamental topic in developmental research. Adding to important recent efforts to conceptually integrate and synthesize this field, it is argued that ERI research will be enhanced by more fully considering

  6. Conceptual and methodological approaches to evaluation of investment attractiveness of enterprises engaged in transportations

    Directory of Open Access Journals (Sweden)

    Olha Myshkovych

    2016-12-01

    Full Text Available The aim of the article is to analyze the conceptual and methodological approaches to determining the investment attractiveness of enterprises engaged in transportations. It is indicated that the investment attractiveness of transport enterprises should be determined by calculating of the overall financial situation of enterprises, which will allow potential investors to evaluate profitability and cost efficiency of its activity. An analysis of the strengths and weaknesses of the enterprise engaged in transportation can be accomplished by the evaluation of its innovative capacity. The identification of factors and reserves of the increasing of enterprise innovative development will allow distinguishing of the basic directions for the improvement of organizational and economic mechanism of its activity. With the aim of building the strategy for the strengthening of market position it is also considered important for the potential investor to obtain the information about enterprise place on the national and international markets. Political and legal environment, characterized by political stability of society and the regulatory framework of entrepreneurial and investment activity serve as a certain guarantee of the investment reliability.

  7. Interaction of thermal and mechanical processes in steep permafrost rock walls: A conceptual approach

    Science.gov (United States)

    Draebing, D.; Krautblatter, M.; Dikau, R.

    2014-12-01

    Degradation of permafrost rock wall decreases stability and can initiate rock slope instability of all magnitudes. Rock instability is controlled by the balance of shear forces and shear resistances. The sensitivity of slope stability to warming results from a complex interplay of shear forces and resistances. Conductive, convective and advective heat transport processes act to warm, degrade and thaw permafrost in rock walls. On a seasonal scale, snow cover changes are a poorly understood key control of the timing and extent of thawing and permafrost degradation. We identified two potential critical time windows where shear forces might exceed shear resistances of the rock. In early summer combined hydrostatic and cryostatic pressure can cause a peak in shear force exceeding high frozen shear resistance and in autumn fast increasing shear forces can exceed slower increasing shear resistance. On a multiannual system scale, shear resistances change from predominantly rock-mechanically to ice-mechanically controlled. Progressive rock bridge failure results in an increase of sensitivity to warming. Climate change alters snow cover and duration and, hereby, thermal and mechanical processes in the rock wall. Amplified thawing of permafrost will result in higher rock slope instability and rock fall activity. We present a holistic conceptual approach connecting thermal and mechanical processes, validate parts of the model with geophysical and kinematic data and develop future scenarios to enhance understanding on system scale.

  8. PHYSICAL REHABILITATION OF LOW BACK PAIN BASED ON A CONCEPTUAL SYSTEM APPROACHES

    Directory of Open Access Journals (Sweden)

    Olena LAZARIEVA

    2014-11-01

    Full Text Available In Europe, back pain is a common disease, this is according to European statistics. In accordance with the new case, the pain each year occurs in 5% of the population. The aim of this work is to develop a conceptual approaches to the physical rehabilitation process at the surgical treatment of patients with back pain. Materials and methods . There was researched an experience of the domestic and foreign researches in physical rehabilitation area. Methods of the research were the analysis of the references and theoretical research methods (as an analysis, interpretation and synthesis of scientific and educational literature on the study problem. Abstraction (or idealization and schematization is the allocation of the essential foundations. Also we used experimenting with schemes (as a development of their content, sophistication and usability testing at development of concepts, practical models and physical rehabilitation programs. Results. The physical rehabilitation concept at the surgical treatment of patients with back pain was developed, given by the modern science in the diagnostics field, performing difficult complex spinal surgery with the using of new tools and the knowledge from the physical rehabilitation improvement. Conclusion. The using of a systematic methodology for physical rehabilitation in the surgical treatment of patients with vertebral pathology, helps to optimize research, diagnostic, therapeutic, rehabilitative and preventive measures, providing them with the required comprehensiveness, consistency, orderliness.

  9. A conceptual approach to a citizens' observatory--supporting community-based environmental governance.

    Science.gov (United States)

    Liu, Hai-Ying; Kobernus, Mike; Broday, David; Bartonova, Alena

    2014-12-12

    In recent years there has been a trend to view the Citizens' Observatory as an increasingly essential tool that provides an approach for better observing, understanding, protecting and enhancing our environment. However, there is no consensus on how to develop such a system, nor is there any agreement on what a Citizens' Observatory is and what results it could produce. The increase in the prevalence of Citizens' Observatories globally has been mirrored by an increase in the number of variables that are monitored, the number of monitoring locations and the types of participating citizens. This calls for a more integrated approach to handle the emerging complexities involved in this field, but before this can be achieved, it is essential to establish a common foundation for Citizens' Observatories and their usage. There are many aspects to a Citizens' Observatory. One view is that its essence is a process that involves environmental monitoring, information gathering, data management and analysis, assessment and reporting systems. Hence, it requires the development of novel monitoring technologies and of advanced data management strategies to capture, analyse and survey the data, thus facilitating their exploitation for policy and society. Practically, there are many challenges in implementing the Citizens' Observatory approach, such as ensuring effective citizens' participation, dealing with data privacy, accounting for ethical and security requirements, and taking into account data standards, quality and reliability. These concerns all need to be addressed in a concerted way to provide a stable, reliable and scalable Citizens' Observatory programme. On the other hand, the Citizens' Observatory approach carries the promise of increasing the public's awareness to risks in their environment, which has a corollary economic value, and enhancing data acquisition at low or no cost. In this paper, we first propose a conceptual framework for a Citizens' Observatory

  10. Green roof rainfall-runoff modelling: is the comparison between conceptual and physically based approaches relevant?

    Science.gov (United States)

    Versini, Pierre-Antoine; Tchiguirinskaia, Ioulia; Schertzer, Daniel

    2017-04-01

    Green roofs are commonly considered as efficient tools to mitigate urban runoff as they can store precipitation, and consequently provide retention and detention performances. Designed as a compromise between water holding capacity, weight and hydraulic conductivity, their substrate is usually an artificial media differentiating significantly from a traditional soil. In order to assess green roofs hydrological performances, many models have been developed. Classified into two categories (conceptual and physically based), they are usually applied to reproduce the discharge of a particular monitored green roof considered as homogeneous. Although the resulted simulations could be satisfactory, the question of robustness and consistency of the calibrated parameters is often not addressed. Here, a modeling framework has been developed to assess the efficiency and the robustness of both modelling approaches (conceptual and physically based) in reproducing green roof hydrological behaviour. SWMM and VS2DT models have been used for this purpose. This work also benefits from an experimental setup where several green roofs differentiated by their substrate thickness and vegetation cover are monitored. Based on the data collected for several rainfall events, it has been studied how the calibrated parameters are effectively linked to their physical properties and how they can vary from one green roof configuration to another. Although both models reproduce correctly the observed discharges in most of the cases, their calibrated parameters exhibit a high inconsistency. For a same green roof configuration, these parameters can vary significantly from one rainfall event to another, even if they are supposed to be linked to the green roof characteristics (roughness, residual moisture content for instance). They can also be different from one green roof configuration to another although the implemented substrate is the same. Finally, it appears very difficult to find any

  11. The Value Chain Approach in One Health: Conceptual Framing and Focus on Present Applications and Challenges

    Directory of Open Access Journals (Sweden)

    Nicolas Antoine-Moussiaux

    2017-12-01

    Full Text Available The value chain (VC is a major operational concept for socioeconomic analysis at meso level. Widely mobilized in development practice, it is still undergoing conceptual and practical refining, e.g., to take account of environmental and social sustainability. Briefly, VC refers to a system of value creation through the full set of actors, links, technical and commercial activities and flows involved in the provision of a good or service on a market. In the past decade, this concept has been promoted in the management of animal health. In particular, the emergence of highly pathogenic avian influenza (HPAI has triggered an interdisciplinary dynamic including VC analysis as a central tool. These efforts promoted participatory investigation methods in the analysis of health systems. Using qualitative and quantitative data, these methods acknowledge the usefulness of actors’ involvement and knowledge, hence facilitating the transdisciplinarity needed for effective action. They fit into adaptive and action-oriented strategies, fostering stakeholders’ participation. Recent research on HPAI surveillance in South-East Asia merged VC and participatory approaches to develop innovative tools for analyzing constraints to information flow. On-going interventions for HPAI prevention and control as well as the prevention of other emerging zoonotic risks in Africa are presently building on this VC framework to develop strategies for its application at national and regional scales. Based on the latter experiences, this article proposes a field-based perspective on VC applications to animal and public health systems, within a One Health approach responding to the overall challenge of complexity.

  12. A Bayesian belief network approach for assessing uncertainty in conceptual site models at contaminated sites

    Science.gov (United States)

    Thomsen, Nanna I.; Binning, Philip J.; McKnight, Ursula S.; Tuxen, Nina; Bjerg, Poul L.; Troldborg, Mads

    2016-05-01

    A key component in risk assessment of contaminated sites is in the formulation of a conceptual site model (CSM). A CSM is a simplified representation of reality and forms the basis for the mathematical modeling of contaminant fate and transport at the site. The CSM should therefore identify the most important site-specific features and processes that may affect the contaminant transport behavior at the site. However, the development of a CSM will always be associated with uncertainties due to limited data and lack of understanding of the site conditions. CSM uncertainty is often found to be a major source of model error and it should therefore be accounted for when evaluating uncertainties in risk assessments. We present a Bayesian belief network (BBN) approach for constructing CSMs and assessing their uncertainty at contaminated sites. BBNs are graphical probabilistic models that are effective for integrating quantitative and qualitative information, and thus can strengthen decisions when empirical data are lacking. The proposed BBN approach facilitates a systematic construction of multiple CSMs, and then determines the belief in each CSM using a variety of data types and/or expert opinion at different knowledge levels. The developed BBNs combine data from desktop studies and initial site investigations with expert opinion to assess which of the CSMs are more likely to reflect the actual site conditions. The method is demonstrated on a Danish field site, contaminated with chlorinated ethenes. Four different CSMs are developed by combining two contaminant source zone interpretations (presence or absence of a separate phase contamination) and two geological interpretations (fractured or unfractured clay till). The beliefs in each of the CSMs are assessed sequentially based on data from three investigation stages (a screening investigation, a more detailed investigation, and an expert consultation) to demonstrate that the belief can be updated as more information

  13. Bringing appraisal theory to environmental risk perception: a review of conceptual approaches of the past 40 years and suggestions for future research

    NARCIS (Netherlands)

    Keller, Carmen; Bostrom, Ann; Kuttschreuter, M.; Savadori, Lucia; Spence, Alexia; White, Mathew

    2012-01-01

    An intensive program of 40 years of research has produced various conceptual cognitive and affective approaches to environmental risk perception. In this short review of the most relevant conceptual approaches, appraisal theory is presented as a useful means of integrating cognitive and affective

  14. CONCEPTUAL APPROACHES TO STUDY THE INNOVATIVE DEVELOPMENT OF REGIONAL SOCIO-ECONOMIC SYSTEMS

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    Svitlana Fedulova

    2017-12-01

    Full Text Available The purpose of the paper is to find out and identify conceptual approaches to the study of the innovative development of regional socio-economic systems to take into account global requirements for global water security. Methodology. We used in our study traditional and special methods, including: historical and logical method, abstraction and analogy, and system analysis methods. Results. The article deals with the problems of innovative development of regional socio-economic systems. Conceptual approaches to the study of the innovative development of these systems are determined. Theoretical approaches to regionalization are generalized and the regional typology in world regionalism is presented. The study devotes a sufficient attention to the issues of infrastructure support for regional systems, which is a prerequisite for the functioning and development of such systems. The article focuses on the priority of research of such a component of regional infrastructure as engineering and technical infrastructure. The model of regulation of development of regional socio-economic systems on the basis of infrastructure support with the consideration of world requirements of global water security is offered. Practical implications. In recent times, the discussion on the definition of the essence of the concept of “region” is rather lively. The new paradigm of the regional economy represents the region as a variety of spatial systems of various scales. Yes, there are ongoing discussions that under the region can be understood as a group of states and small-sized administrative-territorial units. Despite the important role played by such regional systems in the economy of many countries, this topic in domestic studies is not given with enough attention. Also, in the domestic scientific schools of the regional economy, studies devoted to the problems of patterns and tendencies of the formation and development of regional systems of Ukraine, the

  15. Benefits of using a Social-Ecological Systems Approach to Conceptualize and Model Wetlands Restoration

    Science.gov (United States)

    Using a social-ecological systems (SES) perspective to examine wetland restoration helps decision-makers recognize interdependencies and relations between ecological and social components of coupled systems. Conceptual models are an invaluable tool to capture, visualize, and orga...

  16. Efficient Multidisciplinary Analysis Approach for Conceptual Design of Aircraft with Large Shape Change

    Science.gov (United States)

    Chwalowski, Pawel; Samareh, Jamshid A.; Horta, Lucas G.; Piatak, David J.; McGowan, Anna-Maria R.

    2009-01-01

    The conceptual and preliminary design processes for aircraft with large shape changes are generally difficult and time-consuming, and the processes are often customized for a specific shape change concept to streamline the vehicle design effort. Accordingly, several existing reports show excellent results of assessing a particular shape change concept or perturbations of a concept. The goal of the current effort was to develop a multidisciplinary analysis tool and process that would enable an aircraft designer to assess several very different morphing concepts early in the design phase and yet obtain second-order performance results so that design decisions can be made with better confidence. The approach uses an efficient parametric model formulation that allows automatic model generation for systems undergoing radical shape changes as a function of aerodynamic parameters, geometry parameters, and shape change parameters. In contrast to other more self-contained approaches, the approach utilizes off-the-shelf analysis modules to reduce development time and to make it accessible to many users. Because the analysis is loosely coupled, discipline modules like a multibody code can be easily swapped for other modules with similar capabilities. One of the advantages of this loosely coupled system is the ability to use the medium- to high-fidelity tools early in the design stages when the information can significantly influence and improve overall vehicle design. Data transfer among the analysis modules are based on an accurate and automated general purpose data transfer tool. In general, setup time for the integrated system presented in this paper is 2-4 days for simple shape change concepts and 1-2 weeks for more mechanically complicated concepts. Some of the key elements briefly described in the paper include parametric model development, aerodynamic database generation, multibody analysis, and the required software modules as well as examples for a telescoping wing

  17. Conceptual Approaches to the Development of Economic Systems in the Context of Globalization and Regionalization

    Directory of Open Access Journals (Sweden)

    D. I.

    2017-12-01

    Full Text Available Interactions of the national and the global in economic transformations occurring in open economic systems are substantiated. Conceptual approaches to the development of economic systems in the globalization and regionalization context are summed up. It is shown that globalization is a logical consequence of mutual influences and interactions of multiple local transformations in socio-economic systems of various levels, which planetary self-organization generates the new quality of the global economic development. It is concluded that globalization has controversial impact on the transformation capacities of national economic systems that have to operate in the unfavorable condition of the growing instability of the global economic system and rapid integration in the structures with already established economic relations. The heuristic and experimental nature of economic and institutional transformations in these countries is added by splits of national economic systems and disruptions of established production links; the outstripping liberalization of foreign economic relations, creating rather external than internal pressures on national manufacturers and making them less capable to adapt to the competitive environment; the accelerated liberalization of monetary and financial systems, opening up ways to reallocation of capital from the sluggish real sector to the more flexible sector of transactions with currencies and securities; the shrinking regulatory authorities of national governments with respect of trade, competition, tax policies or social welfare; the growing domination of TNC and outflow of productive resources from national economies, important for their self-development, thus making their economic systems structurally primitive; the sharp property differentiation within societies and the increasing shares of population with low incomes.

  18. The effect of problem posing and problem solving with realistic mathematics education approach to the conceptual understanding and adaptive reasoning

    Science.gov (United States)

    Mahendra, Rengga; Slamet, Isnandar; Budiyono

    2017-12-01

    One of the difficulties of students in learning mathematics is on the subject of geometry that requires students to understand abstract things. The aim of this research is to determine the effect of learning model Problem Posing and Problem Solving with Realistic Mathematics Education Approach to conceptual understanding and students' adaptive reasoning in learning mathematics. This research uses a kind of quasi experimental research. The population of this research is all seventh grade students of Junior High School 1 Jaten, Indonesia. The sample was taken using stratified cluster random sampling technique. The test of the research hypothesis was analyzed by using t-test. The results of this study indicate that the model of Problem Posing learning with Realistic Mathematics Education Approach can improve students' conceptual understanding significantly in mathematics learning. In addition tu, the results also showed that the model of Problem Solving learning with Realistic Mathematics Education Approach can improve students' adaptive reasoning significantly in learning mathematics. Therefore, the model of Problem Posing and Problem Solving learning with Realistic Mathematics Education Approach is appropriately applied in mathematics learning especially on the subject of geometry so as to improve conceptual understanding and students' adaptive reasoning. Furthermore, the impact can improve student achievement.

  19. The Effect of Constructivist Learning Using Scientific Approach on Mathematical Power and Conceptual Understanding of Students Grade IV

    Science.gov (United States)

    Kusmaryono, Imam; Suyitno, Hardi

    2016-02-01

    This study used a model of Concurrent Embedded with the aim of: (1) determine the difference between the conceptual understanding and mathematical power of students grade fourth who take the constructivist learning using scientific approach and direct learning, (2) determine the interaction between learning approaches and initial competence on the mathematical power and conceptual of understanding, and (3) describe the mathematical power of students grade fourth. This research was conducted in the fourth grade elementary school early 2015. Data initial competence and mathematical power obtained through tests, and analyzed using statistical tests multivariate and univariate. Statistical analysis of the results showed that: (1) There are differences in the concept of understanding and mathematical power among the students who follow the scientifically-based constructivist learning than students who take the Direct Learning in terms of students initial competency (F = 5.550; p = 0.007 problem solving and contributes tremendous increase students' math skills. Researcher suggested that the learning of mathematics in schools using scientifically- based constructivist approach to improve the mathematical power of students and conceptual understanding.

  20. Optimize scientific communication skills on work and energy concept with implementation of interactive conceptual instruction and multi representation approach

    Science.gov (United States)

    Patriot, E. A.; Suhandi, A.; Chandra, D. T.

    2018-05-01

    The ultimate goal of learning in the curriculum 2013 is that learning must improve and balance between soft skills and hard skills of learners. In addition to the knowledge aspect, one of the other skills to be trained in the learning process using a scientific approach is communication skills. This study aims to get an overview of the implementation of interactive conceptual instruction with multi representation to optimize the achievement of students’ scientific communication skills on work and energy concept. The scientific communication skills contains the sub-skills were searching the information, scientific writing, group discussion and knowledge presentation. This study was descriptive research with observation method. Subjects in this study were 35 students of class X in Senior High School at Sumedang. The results indicate an achievement of optimal scientific communication skills. The greatest achievement of KKI based on observation is at fourth meeting of KKI-3, which is a sub-skill of resume writing of 89%. Allmost students responded positively to the implication of interactive conceptual instruction with multi representation approach. It can be concluded that the implication of interactive conceptual instruction with multi representation approach can optimize the achievement of students’ scientific communication skill on work and energy concept.

  1. Hydroclimatic control on suspended sediment dynamics of a regulated Alpine catchment: a conceptual approach

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    A. Costa

    2018-06-01

    Full Text Available We analyse the control of hydroclimatic factors on suspended sediment concentration (SSC in Alpine catchments by differentiating among the potential contributions of erosion and suspended sediment transport driven by erosive rainfall, defined as liquid precipitation over snow-free surfaces, ice melt from glacierized areas, and snowmelt on hillslopes. We account for the potential impact of hydropower by intercepting sediment fluxes originated in areas diverted to hydropower reservoirs, and by considering the contribution of hydropower releases to SSC. We obtain the hydroclimatic variables from daily gridded datasets of precipitation and temperature, implementing a degree-day model to simulate spatially distributed snow accumulation and snow–ice melt. We estimate hydropower releases by a conceptual approach with a unique virtual reservoir regulated on the basis of a target-volume function, representing normal reservoir operating conditions throughout a hydrological year. An Iterative Input Selection algorithm is used to identify the variables with the highest predictive power for SSC, their explained variance, and characteristic time lags. On this basis, we develop a hydroclimatic multivariate rating curve (HMRC which accounts for the contributions of the most relevant hydroclimatic input variables mentioned above. We calibrate the HMRC with a gradient-based nonlinear optimization method and we compare its performance with a traditional discharge-based rating curve. We apply the approach in the upper Rhône Basin, a large Swiss Alpine catchment heavily regulated by hydropower. Our results show that the three hydroclimatic processes – erosive rainfall, ice melt, and snowmelt – are significant predictors of mean daily SSC, while hydropower release does not have a significant explanatory power for SSC. The characteristic time lags of the hydroclimatic variables correspond to the typical flow concentration times of the basin. Despite not

  2. A conceptual approach to approximate tree root architecture in infinite slope models

    Science.gov (United States)

    Schmaltz, Elmar; Glade, Thomas

    2016-04-01

    paraboloids represent a cordate-root-system with radius r, height h and a constant, species-independent curvature. This procedure simplifies the classification of tree species into the three defined geometric solids. In this study we introduce a conceptual approach to estimate the 2- and 3-dimensional distribution of different tree root systems, and to implement it in a raster environment, as it is used in infinite slope models. Hereto we used the PCRaster extension in a python framework. The results show that root distribution and root growth are spatially reproducible in a simple raster framework. The outputs exhibit significant effects for a synthetically generated slope on local scale for equal time-steps. The preliminary results depict an initial step to develop a vegetation module that can be coupled with hydro-mechanical slope stability models. This approach is expected to yield a valuable contribution to the implementation of vegetation-related properties, in particular effects of root-reinforcement, into physically-based approaches using infinite slope models.

  3. Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.

    Science.gov (United States)

    Burns, Lori A; Vázquez-Mayagoitia, Alvaro; Sumpter, Bobby G; Sherrill, C David

    2011-02-28

    A systematic study of techniques for treating noncovalent interactions within the computationally efficient density functional theory (DFT) framework is presented through comparison to benchmark-quality evaluations of binding strength compiled for molecular complexes of diverse size and nature. In particular, the efficacy of functionals deliberately crafted to encompass long-range forces, a posteriori DFT+dispersion corrections (DFT-D2 and DFT-D3), and exchange-hole dipole moment (XDM) theory is assessed against a large collection (469 energy points) of reference interaction energies at the CCSD(T) level of theory extrapolated to the estimated complete basis set limit. The established S22 [revised in J. Chem. Phys. 132, 144104 (2010)] and JSCH test sets of minimum-energy structures, as well as collections of dispersion-bound (NBC10) and hydrogen-bonded (HBC6) dissociation curves and a pairwise decomposition of a protein-ligand reaction site (HSG), comprise the chemical systems for this work. From evaluations of accuracy, consistency, and efficiency for PBE-D, BP86-D, B97-D, PBE0-D, B3LYP-D, B970-D, M05-2X, M06-2X, ωB97X-D, B2PLYP-D, XYG3, and B3LYP-XDM methodologies, it is concluded that distinct, often contrasting, groups of these elicit the best performance within the accessible double-ζ or robust triple-ζ basis set regimes and among hydrogen-bonded or dispersion-dominated complexes. For overall results, M05-2X, B97-D3, and B970-D2 yield superior values in conjunction with aug-cc-pVDZ, for a mean absolute deviation of 0.41 - 0.49 kcal/mol, and B3LYP-D3, B97-D3, ωB97X-D, and B2PLYP-D3 dominate with aug-cc-pVTZ, affording, together with XYG3/6-311+G(3df,2p), a mean absolute deviation of 0.33 - 0.38 kcal/mol.

  4. Enhancing sediment flux control and natural hazard risk mitigation through a structured conceptual planning approach

    Science.gov (United States)

    Simoni, S.; Vignoli, G.; Mazzorana, B.

    2017-08-01

    Sediment fluxes from mountain rivers contribute to shape the geomorphologic features of lowland rivers and to establish the physical basis for an optimal set of ecosystem functions and related services to people. Through significant public funding, the hydro-morphological regimes of mountain rivers in the European Alps have been progressively altered over the last century, with the aim to provide a safe dwelling space, to boost transport, mobility and to support economic growth. We claim that the underlying planning weaknesses contribute to determine these inefficient resource allocations, since flood risk is still high and the ecosystem services are far from being optimal. Hence, with the overall aim to enhance sediment flux control and hazard risk mitigation in such heavily modified alpine streams, we propose a structured design workflow which guides the planner through system analysis and synthesis. As a first step the proposed workflow sets the relevant planning goals and assesses the protection structure functionality. Then a methodology is proposed to achieve the goals. This methodology consists in characterising the hydrologic basin of interest and the sediment availability and determining the sediment connectivity to channels. The focus is set on the detailed analysis of existing river cross sections where the sediment continuity is interrupted (e.g. slit and check dams). By retaining relevant sediment volumes these structures prevent the reactivation of hydro-morphological and associated ecological functionalities. Since their actual performance can be unsatisfying with respect to flood risk mitigation (e.g. mainly old structures), we introduce specific efficiency indicators as a support for the conceptual design stage to quantify effects related to sediment flux control and risk management. The proposed planning approach is then applied to the Gadria system (stream, slit dam, retention basin and culvert), located in South Tyrol, Italy. This case study

  5. Conceptual Approach to Forming the Basic Code of Neo-Industrial Development of a Region

    Directory of Open Access Journals (Sweden)

    Elena Leonidovna Andreeva

    2017-09-01

    Full Text Available In the article, the authors propose the conceptual fundamentals of the “code approach” to the regional neo-industrial development. The purpose of the research is to reveal the essence of the transition to a new type of industrial and economic relations through a prism of “genetic codes” of the region. We consider these codes as a system of the “racial memory” of a territory, which determines the specificity and features of neo-industrialization realization. We substantiated the hypothesis about the influence of the “genetic codes” of the region on the effectiveness of the neo-industrialization. We have defined the participants, or else the carriers of the codes in the transformation of regional inheritance for the stimulation of the neoindustrial development of region’s economy. The subject matter of the research is the distinctive features of the functioning of the determinative region’s codes. Their content determines the socio-economic specificity of the region and the features of innovative, informational, value-based and competence-based development of the territory. The determinative codes generate the dynamic codes of the region, which are understood as their derivatives. They have a high probability of occurrence, higher speed of development and distribution, internal forces that make possible the self-development of the region. The scientific contribution is the substantiation of the basic code of the regional neo-industrial development. It represents the evolutionary accumulation of the rapid changes of its innovative, informational, value-based and competence-based codes stimulating the generation and implementation of new ideas regarding to economic entities adapted to the historical and cultural conditions. The article presents the code model of neo-industrial development of the region described by formulas. We applied the system analysis methods, historical and civilization approaches, evolutionary and

  6. An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases.

    Science.gov (United States)

    Wasim, Fatima; Mahmood, Tariq; Ayub, Khurshid

    2016-07-28

    Density functional theory (DFT) calculations have been performed to study the response of polypyrrole towards nitrate ions in gas and aqueous phases. First, an accurate estimate of interaction energies is obtained by methods calibrated against the gold standard CCSD(T) method. Then, a number of low cost DFT methods are also evaluated for their ability to accurately estimate the binding energies of polymer-nitrate complexes. The low cost methods evaluated here include dispersion corrected potential (DCP), Grimme's D3 correction, counterpoise correction of the B3LYP method, and Minnesota functionals (M05-2X). The interaction energies calculated using the counterpoise (CP) correction and DCP methods at the B3LYP level are in better agreement with the interaction energies calculated using the calibrated methods. The interaction energies of an infinite polymer (polypyrrole) with nitrate ions are calculated by a variety of low cost methods in order to find the associated errors. The electronic and spectroscopic properties of polypyrrole oligomers nPy (where n = 1-9) and nPy-NO3(-) complexes are calculated, and then extrapolated for an infinite polymer through a second degree polynomial fit. Charge analysis, frontier molecular orbital (FMO) analysis and density of state studies also reveal the sensing ability of polypyrrole towards nitrate ions. Interaction energies, charge analysis and density of states analyses illustrate that the response of polypyrrole towards nitrate ions is considerably reduced in the aqueous medium (compared to the gas phase).

  7. Effect of Conceptual Change Approach on Students' Understanding of Reaction Rate Concepts

    Science.gov (United States)

    Kingir, Sevgi; Geban, Omer

    2012-01-01

    The purpose of the present study was to investigate the effect of conceptual change text oriented instruction compared to traditional instruction on 10th grade students' understanding of reaction rate concepts. 45 students from two classes of the same teacher in a public high school participated in this study. Students in the experimental group…

  8. Examining Approaches to Research on Self-Regulated Learning: Conceptual and Methodological Considerations

    Science.gov (United States)

    Karabenick, Stuart A.; Zusho, Akane

    2015-01-01

    We provide a conceptual commentary on the articles in this special issue, first by describing the unique features of each study, focusing on what we consider to be their theoretical and methodological contributions, and then by highlighting significant crosscutting themes and future directions in the study of SRL. Specifically, we define SRL to be…

  9. Toward a Conceptualization of Perceived Work-Family Fit and Balance: A Demands and Resources Approach

    Science.gov (United States)

    Voydanoff, Patricia

    2005-01-01

    Using person-environment fit theory, this article formulates a conceptual model that links work, family, and boundary-spanning demands and resources to work and family role performance and quality. Linking mechanisms include 2 dimensions of perceived work-family fit (work demands--family resources fit and family demands--work resources fit) and a…

  10. Reflections on the conceptualization and operationalization of a set-theoretic approach to employee motivation and performance research

    Directory of Open Access Journals (Sweden)

    James Christopher Ryan

    2017-01-01

    Full Text Available The current commentary offers a reflection on the conceptualizations of Lee and Raschke's (2016 proposal for a set-theoretic approach to employee motivation and organizational performance. The commentary is informed by the current author's operationalization of set-theoretic research on employee motivation which occurred contemporaneously to the work of Lee and Raschke. Observations on the state of current research on employee motivation, development of motivation theory and future directions of set-theoretic approaches to employee motivation and performance are offered.

  11. Strong systematicity through sensorimotor conceptual grounding: an unsupervised, developmental approach to connectionist sentence processing

    Science.gov (United States)

    Jansen, Peter A.; Watter, Scott

    2012-03-01

    Connectionist language modelling typically has difficulty with syntactic systematicity, or the ability to generalise language learning to untrained sentences. This work develops an unsupervised connectionist model of infant grammar learning. Following the semantic boostrapping hypothesis, the network distils word category using a developmentally plausible infant-scale database of grounded sensorimotor conceptual representations, as well as a biologically plausible semantic co-occurrence activation function. The network then uses this knowledge to acquire an early benchmark clausal grammar using correlational learning, and further acquires separate conceptual and grammatical category representations. The network displays strongly systematic behaviour indicative of the general acquisition of the combinatorial systematicity present in the grounded infant-scale language stream, outperforms previous contemporary models that contain primarily noun and verb word categories, and successfully generalises broadly to novel untrained sensorimotor grounded sentences composed of unfamiliar nouns and verbs. Limitations as well as implications to later grammar learning are discussed.

  12. Writing-to-learn in undergraduate science education: a community-based, conceptually driven approach.

    Science.gov (United States)

    Reynolds, Julie A; Thaiss, Christopher; Katkin, Wendy; Thompson, Robert J

    2012-01-01

    Despite substantial evidence that writing can be an effective tool to promote student learning and engagement, writing-to-learn (WTL) practices are still not widely implemented in science, technology, engineering, and mathematics (STEM) disciplines, particularly at research universities. Two major deterrents to progress are the lack of a community of science faculty committed to undertaking and applying the necessary pedagogical research, and the absence of a conceptual framework to systematically guide study designs and integrate findings. To address these issues, we undertook an initiative, supported by the National Science Foundation and sponsored by the Reinvention Center, to build a community of WTL/STEM educators who would undertake a heuristic review of the literature and formulate a conceptual framework. In addition to generating a searchable database of empirically validated and promising WTL practices, our work lays the foundation for multi-university empirical studies of the effectiveness of WTL practices in advancing student learning and engagement.

  13. A conceptual approach to improving care in pandemics and beyond: severe lung injury centers.

    Science.gov (United States)

    Adalja, Amesh A; Watson, Matthew; Waldhorn, Richard E; Toner, Eric S

    2013-06-01

    The events of the 2009 influenza pandemic sparked discussion regarding the need to optimize delivery of care to those most severely ill. We propose in this conceptual study that a tiered regionalization care system be instituted for patients with severe acute respiratory distress syndrome. Such system would be a component of national pandemic plans and could also be used in day-to-day operations. Copyright © 2013 Elsevier Inc. All rights reserved.

  14. Conceptual Demand of Practical Work in Science Curricula. A Methodological Approach

    Science.gov (United States)

    Ferreira, Sílvia; Morais, Ana M.

    2014-02-01

    This article addresses the issue of the level of complexity of practical work in science curricula and is focused on the discipline of Biology and Geology at high school. The level of complexity is seen in terms of the emphasis on and types of practical work and, most importantly, in terms of its level of conceptual demand as given by the complexity of scientific knowledge, the degree of inter-relation between knowledges, and the complexity of cognitive skills. The study also analyzes recontextualizing processes that may occur within the official recontextualizing field. The study is psychologically and sociologically grounded, particularly on Bernstein's theory of pedagogic discourse. It uses a mixed methodology. The results show that practical work is poorly represented in the curriculum, particularly in the case of laboratory work. The level of conceptual demand of practical work varies according to the text under analysis, between the two subjects Biology and Geology, and, within each of them, between general and specific guidelines. Aspects studied are not clearly explicated to curriculum receivers (teachers and textbooks authors). The meaning of these findings is discussed in the article. In methodological terms, the study explores assumptions used in the analysis of the level of conceptual demand and presents innovative instruments constructed for developing this analysis.

  15. Protonated o-semiquinone radical as a mimetic of the humic acids native radicals: A DFT approach to the molecular structure and EPR properties

    Science.gov (United States)

    Witwicki, Maciej; Jezierska, Julia

    2012-06-01

    Organic radicals are known to be an indispensable component of the humic acids (HA) structure. In HA two forms of radicals, stable (native) and short-lived (transient), are identified. Importantly, these radical forms can be easily differentiated by electron paramagnetic resonance (EPR) spectroscopy. This article provides a DFT-based insight into the electronic and molecular structure of the native radicals. The molecular models including an increase of the radical aromaticity and the hydrogen bonding between the radical and other functional groups of HA are taken under investigation. In consequence the interesting pieces of information on the structure of the native radical centers in HA are revealed and discussed, especially in terms of differences between the electronic structure of the native and transient forms.

  16. Generalized gravity from modified DFT

    International Nuclear Information System (INIS)

    Sakatani, Yuho; Uehara, Shozo; Yoshida, Kentaroh

    2017-01-01

    Recently, generalized equations of type IIB supergravity have been derived from the requirement of classical kappa-symmetry of type IIB superstring theory in the Green-Schwarz formulation. These equations are covariant under generalized T-duality transformations and hence one may expect a formulation similar to double field theory (DFT). In this paper, we consider a modification of the DFT equations of motion by relaxing a condition for the generalized covariant derivative with an extra generalized vector. In this modified double field theory (mDFT), we show that the flatness condition of the modified generalized Ricci tensor leads to the NS-NS part of the generalized equations of type IIB supergravity. In particular, the extra vector fields appearing in the generalized equations correspond to the extra generalized vector in mDFT. We also discuss duality symmetries and a modification of the string charge in mDFT.

  17. Generalized gravity from modified DFT

    Energy Technology Data Exchange (ETDEWEB)

    Sakatani, Yuho [Department of Physics, Kyoto Prefectural University of Medicine,Kyoto 606-0823 (Japan); Fields, Gravity and Strings, CTPU,Institute for Basic Sciences, Daejeon 34047 (Korea, Republic of); Uehara, Shozo [Department of Physics, Kyoto Prefectural University of Medicine,Kyoto 606-0823 (Japan); Yoshida, Kentaroh [Department of Physics, Kyoto University,Kitashirakawa Oiwake-cho, Kyoto 606-8502 (Japan)

    2017-04-20

    Recently, generalized equations of type IIB supergravity have been derived from the requirement of classical kappa-symmetry of type IIB superstring theory in the Green-Schwarz formulation. These equations are covariant under generalized T-duality transformations and hence one may expect a formulation similar to double field theory (DFT). In this paper, we consider a modification of the DFT equations of motion by relaxing a condition for the generalized covariant derivative with an extra generalized vector. In this modified double field theory (mDFT), we show that the flatness condition of the modified generalized Ricci tensor leads to the NS-NS part of the generalized equations of type IIB supergravity. In particular, the extra vector fields appearing in the generalized equations correspond to the extra generalized vector in mDFT. We also discuss duality symmetries and a modification of the string charge in mDFT.

  18. A Systematic Approach for Conceptual and Sustainable Process Design: Production of Methylamines From Methanol and Ammonia

    DEFF Research Database (Denmark)

    Mansouri, Seyed Soheil; Ismail, Muhammad Imran Bin; Almoor, Karim

    2012-01-01

    and environmentally acceptable plant for producing mono-methylamines, di-methylamines and tri-methylamines from methanol and ammonia. The systematic method divides the process design work into 12 sequential tasks that covers all stages of conceptual design, starting from the consideration of qualitative aspects...... of the process flow sheet and preliminary calculations to the detailed process simulations, equipment sizing, costing, an economic evaluation, and sustainability of the designed process. At the end of task-9, the base case design is obtained, which is then further refined and improved with respect to heat...

  19. Assessing the Role of Energy in Development and Climate Policies - Conceptual Approach and Key Indicators

    DEFF Research Database (Denmark)

    Halsnæs, Kirsten; Garg, Amit

    2011-01-01

    The paper discusses a number of key conceptual issues related to the role of energy in development and its potential synergies and tradeoffs with climate change. The relationship between economic development and energy over time is discussed and illustrated by data from China, India and South...... Africa, and some other countries. It concludes that energy plays an important role as a productivity enhancing factor in economic development and in human well being. Several policy goals related to sustainable development, energy, and climate can be integrated. However, meeting all these policy goals...

  20. Conceptualizing Sustainably Produced Food for Promotional Purposes: A Sustainable Marketing Approach

    Directory of Open Access Journals (Sweden)

    Cecilia Solér

    2012-03-01

    Full Text Available Progress in transforming current food consumption and production practice in a sustainable direction is slow. Communicative, sustainable consumer policy instruments such as eco-labeling schemes have limited impact outside the green segment and within the mainstream market. This article asks how sustainably produced food can be described in order to promote such food. Based on six cases, it aims to conceptualize the common denominators of sustainable food production by drawing on recent literature on sustainable marketing and on food and sustainable development. Contradictions and implications in terms of labeling schemes, global sourcing and consumer food practice are discussed.

  1. Conceptual Design Approach to Implementing Hardware-based Security Controls in Data Communication Systems

    Energy Technology Data Exchange (ETDEWEB)

    Ibrahim, Ahmad Salah; Jung, Jaecheon [KEPCO International Nuclear Graduate School, Ulsan (Korea, Republic of)

    2016-10-15

    In the Korean Advanced Power Reactor (APR1400), safety control systems network is electrically isolated and physically separated from non-safety systems data network. Unidirectional gateways, include data diode fiber-optic cabling and computer-based servers, transmit the plant safety critical parameters to the main control room (MCR) for control and monitoring processes. The data transmission is only one-way from safety to non-safety. Reverse communication is blocked so that safety systems network is protected from potential cyberattacks or intrusions from non-safety side. Most of commercials off-the-shelf (COTS) security devices are software-based solutions that require operating systems and processors to perform its functions. Field Programmable Gate Arrays (FPGAs) offer digital hardware solutions to implement security controls such as data packet filtering and deep data packet inspection. This paper presents a conceptual design to implement hardware-based network security controls for maintaining the availability of gateway servers. A conceptual design of hardware-based network security controls was discussed in this paper. The proposed design is aiming at utilizing the hardware-based capabilities of FPGAs together with filtering and DPI functions of COTS software-based firewalls and intrusion detection and prevention systems (IDPS). The proposed design implemented a network security perimeter between the DCN-I zone and gateway servers zone. Security control functions are to protect the gateway servers from potential DoS attacks that could affect the data availability and integrity.

  2. Conceptual Design Approach to Implementing Hardware-based Security Controls in Data Communication Systems

    International Nuclear Information System (INIS)

    Ibrahim, Ahmad Salah; Jung, Jaecheon

    2016-01-01

    In the Korean Advanced Power Reactor (APR1400), safety control systems network is electrically isolated and physically separated from non-safety systems data network. Unidirectional gateways, include data diode fiber-optic cabling and computer-based servers, transmit the plant safety critical parameters to the main control room (MCR) for control and monitoring processes. The data transmission is only one-way from safety to non-safety. Reverse communication is blocked so that safety systems network is protected from potential cyberattacks or intrusions from non-safety side. Most of commercials off-the-shelf (COTS) security devices are software-based solutions that require operating systems and processors to perform its functions. Field Programmable Gate Arrays (FPGAs) offer digital hardware solutions to implement security controls such as data packet filtering and deep data packet inspection. This paper presents a conceptual design to implement hardware-based network security controls for maintaining the availability of gateway servers. A conceptual design of hardware-based network security controls was discussed in this paper. The proposed design is aiming at utilizing the hardware-based capabilities of FPGAs together with filtering and DPI functions of COTS software-based firewalls and intrusion detection and prevention systems (IDPS). The proposed design implemented a network security perimeter between the DCN-I zone and gateway servers zone. Security control functions are to protect the gateway servers from potential DoS attacks that could affect the data availability and integrity

  3. GOClonto: an ontological clustering approach for conceptualizing PubMed abstracts.

    Science.gov (United States)

    Zheng, Hai-Tao; Borchert, Charles; Kim, Hong-Gee

    2010-02-01

    Concurrent with progress in biomedical sciences, an overwhelming of textual knowledge is accumulating in the biomedical literature. PubMed is the most comprehensive database collecting and managing biomedical literature. To help researchers easily understand collections of PubMed abstracts, numerous clustering methods have been proposed to group similar abstracts based on their shared features. However, most of these methods do not explore the semantic relationships among groupings of documents, which could help better illuminate the groupings of PubMed abstracts. To address this issue, we proposed an ontological clustering method called GOClonto for conceptualizing PubMed abstracts. GOClonto uses latent semantic analysis (LSA) and gene ontology (GO) to identify key gene-related concepts and their relationships as well as allocate PubMed abstracts based on these key gene-related concepts. Based on two PubMed abstract collections, the experimental results show that GOClonto is able to identify key gene-related concepts and outperforms the STC (suffix tree clustering) algorithm, the Lingo algorithm, the Fuzzy Ants algorithm, and the clustering based TRS (tolerance rough set) algorithm. Moreover, the two ontologies generated by GOClonto show significant informative conceptual structures.

  4. From the X-rays to a reliable “low cost” computational structure of caffeic acid: DFT, MP2, HF and integrated molecular dynamics-X-ray diffraction approach to condensed phases

    Science.gov (United States)

    Lombardo, Giuseppe M.; Portalone, Gustavo; Colapietro, Marcello; Rescifina, Antonio; Punzo, Francesco

    2011-05-01

    The ability of caffeic acid to act as antioxidant against hyperoxo-radicals as well as its recently found therapeutic properties in the treatment of hepatocarcinoma, still make this compound, more than 20 years later the refinement of its crystal structure, object of study. It belongs to the vast family of humic substances, which play a key role in the biodegradation processes and easily form complexes with ions widely diffused in the environment. This class of compounds is therefore interesting for potential environmental chemistry applications concerning the possible complexation of heavy metals. Our study focused on the characterization of caffeic acid as a starting necessary step, which will be followed in the future by the application of our findings on the study of the properties of caffeate anion interaction with heavy metal ions. To reach this goal, we applied a low cost approach - in terms of computational time and resources - aimed at the achievement of a high resolution, robust and trustable structure using the X-ray single crystal data, recollected with a higher resolution, as touchstone for a detailed check. A comparison between the calculations carried out with density functional theory (DFT), Hartree-Fock (HF) method and post SCF second order Møller-Plesset perturbation method (MP2), at the 6-31G ** level of the theory, molecular mechanics (MM) and molecular dynamics (MD) was performed. As a consequence we explained on one hand the possible reasons for the pitfalls of the DFT approach and on the other the benefits of using a good and robust force field developed for condensed phases, as AMBER, with MM and MD. The reliability of the latter, highlighted by the overall agreement extended up to the anisotropic displacement parameters calculated by means of MD and the ones gathered by X-ray measurements, makes it very promising for the above-mentioned goals.

  5. Experimental and density functional theory (DFT): A dual approach to probe the key properties of creatininium L-tartrate monohydrate single crystal for nonlinear optical applications

    Science.gov (United States)

    Thirumurugan, R.; Babu, B.; Anitha, K.; Chandrasekaran, J.

    2017-12-01

    A novel organic nonlinear optical (NLO) material, creatininium L-tartrate monohydrate (CTM) was synthesized and it was grown as single crystals with optical quality. 1H and 13C NMR spectral studies were performed and molecular structure of synthesized CTM compound was confirmed. Single crystal X-ray diffraction (SXRD) analysis confirmed that CTM was crystallized in orthorhombic system with non-centrosymmetric (NCS), P212121, space group. The grown crystal exhibited admirable properties such as second harmonic generation efficiency (SHG) (1.9 times KDP), and high laser damage threshold (LDT) value of 3.7 GW cm-2. CTM crystal displayed high transparency (∼60%) in the visible and near-IR region with low cut-off wavelength at 249 nm. Photoluminescence study confirmed blue wavelength emission (∼463 nm) of grown crystal. Thermal and mechanical behaviours have been successfully analysed for grown crystals. The dielectric studies were carried out for grown crystal as a function of frequencies at different temperatures. Hirshfeld surface and fingerprint plots provided the percentage of individual interactions contributed by each atom. Moreover, density functional theory (DFT) calculations have been employed to probe the frontier molecular orbitals (FMOs) and first hyperpolarizability (β) analysis of the optimized CTM structure. These results validated CTM as a suitable NLO candidate and were discussed in this work.

  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. Magnetic and thermoelectric properties of three different atomic ratio of Bi/Mn in BiMn2O5: DFT approach

    International Nuclear Information System (INIS)

    Khan, Wilayat; Reshak, A.H.; Rafezi Ahmad, Khairel; Alahmed, Z.A.

    2014-01-01

    Electronic structure and magnetic properties of the three different samples of BiMn 2 O 5 , are calculated using the density functional theory (DFT). These samples have different Bi/Mn concentration. For simplicity, we suggest to call them as A, B and C. The calculated band structures show half metallicity for all samples, and possess 100% spin polarization at the Fermi level. The spin up/down density of states are calculated using Engel–Vosko generalized gradient approximation (EV-GGA). We have discussed the effect of Mn magnetic moment (μ B ) on the electronic and magnetic properties of the entire samples. The temperature dependent thermoelectric properties like electrical and thermal conductivity, Seebeck coefficient and power factor are also calculated, employing the Boltzmann transport theory under the BoltzTraP code. Our results indicated that these properties are strongly dependent on Bi/Mn concentration. - Highlights: • FPLAPW method used for calculating the electronic Structure. • The band structure shows that the calculated compounds are half metallic. • The magnetic properties have been calculated. • Thermoelectric properties were also calculated using Boltzmann theory. • Calculated power factor shows that sample B are good thermoelectric material

  8. Betting is Loving and Bettors are Predators: A Conceptual Metaphor Approach to Online Sports Betting Advertising.

    Science.gov (United States)

    Lopez-Gonzalez, Hibai; Guerrero-Solé, Frederic; Estévez, Ana; Griffiths, Mark

    2017-10-30

    The legalisation of online gambling in multiple territories has caused a growth in the exposure of consumers to online sports betting (OSB) advertising. While some efforts have been made to understand the visible structure of betting promotional messages, little is known about the latent components of OSB advertisements. The present study sought to address this issue by examining the metaphorical conceptualisation of OSB advertising. A sample of Spanish and British television OSB advertisements from 2014 to 2016 was analysed (N = 133). Following Lakoff and Johnson's conceptual metaphor theory, four main structural metaphors that shaped how OSB advertising can be understood were identified: betting as (1) an act of love, (2) a market, (3) a sport, and (4) a natural environment. In general, these metaphors, which were found widely across 29 different betting brands, facilitated the perception of bettors as active players, with an executive role in the sport events bet upon, and greater control over bet outcomes.

  9. Development of Human-level Decision Making Algorithm for NPPs through Deep Neural Networks : Conceptual Approach

    International Nuclear Information System (INIS)

    Kim, Seung Geun; Seong, Poong Hyun

    2017-01-01

    Development of operation support systems and automation systems are closely related to machine learning field. However, since it is hard to achieve human-level delicacy and flexibility for complex tasks with conventional machine learning technologies, only operation support systems with simple purposes were developed and high-level automation related studies were not actively conducted. As one of the efforts for reducing human error in NPPs and technical advance toward automation, the ultimate goal of this research is to develop human-level decision making algorithm for NPPs during emergency situations. The concepts of SL, RL, policy network, value network, and MCTS, which were applied to decision making algorithm for other fields are introduced and combined with nuclear field specifications. Since the research is currently at the conceptual stage, more research is warranted.

  10. A conceptual approach to integrate management of ecosystem service and disservice in coastal wetlands

    Directory of Open Access Journals (Sweden)

    Jon Knight

    2017-04-01

    Full Text Available Management of coastal wetlands is increasingly difficult because of increasing pressure arising from anthropogenic causes. These include sea level and climate change as well as coastline development caused by population growth and demographic shifts, for example, amenity migration where people move to coastal communities for lifestyle reasons. Management of mangroves and salt marshes is especially difficult because maintaining ecosystem values, including the goods and services provided, is countered by the potential of enhancing or even creating ecosystem disservices, such as unpleasant odour and mosquito hazards. Here we present, explain and apply a conceptual model aimed at improving understanding of management choices that primarily focus on mitigation of disservice while enabling improvement in ecosystem services. The model was developed after more than 30 years of habitat management following modification of a salt marsh to control mosquito production. We discuss the application of the model in a mangrove forest known to produce mosquitoes and outline the benefits arising from using the model.

  11. Multi-objective optimization approach for cost management during product design at the conceptual phase

    Science.gov (United States)

    Durga Prasad, K. G.; Venkata Subbaiah, K.; Narayana Rao, K.

    2014-03-01

    The effective cost management during the conceptual design phase of a product is essential to develop a product with minimum cost and desired quality. The integration of the methodologies of quality function deployment (QFD), value engineering (VE) and target costing (TC) could be applied to the continuous improvement of any product during product development. To optimize customer satisfaction and total cost of a product, a mathematical model is established in this paper. This model integrates QFD, VE and TC under multi-objective optimization frame work. A case study on domestic refrigerator is presented to show the performance of the proposed model. Goal programming is adopted to attain the goals of maximum customer satisfaction and minimum cost of the product.

  12. Approaching a Conceptual Framework for Research on Sustainability Performance in Corporate Value Chains

    DEFF Research Database (Denmark)

    Kjærgaard, Thomas

    variations of stakeholder engagement and adopt a value chain narrative in their sustainability reporting. Multi-stakeholder reporting standards like the Global Reporting Initiative (GRI) and the UN Global Compact (UNGC) are adopted by corporations across industries, but only target sustainability issues...... in supply- and value chains to a limited extent. Though, this article proposes that the ongoing work towards new standards for integrated sustainability reporting represents a unique opportunity for increasing the presence of supply- and value chain perspectives in reporting in a way that facilitates a more...... optimal use of sustainability reports as a primary data source in research. Hence, this article proposes a conceptual framework for research on sustainability performance in corporate value chains, which potentially increases the future contributions to both the literature let alone practice. Different...

  13. Energy, fatigue, or both? A bifactor modeling approach to the conceptualization and measurement of vitality.

    Science.gov (United States)

    Deng, Nina; Guyer, Rick; Ware, John E

    2015-01-01

    Vitality is an important domain reflecting both the physical and emotional components of health-related quality of life. Because of its complexity, it has been defined and measured both broadly and narrowly. We explored the dimensionality of a very comprehensive item bank hypothesized to measure vitality and its related concepts. Secondary analyses were conducted using the responses of 1,343 adults representative of the US general population to Internet-based surveys including 42 items compiled from multiple scales (e.g., SF-36 Vitality, PROMIS-Fatigue), covering a broad range of vitality-related content areas (energy, fatigue, and their interference with physical, mental, social activities, and quality of life). Exploratory and confirmatory factor models were evaluated independently using split-half samples. Bifactor model was used to assess the essential unidimensionality of the items, in comparison with traditional unidimensional, multidimensional, and hierarchical models. Method effects of a common scale or phrase were modeled via correlating errors. The exploratory factor analysis identified one dominant factor. The confirmatory factor analysis identified a best-fitting (CFI = 0.964, RMSEA = 0.084) bifactor model with one general (vitality) and two group (energy and fatigue) factors, explaining 69, 3, and 4 % of total variance. Correlating errors accounting for the method effects were important in identifying the substantive dimensionality of the items. The bifactor model proved to be useful for evaluating the dimensionality of a complex construct. Results supported conceptualizing and measuring vitality as a unidimensional energy-fatigue construct. We encourage future studies comparing practical implications of measures based on the broader and narrower conceptualizations of vitality.

  14. Supporting learning and promoting conceptual change with box and AVOW diagrams. Part 1: Representational design and instructional approaches

    Science.gov (United States)

    Cheng, Peter C.-H.; Shipstone, David M.

    2003-02-01

    A new approach to the teaching of electricity is described that uses box and AVOW diagrams, novel representations of the properties of the electric circuit which portray current, voltage, resistance and power. The diagrams have been developed as aids to learning, understanding and problem solving. They also have the potential to promote conceptual change by challenging a number of commonly held misconceptions. The diagrams have been incorporated into A-level teaching materials on d.c. circuit theory and the rationale for this approach is contrasted with a number of strategies that have previously been reported. Part 2 of this paper (Cheng and Shipstone, International Journal of Science Education, in press) will present the results of preliminary school-based trials.

  15. CONCEPTUAL BASES OF FORMING THE SYSTEM OF FINANCIAL AND ECONOMIC PROVIDING SOCIAL PROTECTION INVOLUNTARILY DISPLACED PERSONS WITH CLUSTER APPROACH

    Directory of Open Access Journals (Sweden)

    Svitlana Kropelnytska

    2017-08-01

    Full Text Available The article systematizes approaches to financial support and social adaptation of internally displaced persons (IDPs as well as their social protection, that is based on the analysis of legal framework, situation and sources of financial and social support to the EU member states of the IDPs in Ukraine and their social security. The study of the IDPs situation and the assessment of the required resources are based on a cluster approach, which defines optimal set of problem areas requiring priority social and financial support. This allowed to develop practical recommendations for the development of a comprehensive, transparent and unified policy of social protection through the development of a conceptual framework for the financial and economic provision of social protection IDPs, which will be the basic solution to the problems of social and financial provision forced migrants in Ukraine. Key words: forced migrants, internally displaced persons, cluster, social policy, social protection, social providing, financial providing.

  16. Surface structure and reaction property of CuCl2-PdCl2 bimetallic catalyst in methanol oxycarbonylation: A DFT approach

    International Nuclear Information System (INIS)

    Meng, Qingsen; Wang, Shengping; Shen, Yongli; Yan, Bing; Wu, Yuanxin; Ma, Xinbin

    2014-01-01

    Surface structure of CuCl 2 -PdCl 2 bimetallic catalyst (Wacker-type catalyst) was built employing density functional theory (DFT) calculations, and the reaction mechanism of methanol oxycarbonylation over the CuCl 2 -PdCl 2 surfaces was also investigated. On the CuCl 2 -PdCl 2 surface, the active site for methanol oxidation was confirmed as Cu-Cl-Cu (Pd). Comparing with pure CuCl 2 surface, the introduction of Pd atom causes the electron repopulation on the surface and lowers the energy barrier for methanol oxidation, but the number of the active site decreases with the increasing of Pd doping volume. Agreed with previous experimental results, the Pd site is most favorable for the CO insertion, indicated by the lowest activation barrier for the formation of COOCH 3 on Pd atom. The lowest energy barrier for the formation of DMC appears when COOCH 3 species adsorbed on Pd atom and methoxyl adsorbed on Cu atoms, which is 0.42 eV. Finally, the reconstruction of the unsaturated surface is a spontaneous and exothermic process. Comparing with other surfaces, the rate-limiting step, methanol oxidation, on CuCl 2 -PdCl 2 surface with Pd/Cu = 1:17 has the lowest energy barrier, which is agreed with the experimental observation that PdCl 2 -CuCl 2 catalyst with Pd/Cu = 1:20 has the favorable activity. The adsorbed methoxyl will further lower the activation barrier of methanol oxidation, which is agreed with experimental observation that the Wacker-type catalysts have an induction period in the methanol oxidative carbonylation system.

  17. Surface structure and reaction property of CuCl{sub 2}-PdCl{sub 2} bimetallic catalyst in methanol oxycarbonylation: A DFT approach

    Energy Technology Data Exchange (ETDEWEB)

    Meng, Qingsen [Key Laboratory for Green Chemical Technology of Ministry of Education, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China); Wang, Shengping, E-mail: spwang@tju.edu.cn [Key Laboratory for Green Chemical Technology of Ministry of Education, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China); Shen, Yongli; Yan, Bing [Key Laboratory for Green Chemical Technology of Ministry of Education, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China); Wu, Yuanxin [School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430073 (China); Ma, Xinbin [Key Laboratory for Green Chemical Technology of Ministry of Education, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072 (China)

    2014-02-15

    Surface structure of CuCl{sub 2}-PdCl{sub 2} bimetallic catalyst (Wacker-type catalyst) was built employing density functional theory (DFT) calculations, and the reaction mechanism of methanol oxycarbonylation over the CuCl{sub 2}-PdCl{sub 2} surfaces was also investigated. On the CuCl{sub 2}-PdCl{sub 2} surface, the active site for methanol oxidation was confirmed as Cu-Cl-Cu (Pd). Comparing with pure CuCl{sub 2} surface, the introduction of Pd atom causes the electron repopulation on the surface and lowers the energy barrier for methanol oxidation, but the number of the active site decreases with the increasing of Pd doping volume. Agreed with previous experimental results, the Pd site is most favorable for the CO insertion, indicated by the lowest activation barrier for the formation of COOCH{sub 3} on Pd atom. The lowest energy barrier for the formation of DMC appears when COOCH{sub 3} species adsorbed on Pd atom and methoxyl adsorbed on Cu atoms, which is 0.42 eV. Finally, the reconstruction of the unsaturated surface is a spontaneous and exothermic process. Comparing with other surfaces, the rate-limiting step, methanol oxidation, on CuCl{sub 2}-PdCl{sub 2} surface with Pd/Cu = 1:17 has the lowest energy barrier, which is agreed with the experimental observation that PdCl{sub 2}-CuCl{sub 2} catalyst with Pd/Cu = 1:20 has the favorable activity. The adsorbed methoxyl will further lower the activation barrier of methanol oxidation, which is agreed with experimental observation that the Wacker-type catalysts have an induction period in the methanol oxidative carbonylation system.

  18. Conceptual, Pedagogical, Cultural, and Political Dilemmas of Implementing a Constructivist Workshop Approach to Teaching Literacy

    Science.gov (United States)

    Porath, Suzanne L.

    2016-01-01

    Approached as an epistemology, implementing a constructivist workshop approach to literacy can challenge the traditional paradigm of teacher-focused instruction and transform to one where students construct knowledge together and learn through active engagement in authentic reading and writing. This study illustrated how two third-grade teachers…

  19. Collaboration management framework for OEM - suppliers relationships: a trust-based conceptual approach

    Science.gov (United States)

    Belkadi, Farouk; Messaadia, Mourad; Bernard, Alain; Baudry, David

    2017-08-01

    Due to the increased competitiveness and the diversity of requirements in today's markets, manufacturing companies need to join their competencies and resources to propose innovative solutions for each specific market, with the possibility to transpose these solutions to another market, by means of slight adaptations. Thus, manufacturing firms must constantly conduct new collaborations with known partners in most cases, but also with new partners. The critical question for managers in this latter case is how to define the best collaborative strategy according to the goals of the project and the specificity of the target market. This paper tackles the problem by proposing a conceptual framework for supporting the management of collaborative situations in the case of Original equipment manufacturers (OEMs). Based on the concept of trust level, the framework proposes a classification of different collaboration modes to be adopted in various contexts of inter-enterprise relationships, in manufacturing sector. The aim is to support the flexible navigation between different collaborative situations by taking into account all decision-making levels from the strategy to the implementation of the information technologies (IT) systems at the operational level.

  20. Race and gender matter: a multidimensional approach to conceptualizing and measuring stress in African American women.

    Science.gov (United States)

    Woods-Giscombé, Cheryl L; Lobel, Marci

    2008-07-01

    Based on prior research and theory, the authors constructed a multidimensional model of stress in African American women comprised of race-related, gender-related, and generic stress. Exposure to and appraisal of these three types of stress were combined into a higher-order global stress factor. Using structural equation modeling, the fit of this stress factor and its ability to predict distress symptoms were examined in 189 socioeconomically diverse African American women aged 21 to 78. Results support the multidimensional conceptualization and operationalization of stress. Race-related, gender-related, and generic stress contributed equally to the global stress factor, and global stress predicted a significant amount of variance in distress symptoms and intensity. This model exhibited better fit than a model without a global stress factor, in which each stress component predicted distress directly. Furthermore, race-related, gender-related, and generic stress did not contribute to distress beyond their representation in the global stress factor. These findings illustrate that stress related to central elements of identity, namely race and gender, cohere with generic stress to define the stress experience of African American women. Copyright (c) 2008 APA, all rights reserved.

  1. The magnet designation process: a qualitative approach using Donabedian's conceptual framework.

    Science.gov (United States)

    Upenieks, Valda V; Abelew, Sheryl

    2006-01-01

    Twelve nurse leaders and 12 registered nurses from 2 hospitals were interviewed to gain an understanding on the process for preparing for magnet designation. These leaders and nurses provided insight into whether a cultural shift within the organization was occurring while striving for magnet designation and the level of staff nurses' engagement during the process. Donabedian's framework provided the conceptual context for this study. According to Donabedian, stable organizational structures will influence professional nursing processes and result in better outcomes as measured by magnet status. The authors discuss how a magnet culture is achieved when structural factors such as adequate staffing and pay are present before building the processes, as well as the ways certain ingredients such as professional governance councils need to be primed to achieve the desired magnet outcome. However, transforming the culture into a "valued-practice" magnet organization entails a paradigm shift marked by the willingness to share information and the depth and breadth of commitment toward staff engagement in fulfilling the mission of a culture that truly values nursing expertise.

  2. Safety based on organisational learning (SOL) - Conceptual approach and verification of a method for event analysis

    International Nuclear Information System (INIS)

    Miller, R.; Wilpert, B.; Fahlbruch, B.

    1999-01-01

    This paper discusses a method for analysing safety-relevant events in NPP which is known as 'SOL', safety based on organisational learning. After discussion of the specific organisational and psychological problems examined in the event analysis, the analytic process using the SOL approach is explained as well as the required general setting. The SOL approach has been tested both with scientific experiments and from the practical perspective, by operators of NPPs and experts from other branches of industry. (orig./CB) [de

  3. A conceptual model of people's approach to sanitation

    Energy Technology Data Exchange (ETDEWEB)

    Avvannavar, Santosh M. [Center for Sustainable Technologies, Indian Institute of Science, Bangalore-560012, Karnataka (India)], E-mail: santosh@astra.iisc.ernet; Mani, Monto [Center for Sustainable Technologies, Indian Institute of Science, Bangalore-560012, Karnataka (India)

    2008-02-01

    Sanitation is a term primarily used to characterize the safe and sound handling (and disposal) of human excreta - or simply, people's approach to take-care of their (unavoidable) primal urge. According to the recent Human Development Report 2006 Global access to proper sanitation stands at approximately 58% with 37% being a conservative estimate both for South Asia and Sub-Saharan Africa. Various multi-million dollar sanitation programmes the world over have had little success, often due to inadequate understanding of people's sanitation approach. Sanitation approach includes the perception, feel and practices involved in satisficing the primal need to defecate and urinate (and their disposal). This paper presents a structure to understand the nature of psycho-socio-economic influences that determine societal approach to sanitation. Societies across the globe have evolved imbibing diverse influences attributed to the local environment, religion, cultural practices, war, etc. While a civilization's living environment reflects these influences in their built-environment characteristics, the influences are often deep-rooted and can be traced to the way the community members satisfice their need to defecate and urinate (sanitation approach). The objective of this paper is to trace the various approaches that diverse societies/civilizations, over time, across the world have had towards sanitation, and present a structure to articulate and understand determining factors. Sanitation also involves other domestic (solid and liquid) waste disposal but in the context of this paper the scope of sanitation has been restricted to human excreta alone. The structure presented and discussed in this paper would be useful in understanding a community better in terms of providing appropriate sanitation. It is hoped that this structure be considered as a basis for further refinement and detailed research into each of the factors determining people's sanitation

  4. Thematic approach and complex scientific school knowledge: thematic and conceptual organization as proposals of open educational path

    Directory of Open Access Journals (Sweden)

    Giselle Watanabe

    2017-12-01

    Full Text Available In a traditional way, the school knowledge of the sciences, especially in high school, is consolidated from a set of conceptual contents that reflects a given historical construction of the referred science, whether Biology, Physics or Chemistry. In this format, textbooks generally present a more deterministic and reductionist view. There are several consequences, in this scheme that impact the formation of students, among them a mechanized learning and little contextual meaning. In an opposing movement to these limitations, the thematic approaches have been proposed and discussed in research of science teaching field, which propose a treatment of a given topic that is considered relevant for the formation of the youth. However, the organization by themes makes it difficult to integrate into the school curricular culture. Facing this question, this article intends to investigate potential ways of dealing with the two mentioned approaches (traditional and thematic methods, identifying possibilities for the building of knowledge with the potential to promote a more critical and reflexive formation. Methodologically, in this perspective, the research proposes a theoretical reflection from the complexity view about the works with themes, but considering the national school reality. From these considerations emerge the proposal of articulation between two forms of organization, conceptual and thematic, which create space for diversified choices by teachers, based on issues of their school daily life and their training goals. These choices are represented by what we call open thematic pathways. From the results, it may be concluded that the proposed strategies can promote an alternative view of science, the complexity idea, to address questions of an open and dynamic nature and, in this way; it may allow reflections about perceptions, attitudes and values. At same time, it aims to ways of acting of teachers with greater autonomy and protagonism

  5. State strategies of governance in biomedical innovation: aligning conceptual approaches for understanding 'Rising Powers' in the global context

    Directory of Open Access Journals (Sweden)

    Faulkner Alex

    2011-02-01

    Full Text Available Abstract Background 'Innovation' has become a policy focus in its own right in many states as they compete to position themselves in the emerging knowledge economies. Innovation in biomedicine is a global enterprise in which 'Rising Power' states figure prominently, and which undoubtedly will re-shape health systems and health economies globally. Scientific and technological innovation processes and policies raise difficult issues in the domains of science/technology, civil society, and the economic and healthcare marketplace. The production of knowledge in these fields is complex, uncertain, inter-disciplinary and inter-institutional, and subject to a continuing political struggle for advantage. As part of this struggle, a wide variety of issues - regulation, intellectual property, ethics, scientific boundaries, healthcare market formation - are raised and policy agendas negotiated. Methods A range of social science disciplines and approaches have conceptualised such innovation processes. Against a background of concepts such as the competition state and the developmental state, and national innovation systems, we give an overview of a range of approaches that have potential for advancing understanding of governance of global life science and biomedical innovation, with special reference to the 'Rising Powers', in order to examine convergences and divergences between them. Conceptual approaches that we focus on include those drawn from political science/political economy, sociology of technology; Innovation Studies and Science & Technology Studies. The paper is part of a project supported by the UK ESRC's Rising Powers programme. Results We show convergences and complementarities between the approaches discussed, and argue that the role of the national state itself has become relatively neglected in much of the relevant theorising. Conclusions We conclude that an approach is required that enables innovation and governance to be seen as 'co

  6. State strategies of governance in biomedical innovation: aligning conceptual approaches for understanding 'Rising Powers' in the global context

    Science.gov (United States)

    2011-01-01

    Background 'Innovation' has become a policy focus in its own right in many states as they compete to position themselves in the emerging knowledge economies. Innovation in biomedicine is a global enterprise in which 'Rising Power' states figure prominently, and which undoubtedly will re-shape health systems and health economies globally. Scientific and technological innovation processes and policies raise difficult issues in the domains of science/technology, civil society, and the economic and healthcare marketplace. The production of knowledge in these fields is complex, uncertain, inter-disciplinary and inter-institutional, and subject to a continuing political struggle for advantage. As part of this struggle, a wide variety of issues - regulation, intellectual property, ethics, scientific boundaries, healthcare market formation - are raised and policy agendas negotiated. Methods A range of social science disciplines and approaches have conceptualised such innovation processes. Against a background of concepts such as the competition state and the developmental state, and national innovation systems, we give an overview of a range of approaches that have potential for advancing understanding of governance of global life science and biomedical innovation, with special reference to the 'Rising Powers', in order to examine convergences and divergences between them. Conceptual approaches that we focus on include those drawn from political science/political economy, sociology of technology; Innovation Studies and Science & Technology Studies. The paper is part of a project supported by the UK ESRC's Rising Powers programme. Results We show convergences and complementarities between the approaches discussed, and argue that the role of the national state itself has become relatively neglected in much of the relevant theorising. Conclusions We conclude that an approach is required that enables innovation and governance to be seen as 'co-producing' each other in a multi

  7. Regulating industrial wastewater discharged to public wastewater treatment plants - A conceptual approach

    DEFF Research Database (Denmark)

    Grüttner, Henrik

    1997-01-01

    The paper describes some of the basic principles behind the DEPA Guidelines for discharge of industrial wastewater to public sewers set in operation in 1995 and evaluates some of the experiences with the implementation. It is described how such guidelines support the approach of pollution...... prevention and the implementation of cleaner technology by putting a stress on the industry. Further an approach for the balance between environmental and technological considerations is introduced. The need for easily understandable environmental priorities is stressed and a concept for this is presented...

  8. Economic optimization of natural hazard protection - conceptual study of existing approaches

    Science.gov (United States)

    Spackova, Olga; Straub, Daniel

    2013-04-01

    Risk-based planning of protection measures against natural hazards has become a common practice in many countries. The selection procedure aims at identifying an economically efficient strategy with regard to the estimated costs and risk (i.e. expected damage). A correct setting of the evaluation methodology and decision criteria should ensure an optimal selection of the portfolio of risk protection measures under a limited state budget. To demonstrate the efficiency of investments, indicators such as Benefit-Cost Ratio (BCR), Marginal Costs (MC) or Net Present Value (NPV) are commonly used. However, the methodologies for efficiency evaluation differ amongst different countries and different hazard types (floods, earthquakes etc.). Additionally, several inconsistencies can be found in the applications of the indicators in practice. This is likely to lead to a suboptimal selection of the protection strategies. This study provides a general formulation for optimization of the natural hazard protection measures from a socio-economic perspective. It assumes that all costs and risks can be expressed in monetary values. The study regards the problem as a discrete hierarchical optimization, where the state level sets the criteria and constraints, while the actual optimization is made on the regional level (towns, catchments) when designing particular protection measures and selecting the optimal protection level. The study shows that in case of an unlimited budget, the task is quite trivial, as it is sufficient to optimize the protection measures in individual regions independently (by minimizing the sum of risk and cost). However, if the budget is limited, the need for an optimal allocation of resources amongst the regions arises. To ensure this, minimum values of BCR or MC can be required by the state, which must be achieved in each region. The study investigates the meaning of these indicators in the optimization task at the conceptual level and compares their

  9. Toward validation of a structural approach to conceptualizing psychopathology: A special section of the Journal of Abnormal Psychology.

    Science.gov (United States)

    Krueger, Robert F; Tackett, Jennifer L; MacDonald, Angus

    2016-11-01

    Traditionally, psychopathology has been conceptualized in terms of polythetic categories derived from committee deliberations and enshrined in authoritative psychiatric nosologies-most notably the Diagnostic and Statistical Manual of Mental Disorders (DSM; American Psychiatric Association [APA], 2013). As the limitations of this form of classification have become evident, empirical data have been increasingly relied upon to investigate the structure of psychopathology. These efforts have borne fruit in terms of an increasingly consistent set of psychopathological constructs closely connected with similar personality constructs. However, the work of validating these constructs using convergent sources of data is an ongoing enterprise. This special section collects several new efforts to use structural approaches to study the validity of this empirically based organizational scheme for psychopathology. Inasmuch as a structural approach reflects the natural organization of psychopathology, it has great potential to facilitate comprehensive organization of information on the correlates of psychopathology, providing evidence for the convergent and discriminant validity of an empirical approach to classification. Here, we highlight several themes that emerge from this burgeoning literature. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

  10. An Overview of the Adaptive Robust DFT

    Directory of Open Access Journals (Sweden)

    Djurović Igor

    2010-01-01

    Full Text Available Abstract This paper overviews basic principles and applications of the robust DFT (RDFT approach, which is used for robust processing of frequency-modulated (FM signals embedded in non-Gaussian heavy-tailed noise. In particular, we concentrate on the spectral analysis and filtering of signals corrupted by impulsive distortions using adaptive and nonadaptive robust estimators. Several adaptive estimators of location parameter are considered, and it is shown that their application is preferable with respect to non-adaptive counterparts. This fact is demonstrated by efficiency comparison of adaptive and nonadaptive RDFT methods for different noise environments.

  11. A Bayesian belief network approach for assessing uncertainty in conceptual site models at contaminated sites

    DEFF Research Database (Denmark)

    Thomsen, Nanna Isbak; Binning, Philip John; McKnight, Ursula S.

    2016-01-01

    the most important site-specific features and processes that may affect the contaminant transport behavior at the site. However, the development of a CSM will always be associated with uncertainties due to limited data and lack of understanding of the site conditions. CSM uncertainty is often found...... to be a major source of model error and it should therefore be accounted for when evaluating uncertainties in risk assessments. We present a Bayesian belief network (BBN) approach for constructing CSMs and assessing their uncertainty at contaminated sites. BBNs are graphical probabilistic models...... that are effective for integrating quantitative and qualitative information, and thus can strengthen decisions when empirical data are lacking. The proposed BBN approach facilitates a systematic construction of multiple CSMs, and then determines the belief in each CSM using a variety of data types and/or expert...

  12. A support approach for the conceptual design of energy-efficient cooker hoods

    International Nuclear Information System (INIS)

    Cicconi, Paolo; Landi, Daniele; Germani, Michele; Russo, Anna Costanza

    2017-01-01

    Highlights: •An eco-innovation approach to support the design of household appliances. •The research is focused on the energy labelling for kitchen hoods. •A software platform provides tools to configure and optimize new solutions. •A tool can calculate the energy efficiency indexes of a product configuration. -- Abstract: In Europe, kitchen hoods currently come with an energy label showing their energy efficiency class and other information regarding the energy consumption and noise level, as established by the European Energy Labelling Directive. Because of recent regulations, designs of cooker hoods must consider new issues, such as the evaluation of the energy efficiency, analysis of the energy consumption, and product lifecycle impact. Therefore, the development of eco-driven products requires Ecodesign tools to support eco-innovation and related sustainability improvements. The scope of the proposed research is to define a method and an agile and affordable platform tool that can support designers in the early estimation of product energy performance, including the calculation of energy efficiency indexes. The approach also considers the use of genetic algorithm methods to optimize the product configuration in terms of energy efficiency. The research context concerns large and small productions of kitchen hoods. The paper describes the methodological approach within the developed tool. The results show a good correlation between real efficiency values and calculated ones. A validation activity has been described, and a test case shows how to apply the proposed approach for the design of a new efficient product with an A-class Energy Efficiency Index.

  13. Gobernanza en salud: un aporte conceptual y analítico para la investigación Governance in health: a conceptual and analytical approach to research

    Directory of Open Access Journals (Sweden)

    Marc Hufty

    2006-01-01

    Full Text Available Existe una notoria ausencia de coherencia conceptual en el uso de los términos gobernabilidad y gobernanza (considerado sinónimo de "gobernancia" en América Latina, tanto en ciencias sociales y políticas, como en el dominio de la salud. Esto se expresa con mayor fuerza en una diferente comprensión del término gobernanza por parte de los investigadores, un uso heterogéneo en ámbitos académicos, su desconocimiento por parte de los tomadores de decisión, y una gran confusión y ambigüedad de significados en su uso por parte de unos y de otros. En contraposición al uso predominante de carácter normativo, promocionado por parte de la mayoría de las agencias internacionales, se propone aquí el desarrollo y aplicación de un marco conceptual-analítico de gobernanza para la investigación en sistemas y servicios de salud. Los avances en el diseño del marco metodológico fueron aplicados en una investigación de evaluación del Seguro Público de Salud de Provincia de Buenos Aires, Argentina. Ello permitió valorar su utilidad como herramienta para sistematizar la complejidad social, política e institucional de los procesos de formulación e implementación de las políticas de salud.In the Latin American region there is a notable absence of conceptual coherency in the use of the terms governability and governance. This is true for their application to both the social and political sciences and health. Researchers' understanding of governance varies, and the concept is used heterogeneously within academic circles, with ignorance of the term on the part of decision-makers and great confusion and ambiguity in the meanings used by researchers and decision-makers in the health sector. Instead of the prevailing normative use, promoted by most international agencies, a conceptual and analytical framework for governance is proposed here for health systems and services research. Advances in the design of this framework were used to evaluate the

  14. Muon contact hyperfine field in metals: A DFT calculation

    Science.gov (United States)

    Onuorah, Ifeanyi John; Bonfà, Pietro; De Renzi, Roberto

    2018-05-01

    In positive muon spin rotation and relaxation spectroscopy it is becoming customary to take advantage of density functional theory (DFT) based computational methods to aid the experimental data analysis. DFT-aided muon site determination is especially useful for measurements performed in magnetic materials, where large contact hyperfine interactions may arise. Here we present a systematic analysis of the accuracy of the ab initio estimation of muon's hyperfine contact field on elemental transition metals, performing state-of-the-art spin-polarized plane-wave DFT and using the projector-augmented pseudopotential approach, which allows one to include the core state effects due to the spin ordering. We further validate this method in not-so-simple, noncentrosymmetric metallic compounds, presently of topical interest for their spiral magnetic structure giving rise to skyrmion phases, such as MnSi and MnGe. The calculated hyperfine fields agree with experimental values in all cases, provided the spontaneous spin magnetization of the metal is well reproduced within the approach. To overcome the known limits of the conventional mean-field approximation of DFT on itinerant magnets, we adopt the so-called reduced Stoner theory [L. Ortenzi et al., Phys. Rev. B 86, 064437 (2012), 10.1103/PhysRevB.86.064437]. We establish the accuracy of the estimated muon contact field in metallic compounds with DFT and our results show improved agreement with experiments compared to those of earlier publications.

  15. A conceptual approach to the estimation of societal willingness-to-pay for nuclear safety programs

    International Nuclear Information System (INIS)

    Pandey, M.D.; Nathwani, J.S.

    2003-01-01

    The design, refurbishment and future decommissioning of nuclear reactors are crucially concerned with reducing the risk of radiation exposure that can result in adverse health effects and potential loss of life. To address this concern, large financial investments have been made to ensure safety of operating nuclear power plants worldwide. The efficacy of the expenditures incurred to provide safety must be judged against the safety benefit to be gained from such investments. We have developed an approach that provides a defendable basis for making that judgement. If the costs of risk reduction are disproportionate to the safety benefits derived, then the expenditures are not optimal; in essence the societal resources are being diverted away from other critical areas such as health care, education and social services that also enhance the quality of life. Thus, the allocation of society's resources devoted to nuclear safety must be continually appraised in light of competing needs, because there is a limit on the resources that any society can devote to extend life. The purpose of the paper is to present a simple and methodical approach to assessing the benefits of nuclear safety programs and regulations. The paper presents the Life-Quality Index (LQI) as a tool for the assessment of risk reduction initiatives that would support the public interest and enhance both safety and the quality of life. The LQI is formulated as a utility function consistent with the principles of rational decision analysis. The LQI is applied to quantify the societal willingness-to-pay (SWTP) for safety measures enacted to reduce of the risk of potential exposures to ionising radiation. The proposed approach provides essential support to help improve the cost-benefit analysis of engineering safety programs and safety regulations.

  16. Conceptual approaches to innovative energy saving technologies and reducing greenhouse effect

    Energy Technology Data Exchange (ETDEWEB)

    Buyadgie, Dmytro; Sechenyh, Vitaliy; Buyadgie, Olexiy; Nichenko, Sergii; Vasil' ev, Igor

    2010-09-15

    The study attempts a comprehensive overview of the effects of human activities and proposes technical solutions for compensation of human anthropogenic intervention. Attention is focused on energy consumption optimization and reduction of harmful emissions at current stage of civilization development. Natural sources of energy and their associated greenhouse gases (GHG) emissions are considered in the paper along with the existed approaches to energy utilization, its merits and demerits. The role of heat-utilizing thermotransformers in reduction of thermal release and GHG emissions is specified. The examples of energy efficient technologies, based on application of jet devices, are presented in the study.

  17. Representational Approach: A Conceptual Framework to Guide Patient Education Research and Practice.

    Science.gov (United States)

    Arida, Janet A; Sherwood, Paula R; Flannery, Marie; Donovan, Heidi S

    2016-11-01

    Illness representations are cognitive structures that individuals rely on to understand and explain their illnesses and associated symptoms. The Representational Approach (RA) to patient education offers a theoretically based, clinically useful model that can support oncology nurses to develop a shared understanding of patients' illness representations to collaboratively develop highly personalized plans for symptom management and other important self-management behaviors. This article discusses theoretical underpinnings, practical applications, challenges, and future directions for incorporating illness representations and the RA in clinical and research endeavors.

  18. Building an Inclusive Definition of E-Learning: An Approach to the Conceptual Framework

    OpenAIRE

    Albert Sangrà; Dimitrios Vlachopoulos; Nati Cabrera

    2012-01-01

    E-learning is part of the new dynamic that characterises educational systems at the start of the 21st century. Like society, the concept of e-learning is subject to constant change. In addition, it is difficult to come up with a single definition of e-learning that would be accepted by the majority of the scientific community. The different understandings of e-learning are conditioned by particular professional approaches and interests.An international project, based on the participation of e...

  19. Product Family Approach in E-Waste Management: A Conceptual Framework for Circular Economy

    Directory of Open Access Journals (Sweden)

    Keshav Parajuly

    2017-05-01

    Full Text Available As the need for a more circular model is being increasingly pronounced, a fundamental change in the end-of-life (EoL management of electrical and electronic products (e-products is required in order to prevent the resource losses and to promote the reuse of products and components with remaining functionality. However, the diversity of product types, design features, and material compositions pose serious challenges for the EoL managers and legislators alike. In order to address these challenges, we propose a framework that is based on the ‘product family’ philosophy, which has been used in the manufacturing sector for a long time. For this, the product families can be built based on intrinsic and extrinsic attributes of e-products as well as of the EoL management system. Such an approach has the potential to improve the current EoL practices and to support designers in making EoL thinking operational during the product design stage. If supported by a better EoL collection, presorting and testing platform, and a family-centric approach for material recovery, such a framework carries the potential to avoid the losses occurring in today’s e-waste management system. This, in turn, could facilitate a smooth transition towards a circular model for the electrical and electronic industry.

  20. Urban Marketing and its Impact over the Touristic Attractiveness of the Cities – A Conceptual Approach

    Directory of Open Access Journals (Sweden)

    Elena Alexa

    2010-12-01

    Full Text Available Considering the current issues the urban centers are dealing with, the amplified city competitiveness and the increased demand of qualitative public services, it appears the need to apply new urban management approaches, more oriented toward the market and the current needs of the city. The competitive environment pressure creates the need to pass from an entirely administrative approach to a more managerial one, in all aspects regarding the current problems of the cities. Thus, the urban stakeholders borrow more and more often working methods and techniques specific until now only for the private sector, in order to increase the public service’s performance and to sustainable develop their community. Urban marketing came as a natural response to the cities needs to bring added value to their urban management strategies. The final objective is to increase the cities attractiveness for different target groups: starting with the current and future inhabitants, continuing with tourists and finishing with potential investors, which by relocating their business, could become a part of the faster and more sustainable urban development.

  1. NASA Green Flight Challenge: Conceptual Design Approaches and Technologies to Enable 200 Passenger Miles per Gallon

    Science.gov (United States)

    Wells, Douglas P.

    2011-01-01

    The Green Flight Challenge is one of the National Aeronautics and Space Administration s Centennial Challenges designed to push technology and make passenger aircraft more efficient. Airliners currently average around 50 passenger-miles per gallon and this competition will push teams to greater than 200 passenger-miles per gallon. The aircraft must also fly at least 100 miles per hour for 200 miles. The total prize money for this competition is $1.65 Million. The Green Flight Challenge will be run by the Comparative Aircraft Flight Efficiency (CAFE) Foundation September 25 October 1, 2011 at Charles M. Schulz Sonoma County Airport in California. Thirteen custom aircraft were developed with electric, bio-diesel, and other bio-fuel engines. The aircraft are using various technologies to improve aerodynamic, propulsion, and structural efficiency. This paper will explore the feasibility of the rule set, competitor vehicles, design approaches, and technologies used.

  2. Public policy managers councils under the focus of the theory of organizations : theoretical- conceptual approaches

    Directory of Open Access Journals (Sweden)

    Fernanda Gabriela Gandra Pimenta Magalhães

    2016-01-01

    Full Text Available This paper do approaches between organizational theory and councils, proposing a deepening of the different perspectives of the object. The interfaces are displayed between the object and theory, followed by the similarities between them and the themes of organizational theory. The goal is to show the intersection points, the contribution of organizational studies for the understanding of this object. It was concluded that the different perspectives presented are complementary, indicating that the councils, places permeated by conflicts of power and cultural issues, constitute new organizational form that is implemented through partnerships networks between society and state. This infers also that the institutionalization of conuncils includes a new time and form of public management, developed under the logic of substantive rational action and humanistic paradigm.

  3. Critical infrastructures at risk: A need for a new conceptual approach and extended analytical tools

    International Nuclear Information System (INIS)

    Kroeger, Wolfgang

    2008-01-01

    Recent decades have witnessed on the one hand a much greater and tighter integration of goods or services supply systems and growing interconnectedness as well as changing organizational and operational factors, and on the other hand an increased social vulnerability in the face of accidental or intentional disruption. The work of the International Risk Governance Council (IRGC) in the field of critical infrastructures has focused on both the risks associated with five individual infrastructures and the issues associated with the increasing interdependence between them. This paper presents a selection of system weaknesses and a number of policy options that have been identified and highlights issues for further investigation and dialogue with stakeholders. Furthermore, the need to extend current modeling and simulation techniques in order to cope with the increasing system complexity is elaborated. An object-oriented, hybrid modeling approach promising to overcome some of the shortcomings of traditional methods is presented

  4. Urban Adaptation to Climate Change Plans and Policies – the Conceptual Framework of a Methodological Approach

    Directory of Open Access Journals (Sweden)

    Julianna Kiełkowska

    2018-03-01

    Full Text Available The adaptation of urbanised areas to climate change is currently one of the key challenges in the domain of urban policy. The diversity of environmental determinants requires the formulation of individual plans dedicated to the most significant local issues. This article serves as a methodic proposition for the stage of retrieving data (with the PESTEL and the Delphic method, systemic diagnosis (evaluation of risk and susceptibility, prognosis (goal trees, goal intensity map and the formulation of urban adaptation plans. The suggested solution complies with Polish guidelines for establishing adaptation plans. The proposed methodological approach guarantees the participation of various groups of stakeholders in the process of working on urban adaptation plans, which is in accordance with the current tendencies to strengthen the role of public participation in spatial management.

  5. Region innovation and investment development: conceptual theoretical approach and business solutions

    Directory of Open Access Journals (Sweden)

    Zozulya D.M.

    2017-01-01

    Full Text Available The article describes essential problems of the region business innovation and investment development under current conditions, issues of crisis restrictions negotiation and innovation-driven economy formation. The relevance of the research is defined by the need of effective tools creation for business innovation and investment development and support, which can be applied, first, to increase efficiency of the region industrial activity, then improve production competitiveness on the innovative basis, overcome existing problems and provide sustainable innovation development in the region. The results of conducted research are represented in the article including region innovation and investment development concept model made up by the authors on the basis of system theoretical approach. The tools of the region innovation development defined in the concept model are briefly reviewed in the article. The most important of them include engineering marketing (marketing of scientific and technical innovations, strategic planning, benchmarking, place marketing and business process modeling.

  6. The Conceptual Approaches to Strategic Management of Region Using the Spatially Localized Agrarian Economic Systems

    Directory of Open Access Journals (Sweden)

    Petrenko Natalia О.

    2017-10-01

    Full Text Available The article is aimed at improving the theoretical and methodical provisions of the cluster approach to development of the spatially localized systems of the agricultural sector of Ukrainian economy at the regional level. Based on generalizing the relevant theoretical provisions, the identified characteristics of formation and development of the spatially localized systems, it has been found that, originating in the form of economic growth zones, they have been transformed into clustered and subclustered forms. It has been indicated that a prospective form of further development of the spatially localized systems is formation of subclustered structures that take account of the established specialization of localities, appropriate infrastructure, resource availability. The possibility of creating a project of developing a cluster formation was discussed on the example of the Central Economic Area. A complex of basic requirements for the intended localization of the cluster has been formulated. Proceeding from the results of the study, practical proposals for strategic management of region have been developed on the basis of development of cluster formations, using the spatially localized agrarian economic systems.

  7. A Cyclical Approach to Continuum Modeling: A Conceptual Model of Diabetic Foot Care

    Directory of Open Access Journals (Sweden)

    Martha L. Carvour

    2017-12-01

    Full Text Available “Cascade” or “continuum” models have been developed for a number of diseases and conditions. These models define the desired, successive steps in care for that disease or condition and depict the proportion of the population that has completed each step. These models may be used to compare care across subgroups or populations and to identify and evaluate interventions intended to improve outcomes on the population level. Previous cascade or continuum models have been limited by several factors. These models are best suited to processes with stepwise outcomes—such as screening, diagnosis, and treatment—with a single defined outcome (e.g., treatment or cure for each member of the population. However, continuum modeling is not well developed for complex processes with non-sequential or recurring steps or those without singular outcomes. As shown here using the example of diabetic foot care, the concept of continuum modeling may be re-envisioned with a cyclical approach. Cyclical continuum modeling may permit incorporation of non-sequential and recurring steps into a single continuum, while recognizing the presence of multiple desirable outcomes within the population. Cyclical models may simultaneously represent the distribution of clinical severity and clinical resource use across a population, thereby extending the benefits of traditional continuum models to complex processes for which population-based monitoring is desired. The models may also support communication with other stakeholders in the process of care, including health care providers and patients.

  8. Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

    International Nuclear Information System (INIS)

    Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe; Head-Gordon, Teresa; Skylaris, Chris-Kriton; Head-Gordon, Martin

    2016-01-01

    Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set produces <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.

  9. CONCEPTUAL APPROACHES TO THE RAPID DETECTION OF CAMPYLOBACTER SPP. IN MEAT OF SLAUGHTER ANIMALS

    Directory of Open Access Journals (Sweden)

    D. S. Bataeva

    2017-01-01

    Full Text Available The modern approach to quality assurance of food products based on the ISO 9000 standards indicates the need for the implementation of quality management systems in processing plants. According to the analysis of scientific publication databases (Science Direct and Web of Science, it is established that only 0.5–1.7% of publications are related to studying meat of slaughter animals (except for birds concerning the presence of Campylobacter. The priority method of investigation is PCR. Ready-to-use PCR test system was developed for the detection of Campylobacter spp. on the basis of selected gene-specific primers to bacteria of Campylobacter genus. Specificity of the test system is established for Gram-negative bacteria of Salmonella, Escherichia, and Proteus genera, and for oxidase-positive Aeromonas. Gene-specific primers for Campylobacter were selected and ready-to-use PCR test system was developed on their basis. It was found that the selected primers have 100% convergence to the genome of Campylobacter genus bacteria, the PCR efficiency is not less than 95%, and the detection limit is not more than 1× 104 CFU/g. When estimating the specificity of the primers, it was taken into account that the bacteria of Campylobacter genus may be incorporated in a consortium with intestine microbiome, mainly with Enterobacteriaceae and lactic acid bacteria. However, Bolton’s enrichment medium is selective and, during the cultivation process, suppresses the growth of Gram-positive lactic acid bacteria. It was found that the selected primers were 100% specific and did not give false positive reactions with this group of microorganisms. The developed test system was successfully validated in a cycle of qualitative tests in the FEPAS system and implemented into laboratory practice. It was proved that the developed test system may be used both in screening at the stages of Campylobacter enrichment and in identification of pure culture of the

  10. A conceptual approach to the biomonitoring of freshwater: the Ecological Ambience System

    Directory of Open Access Journals (Sweden)

    Michel LAFONT

    2001-09-01

    Full Text Available The concept of ecological ambience (Ecological Ambience System, EASY is based on the idea that biocenoses (BIO are not only related to the input of organic and mineral substances (IN but also to the way they are stored and processed by the ecosystem. Storage, assimilation and self-purification processes ("ecosystem defences": ED are likely to vary among the different functional units (FUs of the ecosystem. The functional units have been defined on the basis of a simple physical description of sites in an ecosystem, because the physical structure of these units is considered as being of prime importance in the ED processes. For example, mineral and organic substances may be preferentially stored in fine-sediment units, whereas the mineralization rate of organic matter is more likely to be highest in coarse permeable sediments. If the stream ecosystem is viewed as a mosaic, its overall ecological defences will depend upon: 1 the self-purification capacity of the different functional units; 2 their relative proportion within the ecosystem. The EASY concept is now used for ecological researches and also has several applications in the biomonitoring of running waters, illustrated by the study of the River Dore. Biological compartments, specific for each functional unit, are related to operational bio-indicators to build up a global harmonisation system for biomonitoring indices. Four main biological compartments were defined with their related bio-indicators: 1 general biological quality (IBGN biotic index, 2 biological sediment quality (IOBS oligochaete index, 3 biological water quality (diatom index IBD and 4 biological fish quality (study of fish communities. The selected bio-indicators were adjusted to an ecological classification model (Typic concept. A weighting system of the general ecological quality at a site based on the percentage cover of fine sediments is proposed. This approach can be developed using several other compartments. Major

  11. Predictions of Physicochemical Properties of Ionic Liquids with DFT

    Directory of Open Access Journals (Sweden)

    Karl Karu

    2016-07-01

    Full Text Available Nowadays, density functional theory (DFT-based high-throughput computational approach is becoming more efficient and, thus, attractive for finding advanced materials for electrochemical applications. In this work, we illustrate how theoretical models, computational methods, and informatics techniques can be put together to form a simple DFT-based throughput computational workflow for predicting physicochemical properties of room-temperature ionic liquids. The developed workflow has been used for screening a set of 48 ionic pairs and for analyzing the gathered data. The predicted relative electrochemical stabilities, ionic charges and dynamic properties of the investigated ionic liquids are discussed in the light of their potential practical applications.

  12. Revealing conceptual understanding of international business

    NARCIS (Netherlands)

    Sue Ashley; Dr. Harmen Schaap; Prof.Dr. Elly de Bruijn

    2017-01-01

    This study aims to identify an adequate approach for revealing conceptual understanding in higher professional education. Revealing students’ conceptual understanding is an important step towards developing effective curricula, assessment and aligned teaching strategies to enhance conceptual

  13. Assessing the state/nation distributional equity issues associated with the proposed Yucca Mountain repository: A conceptual approach

    International Nuclear Information System (INIS)

    Kasperson, R.E.; Ratick, S.; Renn, O.

    1988-06-01

    This paper addresses one quite specific part of this broad range of issues -- the distribution of impacts to the state of Nevada and to the nation likely to be associated with the proposed Yucca Mountain repository. As such, it is one of four analyses of the overall equity problems and needs to be read in conjunction with our proposed overall framework for the equity studies and the several other specific analyses. The objective of this report is to consider how an analysis might be made of the distribution of projected outcomes between the state and nation. At the same time, it needs to be clear that no attempt will be made actually to implement the analysis that is proposed. What follows is a conceptual statement that identifies the analytical issues and problems and proposes an approach for overcoming them. Significantly, it must be remembered that this report will not address procedural equity issues between the state and nation for this is the subject of a separate analysis. 10 refs., 2 figs

  14. Comparison of two different techniques of cooperative learning approach: Undergraduates' conceptual understanding in the context of hormone biochemistry.

    Science.gov (United States)

    Mutlu, Ayfer

    2018-03-01

    The purpose of the research was to compare the effects of two different techniques of the cooperative learning approach, namely Team-Game Tournament and Jigsaw, on undergraduates' conceptual understanding in a Hormone Biochemistry course. Undergraduates were randomly assigned to Group 1 (N = 23) and Group 2 (N = 29). Instructions were accomplished using Team-Game Tournament in Group 1 and Jigsaw in Group 2. Before the instructions, all groups were informed about cooperative learning and techniques, their responsibilities in the learning process and accessing of resources. Instructions were conducted under the guidance of the researcher for nine weeks and the Hormone Concept Test developed by the researcher was used before and after the instructions for data collection. According to the results, while both techniques improved students' understanding, Jigsaw was more effective than Team-Game Tournament. © 2017 by The International Union of Biochemistry and Molecular Biology, 46(2):114-120, 2018. © 2017 The International Union of Biochemistry and Molecular Biology.

  15. A Conceptual Framework for the Expansion of Behavioral Interventions for Youth Obesity: A Family-Based Mindful Eating Approach.

    Science.gov (United States)

    Dalen, Jeanne; Brody, Janet L; Staples, Julie K; Sedillo, Donna

    2015-10-01

    Currently, over 30% of US youth are overweight and 1 in 6 have metabolic syndrome, making youth obesity one of the major global health challenges of the 21st century. Few enduring treatment strategies have been identified in youth populations, and the majority of standard weight loss programs fail to adequately address the impact of psychological factors on eating behavior and the beneficial contribution of parental involvement in youth behavior change. A critical need exists to expand treatment development efforts beyond traditional education and cognitive-behavioral programs and explore alternative treatment models for youth obesity. Meditation-based mindful eating programs represent a unique and novel scientific approach to the current youth obesity epidemic given that they address key psychological variables affecting weight. The recent expansion of mindfulness programs to include family relationships shows the immense potential for broadening the customarily individual focus of this intervention to include contextual factors thought to influence youth health outcomes. This article provides an overview of how both mindful eating and family systems theory fits within a conceptual framework in order to guide development of a comprehensive family-based mindful eating program for overweight youth.

  16. A corrected NEGF + DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration

    International Nuclear Information System (INIS)

    Li Rui; Zhang Jiaxing; Hou Shimin; Qian Zekan; Shen Ziyong; Zhao Xingyu; Xue Zengquan

    2007-01-01

    We discuss two problems in the conventional approach for studying charge transport in molecular electronic devices that is based on the non-equilibrium Green's function formalism and density functional theory, i.e., the bound states and the numerical integration of the non-equilibrium density matrix. A scheme of filling the bound states in the bias window and a method of patching the non-equilibrium integration are proposed, both of which are referred to as the non-equilibrium correction. The discussion is illustrated by means of calculations on a model system consisting of a 4,4 bipyridine molecule connected to two semi-infinite gold monatomic chains

  17. Validating a conceptual model for an inter-professional approach to shared decision making: a mixed methods study

    Science.gov (United States)

    Légaré, France; Stacey, Dawn; Gagnon, Susie; Dunn, Sandy; Pluye, Pierre; Frosch, Dominick; Kryworuchko, Jennifer; Elwyn, Glyn; Gagnon, Marie-Pierre; Graham, Ian D

    2011-01-01

    Rationale, aims and objectives Following increased interest in having inter-professional (IP) health care teams engage patients in decision making, we developed a conceptual model for an IP approach to shared decision making (SDM) in primary care. We assessed the validity of the model with stakeholders in Canada. Methods In 15 individual interviews and 7 group interviews with 79 stakeholders, we asked them to: (1) propose changes to the IP-SDM model; (2) identify barriers and facilitators to the model's implementation in clinical practice; and (3) assess the model using a theory appraisal questionnaire. We performed a thematic analysis of the transcripts and a descriptive analysis of the questionnaires. Results Stakeholders suggested placing the patient at its centre; extending the concept of family to include significant others; clarifying outcomes; highlighting the concept of time; merging the micro, meso and macro levels in one figure; and recognizing the influence of the environment and emotions. The most common barriers identified were time constraints, insufficient resources and an imbalance of power among health professionals. The most common facilitators were education and training in inter-professionalism and SDM, motivation to achieve an IP approach to SDM, and mutual knowledge and understanding of disciplinary roles. Most stakeholders considered that the concepts and relationships between the concepts were clear and rated the model as logical, testable, having clear schematic representation, and being relevant to inter-professional collaboration, SDM and primary care. Conclusions Stakeholders validated the new IP-SDM model for primary care settings and proposed few modifications. Future research should assess if the model helps implement SDM in IP clinical practice. PMID:20695950

  18. Synthesis, spectroscopic investigations, DFT studies, molecular docking and antimicrobial potential of certain new indole-isatin molecular hybrids: Experimental and theoretical approaches

    Science.gov (United States)

    Almutairi, Maha S.; Zakaria, Azza S.; Ignasius, P. Primsa; Al-Wabli, Reem I.; Joe, Isaac Hubert; Attia, Mohamed I.

    2018-02-01

    Indole-isatin molecular hybrids 5a-i have been synthesized and characterized by different spectroscopic methods to be evaluated as new antimicrobial agents against a panel of Gram positive bacteria, Gram negative bacteria, and moulds. Compound 5h was selected as a representative example of the prepared compounds 5a-i to perform computational investigations. Its vibrational properties have been studied using FT-IR and FT-Raman with the aid of density functional theory approach. The natural bond orbital analysis as well as HOMO and LUMO molecular orbitals investigations of compound 5h were carried out to explore its possible intermolecular delocalization or hyperconjugation and its possible interactions with the target protein. Molecular docking of compound 5h predicted its binding mode with the fungal target protein.

  19. Using one hybrid 3D-1D-3D approach for the conceptual design of WCCB blanket for CFETR

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Kecheng; Zhang, Xiaokang [Institute of Plasma Physics, Chinese Academy of Sciences, Hefei, Anhui, 230031 (China); University of Science and Technology of China, Hefei, Anhui, 230027 (China); Li, Jia [University of Science and Technology of China, Hefei, Anhui, 230027 (China); Ma, Xuebin [Institute of Plasma Physics, Chinese Academy of Sciences, Hefei, Anhui, 230031 (China); University of Science and Technology of China, Hefei, Anhui, 230027 (China); Liu, Songlin, E-mail: slliu@ipp.ac.cn [Institute of Plasma Physics, Chinese Academy of Sciences, Hefei, Anhui, 230031 (China); University of Science and Technology of China, Hefei, Anhui, 230027 (China)

    2017-01-15

    Highlights: • The Hybrid 3D-1D-3D approach is used for radial building design of WCCB. • Nuclear heat obtained by this method agrees well with 3D neutronics results. • The final results of temperature and TBR satisfy with the requirements. • All the results show that this approach is high efficiency and high reliability. - Abstract: A hybrid 3D-1D-3D approach is proposed for the conceptual design of a blanket. Firstly, the neutron wall loading (NWL) of each blanket module is obtained through a neutronics calculation employing a 3D model, which contains the geometry outline of in-vacuum vessel components and the exact neutron source distribution. Secondly, a 1D cylindrical model with the blanket module containing a detailed radial building is adopted for the neutronics analysis, with the aim of calculating the tritium breeding ratio (TBR) and nuclear heating. Being normalized to the NWL, the nuclear heating is transferred to a 2D model for thermal-hydraulics analysis using the FLUENT code. Through a series analysis of nuclear-thermal iterations that considers the tritium breeding ratio (TBR) and thermal performance as optimization objectives, the optimized radial building of each module surrounding plasma can be obtained. Thirdly, the 3D structural design of each module is established by adding side walls, cover plates, stiffening plates, and other components based on the radial building. The 3D neutronics and thermal-hydraulics using the detailed blanket modules are re-analyzed. This approach has been successfully applied to the design of a water-cooled ceramic breeder blanket for the Chinese Fusion Engineering Test Reactor (CFETR). The radial building of each blanket module surrounding plasma is optimized. The global tritium breeding ratio (TBR) calculated by the 3D neutronics analysis is 1.21, and the temperature of all materials in the 3D blanket structure is below the upper limits. As indicated by the comparison of the 1D and 3D neutronics and thermal

  20. Maintaining a Technology-Neutral Approach to Hydrogen Production Process Development through Conceptual Design of the Next Generation Nuclear Plant

    International Nuclear Information System (INIS)

    Michael W. Patterson

    2008-01-01

    . For integration purposes, an analysis comparing the design, cost and schedule impact of maintaining a technology neutral approach through conceptual design or making an early hydrogen process technology selection was performed. Early selection does not specifically eliminate a technology, but rather selects the first hydrogen technology for demonstration. A systems-engineering approach was taken to define decision-making criteria for selecting a hydrogen technology. The relative technical, cost and schedule risks of each approach were analyzed and risk mitigation strategies were recommended, including provisions to maintain close collaboration with the NHI. The results of these analyses are presented here

  1. Radiography - A conceptual approach

    Energy Technology Data Exchange (ETDEWEB)

    Ahonen, Sanna-Mari [Department of Nursing Science and Health Administration, University of Oulu, P.O. Box 5000, FIN-90014 (Finland)], E-mail: sanna-mari.ahonen@oulu.fi

    2008-11-15

    Aim: The purpose of this article is to describe interdisciplinary comparison of the attributes of the concept of radiography in health sciences, physics and technology on the grounds of concept analysis. Background: The concept of radiography is widely used in health sciences, physics and technology. However, the content of the concept may vary. In order to clarify the concept of radiography, the concept must be systematically examined and defined in linguistic form. Method: The concept of radiography was analysed by using the evolutionary method of concept analysis. The data were collected through discretionary sampling and consisted of literature and Internet pages. Qualitative content analysis was employed for analysing the data. Findings: As a result of concept analysis, the concept of radiography in health sciences was determined as expertise of radiographers in the use of radiation, which is dual, dynamic, social and situation-related in nature, and typically based on versatile synthesis. Regarding the attributes identified, the concept of radiography has both similarities and differences between health sciences, physics and technology. Conclusions: The concept of radiography was found to be more abstract, wider, more complex and more radiographer-centred in health sciences than in other disciplines. The content of the concept of radiography seems to vary according to the discipline.

  2. Radiography - A conceptual approach

    International Nuclear Information System (INIS)

    Ahonen, Sanna-Mari

    2008-01-01

    Aim: The purpose of this article is to describe interdisciplinary comparison of the attributes of the concept of radiography in health sciences, physics and technology on the grounds of concept analysis. Background: The concept of radiography is widely used in health sciences, physics and technology. However, the content of the concept may vary. In order to clarify the concept of radiography, the concept must be systematically examined and defined in linguistic form. Method: The concept of radiography was analysed by using the evolutionary method of concept analysis. The data were collected through discretionary sampling and consisted of literature and Internet pages. Qualitative content analysis was employed for analysing the data. Findings: As a result of concept analysis, the concept of radiography in health sciences was determined as expertise of radiographers in the use of radiation, which is dual, dynamic, social and situation-related in nature, and typically based on versatile synthesis. Regarding the attributes identified, the concept of radiography has both similarities and differences between health sciences, physics and technology. Conclusions: The concept of radiography was found to be more abstract, wider, more complex and more radiographer-centred in health sciences than in other disciplines. The content of the concept of radiography seems to vary according to the discipline

  3. A New Approach for Studying Bond Rupture/Closure of a Spiro Benzopyran Photochromic Material: Reactivity Descriptors Derived from Frontier Orbitals and DFT Computed Electrostatic Potential Energy Surface Maps

    Directory of Open Access Journals (Sweden)

    M. S. A. Abdel-Mottaleb

    2016-01-01

    Full Text Available This paper focuses on computations technique within the framework of the TD-DFT theory for studying the relationship between structure-properties of reversible conversion of photochromic materials. Specifically, we report on 1′,3′-dihydro-8-methoxy-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-(2H-indole] (SP and its isomers. TD-DFT calculated UV-Vis electronic spectra of the closed and open isomers of this photochromic material are in excellent agreement with the experimental results. Moreover, this paper reports on the results of theoretical investigations of reactivity indices that may govern the conversion between spiropyrans and its isomers. In addition, the solvent and rigidity of the medium significantly control the thermal bleaching of the photogenerated colored isomers and hence the switch ability pattern of the photochromic material. The effect of molecular structure computed by DFT in gas-phase and solvents on Cspiro-O bond length has been shown to correlate with photochromic properties. For this compound, DFT optimized geometry could be used to predict photochromism. Furthermore, in an attempt to predict the driving force for MC → SP, this work explores, for the first time, profitable exploitation of the calculated and visualized mapped electrostatic potential energy surfaces (ESP map. Interestingly, it seems that the electrostatic potential forces over the molecular fragments govern spirobond rupture/closure reactions. Thermodynamically, all-trans-colored isomer (CTT is the most stable merocyanine-like form.

  4. Effect of the 5E Model on Prospective Teachers' Conceptual Understanding of Diffusion and Osmosis: A Mixed Method Approach

    Science.gov (United States)

    Artun, Huseyin; Costu, Bayram

    2013-01-01

    The aim of this study was to explore a group of prospective primary teachers' conceptual understanding of diffusion and osmosis as they implemented a 5E constructivist model and related materials in a science methods course. Fifty prospective primary teachers' ideas were elicited using a pre- and post-test and delayed post-test survey consisting…

  5. A Strategic Approach to Curriculum Design for Information Literacy in Teacher Education--Implementing an Information Literacy Conceptual Framework

    Science.gov (United States)

    Klebansky, Anna; Fraser, Sharon P.

    2013-01-01

    This paper details a conceptual framework that situates curriculum design for information literacy and lifelong learning, through a cohesive developmental information literacy based model for learning, at the core of teacher education courses at UTAS. The implementation of the framework facilitates curriculum design that systematically,…

  6. Concept Modification Approach to Pedestrian Safety: A Strategy for Modifying Young Children's Existing Conceptual Framework of Speed.

    Science.gov (United States)

    Cross, R. T.; Pitkethly, A.

    1991-01-01

    Research suggests that many children have a concept of speed which is counterproductive to sound road crossing decisions. An attempt at conceptual change through the teaching of a unit on speed to grade one children is described. There is optimism that six- to seven-year-old children can apply classroom experiences to real life situations. (Author)

  7. A Study on the Efficacy of Project-Based Learning Approach on Social Studies Education: Conceptual Achievement and Academic Motivation

    Science.gov (United States)

    Ilter, Ilhan

    2014-01-01

    In this research, an experimental study was carried out in social studies 4th grade students to develop students' conceptual achievement and motivation to succeed academically. The study aims to investigate the effectiveness of project-based learning (PBL) in social studies. A quasi-experimental research design (pre- and posttest) was used in the…

  8. The Effect of Conceptual Change Approach to Eliminate 9th Grade High School Students' Misconceptions about Air Pressure

    Science.gov (United States)

    Akbas, Yavuz; Gencturk, Ebru

    2011-01-01

    The aim of this study was to determine the effectiveness of teaching based on conceptual change overcome misconceptions of 9th grade high school students about the subject of air pressure. The sampling of the study was formed with two classes of 9th grade students from a general high school in the city-center of Trabzon. A quasi-experimental…

  9. Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost

    Science.gov (United States)

    Bajaj, Akash; Janet, Jon Paul; Kulik, Heather J.

    2017-11-01

    The flat-plane condition is the union of two exact constraints in electronic structure theory: (i) energetic piecewise linearity with fractional electron removal or addition and (ii) invariant energetics with change in electron spin in a half filled orbital. Semi-local density functional theory (DFT) fails to recover the flat plane, exhibiting convex fractional charge errors (FCE) and concave fractional spin errors (FSE) that are related to delocalization and static correlation errors. We previously showed that DFT+U eliminates FCE but now demonstrate that, like other widely employed corrections (i.e., Hartree-Fock exchange), it worsens FSE. To find an alternative strategy, we examine the shape of semi-local DFT deviations from the exact flat plane and we find this shape to be remarkably consistent across ions and molecules. We introduce the judiciously modified DFT (jmDFT) approach, wherein corrections are constructed from few-parameter, low-order functional forms that fit the shape of semi-local DFT errors. We select one such physically intuitive form and incorporate it self-consistently to correct semi-local DFT. We demonstrate on model systems that jmDFT represents the first easy-to-implement, no-overhead approach to recovering the flat plane from semi-local DFT.

  10. Development of a conceptual framework of health-related quality of life in pressure ulcers: a patient-focused approach.

    Science.gov (United States)

    Gorecki, Claudia; Lamping, Donna L; Brown, Julia M; Madill, Anna; Firth, Jill; Nixon, Jane

    2010-12-01

    Evaluating outcomes such as health-related quality of life is particularly important and relevant in skin conditions such as pressure ulcers where the condition and associated interventions pose substantial burden to patients. Measures to evaluate such outcomes need to be developed by utilising patient-perspective to ensure that content and conceptualisation is relevant to patients. Our aim was to develop a conceptual framework of health-related quality of life in pressure ulcers, based on patients' views about the impact of pressure ulcers and interventions on health-related quality of life to inform the development of a new patient-reported outcome measure. SETTING, PARTICIPANTS AND METHODS: We developed a working conceptual framework based on a previous review of the literature, then used semi-structured qualitative interviews with 30 adults with pressure ulcers (22-94 years) purposively sampled from hospital, community and rehabilitation care settings in England and Northern Ireland to obtain patients' views, and thematic content analysis and review by a multidisciplinary expert group to develop the final conceptual framework. Our conceptual model includes four health-related quality of life domains (symptoms, physical functioning, psychological well-being, social functioning), divided into 13 sub-domains and defined by specific descriptive components. We have identified health-related quality of life outcomes that are important to people with pressure ulcers and developed a conceptual framework using robust and systematic methods, which provides the basis for the development of a new pressure ulcer-specific measure of health-related quality of life. Copyright © 2010 Elsevier Ltd. All rights reserved.

  11. DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 2-benzothiazole acetonitrile.

    Science.gov (United States)

    Arjunan, V; Thillai Govindaraja, S; Jose, Sujin P; Mohan, S

    2014-07-15

    The Fourier transform infrared and FT-Raman spectra of 2-benzothiazole acetonitrile (BTAN) have been recorded in the range 4000-450 and 4000-100 cm(-1) respectively. The conformational analysis of the compound has been carried out to obtain the stable geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compound are carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The experimental vibrational frequencies are compared with the wavenumbers derived theoretically by B3LYP gradient calculations employing the standard 6-31G(**), high level 6-311++G(**) and cc-pVTZ basis sets. The structural parameters, thermodynamic properties and vibrational frequencies of the normal modes obtained from the B3LYP methods are in good agreement with the experimental data. The (1)H (400 MHz; CDCl3) and (13)C (100 MHz;CDCl3) nuclear magnetic resonance (NMR) spectra are also recorded. The electronic properties, the energies of the highest occupied and lowest unoccupied molecular orbitals are measured by DFT approach. The kinetic stability of the molecule has been determined from the frontier molecular orbital energy gap. The charges of the atoms and the structure-chemical reactivity relations of the compound are determined by its chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods. The non-linear optical properties of the compound have been discussed by measuring the polarisability and hyperpolarisability tensors. Copyright © 2014 Elsevier B.V. All rights reserved.

  12. Computationally efficient and flexible modular modelling approach for river and urban drainage systems based on surrogate conceptual models

    Science.gov (United States)

    Wolfs, Vincent; Willems, Patrick

    2015-04-01

    subcomponent, such as the river, sewer of floodplain, in an arrangement of interconnected cells, thereby lumping processes in space and time. Depending on the behaviour of the system that needs to be emulated and the desired level of accuracy, variables of interest can be predicted by adopting and calibrating one of the predefined model structures, such as weir equations, transfer functions (Wolfs et al., 2013) and self-learning structures including neural networks, model trees and fuzzy systems (Wolfs and Willems, 2013, 2014). Next, a software tool was developed to facilitate and speed-up model configuration. A close integration is foreseen with the MIKE (DHI) and InfoWorks (Innovyze) software. The created software tool also automatically sets up the calculation scheme in C programming language. The developed modelling approach and software were tested extensively on multiple case studies, including uncertainty flood mapping along a river, real time control of hydraulic structures to prevent flooding, and the quantification of the effect on floods of retention basins in a coupled sewer-river system (De Vleeschauwer et al., 2014). Research is currently being done on the extension of the modelling approach and accompanying software tool with physicochemical water quality modules. Acknowledgments This research was supported by the Agency for Innovation by Science and Technology in Flanders (IWT). The authors would like to thank DHI and Innovyze for the MIKE and InfoWorks licenses. References • De Vleeschauwer, K., Weustenraad, J., Nolf, C., Wolfs, V., De Meulder, B., Shannon, K., Willems, P. (2014). Green - blue water in the city: quantification of impact of source control versus end-of-pipe solutions on sewer and river floods. Water Science and Technology, 70 (11), 1825-1837. • Wolfs, V., Villazon Gomez, M., Willems, P. (2013). Development of a semi-automated model identification and calibration tool for conceptual modelling of sewer systems. Water Science and Technology

  13. Conceptualizing belonging.

    Science.gov (United States)

    Mahar, Alyson L; Cobigo, Virginie; Stuart, Heather

    2013-06-01

    To develop a transdisciplinary conceptualization of social belonging that could be used to guide measurement approaches aimed at evaluating the effectiveness of community-based programs for people with disabilities. We conducted a narrative, scoping review of peer reviewed English language literature published between 1990 and July 2011 using multiple databases, with "sense of belonging" as a key search term. The search engine ranked articles for relevance to the search strategy. Articles were searched in order until theoretical saturation was reached. We augmented this search strategy by reviewing reference lists of relevant papers. Theoretical saturation was reached after 40 articles; 22 of which were qualitative accounts. We identified five intersecting themes: subjectivity; groundedness to an external referent; reciprocity; dynamism and self-determination. We define a sense of belonging as a subjective feeling of value and respect derived from a reciprocal relationship to an external referent that is built on a foundation of shared experiences, beliefs or personal characteristics. These feelings of external connectedness are grounded to the context or referent group, to whom one chooses, wants and feels permission to belong. This dynamic phenomenon may be either hindered or promoted by complex interactions between environmental and personal factors.

  14. An OFDM System Using Polyphase Filter and DFT Architecture for Very High Data Rate Applications

    Science.gov (United States)

    Kifle, Muli; Andro, Monty; Vanderaar, Mark J.

    2001-01-01

    This paper presents a conceptual architectural design of a four-channel Orthogonal Frequency Division Multiplexing (OFDM) system with an aggregate information throughput of 622 megabits per second (Mbps). Primary emphasis is placed on the generation and detection of the composite waveform using polyphase filter and Discrete Fourier Transform (DFT) approaches to digitally stack and bandlimit the individual carriers. The four-channel approach enables the implementation of a system that can be both power and bandwidth efficient, yet enough parallelism exists to meet higher data rate goals. It also enables a DC power efficient transmitter that is suitable for on-board satellite systems, and a moderately complex receiver that is suitable for low-cost ground terminals. The major advantage of the system as compared to a single channel system is lower complexity and DC power consumption. This is because the highest sample rate is half that of the single channel system and synchronization can occur at most, depending on the synchronization technique, a quarter of the rate of a single channel system. The major disadvantage is the increased peak-to-average power ratio over the single channel system. Simulation results in a form of bit-error-rate (BER) curves are presented in this paper.

  15. A Comprehensive and Systematic Approach to Developing and Documenting Conceptual Models of Contaminant Release and Migration at the Hanford Site

    International Nuclear Information System (INIS)

    Last, George V.; Rohay, Virginia J.; Schelling, F J.; Bunn, Amoret L.; Delamare, Michael A.; Dirkes, Roger L.; Hildebrand, R D.; Morse, John G.; Napier, Bruce A.; Riley, Robert G.; Soler, Luis; Thorne, Paul D.

    2004-01-01

    The U. S. Department of Energy?s Richland Operations Office has initiated efforts to adapt and implement the Features, Events, and Processes (FEPs) methodology (used in scenario development for nuclear waste disposal programs) to the environmental management and remediation problems facing the Hanford Site. These efforts have shown that modification of the FEPs methodology to incorporate the use of Process Relationship Diagrams (PRD) is effective in facilitating the development of conceptual models and selection of potentially relevant factors to be incorporated into a specific performance assessment. In developing this methodology for Hanford, a master PRD was created to provide an organization structure for identifying the potentially relevant factors (i.e. FEPs) and for illustrating the relationships between these factors. This organizational framework was developed to match the organization of current Hanford site-wide performance assessment activities and to facilitate screening of the FEPs relevant to the problems (and conceptual models) that need to be addressed at the site. However, the link between Hanford specific FEPs and the international list of FEPs was maintained to demonstrate completeness and perhaps to expand the usefulness of the international list for other environmental programs

  16. Benchmarking the DFT+U method for thermochemical calculations of uranium molecular compounds and solids.

    Science.gov (United States)

    Beridze, George; Kowalski, Piotr M

    2014-12-18

    Ability to perform a feasible and reliable computation of thermochemical properties of chemically complex actinide-bearing materials would be of great importance for nuclear engineering. Unfortunately, density functional theory (DFT), which on many instances is the only affordable ab initio method, often fails for actinides. Among various shortcomings, it leads to the wrong estimate of enthalpies of reactions between actinide-bearing compounds, putting the applicability of the DFT approach to the modeling of thermochemical properties of actinide-bearing materials into question. Here we test the performance of DFT+U method--a computationally affordable extension of DFT that explicitly accounts for the correlations between f-electrons - for prediction of the thermochemical properties of simple uranium-bearing molecular compounds and solids. We demonstrate that the DFT+U approach significantly improves the description of reaction enthalpies for the uranium-bearing gas-phase molecular compounds and solids and the deviations from the experimental values are comparable to those obtained with much more computationally demanding methods. Good results are obtained with the Hubbard U parameter values derived using the linear response method of Cococcioni and de Gironcoli. We found that the value of Coulomb on-site repulsion, represented by the Hubbard U parameter, strongly depends on the oxidation state of uranium atom. Last, but not least, we demonstrate that the thermochemistry data can be successfully used to estimate the value of the Hubbard U parameter needed for DFT+U calculations.

  17. Developing a Conceptual Framwork for Modeling Deviant Cyber Flash Mob: A Socio-Computational Approach Leveraging Hypergraph Constructs

    Directory of Open Access Journals (Sweden)

    Samer Al-khateeb

    2014-09-01

    Full Text Available In a Flash Mob (FM a group of people get together in the physical world perform an unpredicted act and disperse quickly. Cyber Flash Mob (CFM is the cyber manifestation of flash mob coordinated primarily using social media. Deviant Cyber Flash Mob (or, DCFM is a special case of CFM, which is categorized as the new face of transnational crime organizations (TCOs. The DCFM phenomenon can be considered as a form of a cyber-collective action that is defined as an action aiming to improve group's conditions (such as, status or power. In this paper, we conduct a conceptual analysis of the DCFMs and model the factors that lead to success or failure with groundings in collective action and collective identity formation theories. Mathematical constructs of hypergraph are leveraged to represent the complex relations observed in the DCFM social networks. The model's efficacy is demonstrated through a test scenario.

  18. Conceptual model development for landscape management in the mountains of the Indian Himalayan region: an approach for sustainable socio-ecological development

    Directory of Open Access Journals (Sweden)

    Sunil Nautiyal

    2010-09-01

    Full Text Available This study aims at presenting a conceptual model for landscape management in the Himalayan region of India, using quantitative/mathematical approach. Keeping in view the requirement, (based on fifteen years empirical field work in the Himalayan region and as well as literature survey the MODAM (Multiple Objectives Decision Support Tools for Landscape Management model along with linear programming approach was adopted with a view to presenting additional methodological perspectives on interdisciplinary landscape research. The work has stemmed out from the original research contribution, which tries to integrate interdisciplinary research planning with landscape management related research in the Himalayan region. This biodiversity hotspot has relatively high complexity in terms of sustainable socioeconomic development vis a vis conservation and management of the resources. The concepts and insights presented in this article will provide the basis for a discussion, on decisionmaking issues among multidisciplinary experts with regard to sustainable socioecological development within complex environments.

  19. Design Research as Conceptual Designing

    DEFF Research Database (Denmark)

    Ylirisku, Salu; Jacucci, Giulio; Sellen, Abigail

    2015-01-01

    define conceptual designing as a constructive framing and re-framing activity, which is mediated by and targeted at the creation of new design concepts. Conceptual designing as an approach is valuable for addressing the fuzziness and ambiguity typical of research that explores novel areas with new...... partners, methods and resources. It is by no means a new phenomenon, and the main contribution of the article is the clarification of conceptual designing as a particular approach to designing and researching. The approach embraces openness, resource-construction and collaboration. We conclude...... that conceptual designing can be especially useful in research and design projects that bring different kinds of people, organizations, technologies and domains together into the forming of new well-founded proposals for development. The presentation of conceptual designing in this paper is written...

  20. DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting.

    Science.gov (United States)

    Bedoya-Martínez, Natalia; Schrode, Benedikt; Jones, Andrew O F; Salzillo, Tommaso; Ruzié, Christian; Demitri, Nicola; Geerts, Yves H; Venuti, Elisabetta; Della Valle, Raffaele Guido; Zojer, Egbert; Resel, Roland

    2017-08-03

    A combined experimental and theoretical approach, consisting of lattice phonon Raman spectroscopy and density functional theory (DFT) calculations, is proposed as a tool for lattice dynamics characterization and polymorph phase identification. To illustrate the reliability of the method, the lattice phonon Raman spectra of two polymorphs of the molecule 2,7-dioctyloxy[1]benzothieno[3,2-b]benzothiophene are investigated. We show that DFT calculations of the lattice vibrations based on the known crystal structures, including many-body dispersion van der Waals (MBD-vdW) corrections, predict experimental data within an accuracy of ≪5 cm -1 (≪0.6 meV). Due to the high accuracy of the simulations, they can be used to unambiguously identify different polymorphs and to characterize the nature of the lattice vibrations and their relationship to the structural properties. More generally, this work implies that DFT-MBD-vdW is a promising method to describe also other physical properties that depend on lattice dynamics like charge transport.

  1. Techniques for Computing the DFT Using the Residue Fermat Number Systems and VLSI

    Science.gov (United States)

    Truong, T. K.; Chang, J. J.; Hsu, I. S.; Pei, D. Y.; Reed, I. S.

    1985-01-01

    The integer complex multiplier and adder over the direct sum of two copies of a finite field is specialized to the direct sum of the rings of integers modulo Fermat numbers. Such multiplications and additions can be used in the implementation of a discrete Fourier transform (DFT) of a sequence of complex numbers. The advantage of the present approach is that the number of multiplications needed for the DFT can be reduced substantially over the previous approach. The architectural designs using this approach are regular, simple, expandable and, therefore, naturally suitable for VLSI implementation.

  2. From Languishing Dyslexia to Thriving Dyslexia: Developing a new conceptual approach to working with people with dyslexia

    Directory of Open Access Journals (Sweden)

    Chathurika Sewwandi Kannangara

    2015-12-01

    Full Text Available This is an account of personal narratives shared by several people with dyslexia. Most of these are presented in their original quotation format to provide personal accounts of the lives of people with dyslexia. In this paper the author shares her conversations with her participants. This paper provides an original conceptual model, which is currently been tested empirically. Dyslexia affects the learning process in areas as such reading, and spelling. Conversely abilities or strengths can be seen in other areas, such as developing coping strategies to manage and overcome challenges. This research aims to adapt positive psychology techniques to support individuals with dyslexia. To develop positive psychology interventions, individuals will be helped to discover their five signature strengths. The VIA (Values in Action Strengths Survey has been hosted in a website which has been developed in the form of a dyslexia user friendly format, such as providing the ability for respondents to change fonts and font sizes, colours and a text to speech option. This paper introduces the theoretical model of ' How to move from Languishing Dyslexia to Thriving Dyslexia'.

  3. From Languishing Dyslexia to Thriving Dyslexia: Developing a New Conceptual Approach to Working with People with Dyslexia

    Science.gov (United States)

    Kannangara, Chathurika S.

    2015-01-01

    This is an account of personal narratives shared by several people with dyslexia. Most of these are presented in their original quotation format to provide personal accounts of the lives of people with dyslexia. In this paper the author shares her conversations with her participants. This paper provides an original conceptual model, which is currently been tested empirically. Dyslexia affects the learning process in areas as such reading, and spelling. Conversely abilities or strengths can be seen in other areas, such as developing coping strategies to manage and overcome challenges. This research aims to adapt positive psychology techniques to support individuals with dyslexia. To develop positive psychology interventions, individuals will be helped to discover their five signature strengths. The VIA (Values in Action) Strengths Survey has been hosted in a website which has been developed in the form of a dyslexia user friendly format, such as providing the ability for respondents to change fonts and font sizes, colors and a text to speech option. This paper introduces the theoretical model of ‘How to move from Languishing Dyslexia to Thriving Dyslexia.’ PMID:26733933

  4. Cultural active approach to the issue of emotion regulation: theoretical explanation and empirical verification of a conceptual model

    Directory of Open Access Journals (Sweden)

    Elena I. Pervichko

    2016-06-01

    Full Text Available The paper gives a theoretical explanation and empirical verification of a conceptual emotion-regulating model, developed in the theoretical methodological context of cultural-active paradigm. A universal hypothesis concerning emotion regulation as a system including psychological and physiological levels has been verified empirically. The psychological level may be subdivided on motivational thinking level and operational technical ones, ruled by such psychological mechanisms as reflection and symbolical mediation. It has been figured out that motivational peculiarities determine the manifestation of other analyzed components of the system of emotion regulation. This is true not only for healthy patients, but also for patients with mitral valve prolapse (MVP. The significance of reflection and symbolical mediation in the system of cultural-active paradigm and emotion regulation has been determined. It has been proved that emotion regulation among patients with MVP differs from that of healthy people, highlighted by a very strong conflict of goal-achieving and fail-avoiding motives, lack of personal reflection and distortion of symbolical mediation, and very limited emotion-regulative resources. It has been shown that patients with MVP differ from the control group, suffering from far more strong emotional stress. It distributes an overall negative impact, reducing the ability to use emotion-regulating resource in emotionally meaningful situations effectively.

  5. A conceptual approach to the use of Cost Benefit and Multi Criteria Analysis in natural hazard management

    Directory of Open Access Journals (Sweden)

    C. D. Gamper

    2006-01-01

    Full Text Available Decision-making for protection measures against natural hazards entails major complexities for final decision makers. The issue in question does not only implicate a variety of criteria that need to be considered but also scarce financial resources make the allocation decision a difficult task. Furthermore, these decisions appear to be multidisciplinary in nature. Stakeholders from experts over politicians and the public are among the affected parties in making and dealing with the consequences of such decisions. In order to capture the complexity that arises when incorporating the varieties of interests as well as impacts protection measures have on the environment, the economy and society, transparent and multidisciplinary decision support techniques are needed. This paper looks at how Cost Benefit Analysis (CBA, a tool already applied to decisions concerning protective measures, and Multi Criteria Analysis (MCA, even though new to the field as such but already successfully practiced in other environmental areas, perform according to the abovementioned criteria. A conceptual overview of the methodologies will be given along with a discussion of the respective strengths and weaknesses. Looking at past applications, this overview gives an analysis about the potential of socio economics in its contribution to natural hazard research.

  6. New Conceptual Design Tools

    DEFF Research Database (Denmark)

    Pugnale, Alberto; Holst, Malene Kirstine; Kirkegaard, Poul Henning

    2010-01-01

    hand, the main software houses are trying to introduce powerful and effective user-friendly applications in the world of building designers, that are more and more able to fit their specific requirements; on the other hand, some groups of expert users with a basic programming knowledge seem to deal......This paper aims to discuss recent approaches in using more and more frequently computer tools as supports for the conceptual design phase of the architectural project. The present state-of-the-art about software as conceptual design tool could be summarized in two parallel tendencies. On the one...... with the problem of software as conceptual design tool by means of 'scripting', in other words by self-developing codes able to solve specific and well defined design problems. Starting with a brief historical recall and the discussion of relevant researches and practical experiences, this paper investigates...

  7. Investigating actinide compounds within a hybrid MCSCF-DFT model

    International Nuclear Information System (INIS)

    Fromager, E.; Jensen, H.J.A.; Wahlin, P.; Real, F.; Wahlgren, U.

    2007-01-01

    Complete text of publication follows: Investigations of actinide chemistry with quantum chemical methods still remain a complicated task since it requires an accurate and efficient treatment of the environment (crystal or solvent) as well as relativistic and electron correlation effects. Concerning the latter, the current correlated methods, based on either Density-Functional Theory (DFT) or Wave-Function Theory (WFT), have their advantages and drawbacks. On the one hand, Kohn-Sham DFT (KS-DFT) calculates the dynamic correlation quite accurately and at a fairly low computational cost. However, it does not treat adequately the static correlation, which is significant in some actinide compounds because of the near-degeneracy of the 5f orbitals: a first example is the bent geometry obtained in KS-DFT(B3LYP) for the neptunyl ion NpO 2 3+ , which is found to be linear within a Multi-Configurational Self-Consistent Field (MCSCF) model [1]. A second one is the stable and bent geometry obtained in KS-DFT(B3LYP) for the plutonyl ion PuO 2 4+ , which disintegrates at the MCSCF level [1]. On the other hand, WFT can describe the static correlation, using for example a MCSCF model, but then an important part of the dynamic correlation has to be neglected. This can be recovered with perturbation-theory based methods like for example CASPT2 or NEVPT2, but their computational complexity prevents large scale calculations. It is therefore of great interest to develop a hybrid MCSCF-DFT model which combines the best of both WFT and DFT approaches. The merge of WFT and DFT can be achieved by splitting the two-electron interaction into long-range and short-range parts [2]. The long-range part is then treated by WFT and the short-range part by DFT. We use the so-called 'erf' long-range interaction erf(μr 12 )/r 12 , which is based on the standard error function, and where μ is a free parameter which controls the long/short-range decomposition. The newly proposed recipe for the

  8. Achieving Goal-Concordant Care: A Conceptual Model and Approach to Measuring Serious Illness Communication and Its Impact

    Science.gov (United States)

    Curtis, J. Randall; Tulsky, James A.

    2018-01-01

    Abstract Background: High-quality care for seriously ill patients aligns treatment with their goals and values. Failure to achieve “goal-concordant” care is a medical error that can harm patients and families. Because communication between clinicians and patients enables goal concordance and also affects the illness experience in its own right, healthcare systems should endeavor to measure communication and its outcomes as a quality assessment. Yet, little consensus exists on what should be measured and by which methods. Objectives: To propose measurement priorities for serious illness communication and its anticipated outcomes, including goal-concordant care. Methods: We completed a narrative review of the literature to identify links between serious illness communication, goal-concordant care, and other outcomes. We used this review to identify gaps and opportunities for quality measurement in serious illness communication. Results: Our conceptual model describes the relationship between communication, goal-concordant care, and other relevant outcomes. Implementation-ready measures to assess the quality of serious illness communication and care include (1) the timing and setting of serious illness communication, (2) patient experience of communication and care, and (3) caregiver bereavement surveys that include assessment of perceived goal concordance of care. Future measurement priorities include direct assessment of communication quality, prospective patient or family assessment of care concordance with goals, and assessment of the bereaved caregiver experience. Conclusion: Improving serious illness care necessitates ensuring that high-quality communication has occurred and measuring its impact. Measuring patient experience and receipt of goal-concordant care should be our highest priority. We have the tools to measure both. PMID:29091522

  9. The Step approach to Message Design and Testing (SatMDT): A conceptual framework to guide the development and evaluation of persuasive health messages.

    Science.gov (United States)

    Lewis, Ioni; Watson, Barry; White, Katherine M

    2016-12-01

    This paper provides an important and timely overview of a conceptual framework designed to assist with the development of message content, as well as the evaluation, of persuasive health messages. While an earlier version of this framework was presented in a prior publication by the authors in 2009, important refinements to the framework have seen it evolve in recent years, warranting the need for an updated review. This paper outlines the Step approach to Message Design and Testing (or SatMDT) in accordance with the theoretical evidence which underpins, as well as empirical evidence which demonstrates the relevance and feasibility of, each of the framework's steps. The development and testing of the framework have thus far been based exclusively within the road safety advertising context; however, the view expressed herein is that the framework may have broader appeal and application to the health persuasion context. Copyright © 2015 Elsevier Ltd. All rights reserved.

  10. Conceptual querying through ontologies

    DEFF Research Database (Denmark)

    Andreasen, Troels; Bulskov, Henrik

    2009-01-01

    is motivated by an obvious need for users to survey huge volumes of objects in query answers. An ontology formalism and a special notion of-instantiated ontology" are introduced. The latter is a structure reflecting the content in the document collection in that; it is a restriction of a general world......We present here ail approach to conceptual querying where the aim is, given a collection of textual database objects or documents, to target an abstraction of the entire database content in terms of the concepts appearing in documents, rather than the documents in the collection. The approach...... knowledge ontology to the concepts instantiated in the collection. The notion of ontology-based similarity is briefly described, language constructs for direct navigation and retrieval of concepts in the ontology are discussed and approaches to conceptual summarization are presented....

  11. Reactive or proactive approach towards sustainability? A conceptual framework based on sustainable business models to increase stakeholders' sustainable value capture

    DEFF Research Database (Denmark)

    Rosati, Francesco; Morioka, Sandra; Monteiro de Carvalho, Marly

    2016-01-01

    and challenging companies to seek for business opportunities with an entrepreneurial attitude to help solving sustainable development challenges. By combining both approaches, organizations have the opportunity to increase sustainable value capture by its stakeholders, acting on their institutional responsibility...... as instrument to help companies describe, analyze, manage and communicate their sustainable value proposition, creation, delivery and capture mechanism. In particular, this research focuses on value capture dynamics, aiming to explore how companies can increase their contribution to sustainable development...... sustainability. In this sense, a proactive approach to foster sustainable value capture can complement the reactive approach by delivering value beyond stakeholders' expectations. In this case, companies use their capabilities to identify opportunities to create and deliver sustainable value that stakeholders...

  12. World environmental policy. Conceptual approaches of German political science in response to the challenges of Global Change; Weltumweltpolitik - Global Change als Herausforderung fuer die deutsche Politikwissenschaft

    Energy Technology Data Exchange (ETDEWEB)

    Biermann, F. [Potsdam-Institut fuer Klimafolgenforschung (PIK), Potsdam (Germany); Dingwerth, K. [Freie Univ. Berlin (Germany). Fachbereich Politik- und Sozialwissenschaften

    2001-12-01

    This paper describes, first, the international community of social scientists working on global change, and elaborates on possible contributions to this community by German political scientists. Second, the paper examines three new conceptual approaches to analysing global change, namely the Syndromes of Global Change approach, Earth System Analysis, and Sustainability Science. The paper then elaborates on a number of ways in which German political science could respond to the academic and political challenges posed by global change. It concludes by emphasizing the need for a new approach, focusing on 'world environmental policy analysis' that would bridge traditional (environmental) policy analysis, international relations research, and comparative politics. (orig.) [German] Der Aufsatz beschreibt die Wissenschaftslandschaft der internationalen sozialwissenschaftlichen Global-Change-Forschung mit besonderem Augenmerk auf moegliche Beitraege der deutschen Politologie. Mit den 'Syndromen des Globalen Wandels', der 'Erdsystemanalyse' und der 'Nachhaltigkeitswissenschaft' werden drei neuere konzeptionelle Innovationen vorgestellt, mit denen der Herausforderung des Globalen Wandels begegnet werden soll. Anschliessend werden Wege skizziert, wie die Politikwissenschaft auf die neuen gesellschaftlichen und wissenschaftlichen Probleme des Globalen Wandels reagieren koennte. Eine Schlussfolgerung ist ein Plaedoyer fuer die Entwicklung einer eigenstaendigen Weltumweltpolitik-Analyse an der Schnittstelle von traditioneller Policy-Analyse, Internationalen Beziehungen/Aussenpolitik sowie Komparatistik. (orig./CB)

  13. Revealing Conceptual Understanding of International Business

    Science.gov (United States)

    Ashley, Sue; Schaap, Harmen; de Bruijn, Elly

    2017-01-01

    This study aims to identify an adequate approach for revealing conceptual understanding in higher professional education. Revealing students' conceptual understanding is an important step towards developing effective curricula, assessment and aligned teaching strategies to enhance conceptual understanding in higher education. Essays and concept…

  14. Using Knowledge Building to Foster Conceptual Change

    Science.gov (United States)

    Lee, Chwee Beng; Chai, Ching Sing; Tsai, Chin-Chung; Hong, Huang-Yao

    2016-01-01

    In recent years, there have been many exchanges of perspectives and debates in the field of conceptual change. Most of the classical views on conceptual change have been criticized, and there have been recent discussions around bridging the cognitive and socio-cultural approaches in the research on conceptual change. On the other hand, researchers…

  15. Conceptualization of competency based curricula in pre-service nursing and midwifery education: A grounded theory approach.

    Science.gov (United States)

    Muraraneza, Claudine; Mtshali, Gloria Ntombifikile

    2018-01-01

    In health professional education, the competency-based curriculum concept has been an important driver of reform in the training of competent graduates for the 21st century. In African countries, although there has been implementing it in pre-service nursing and midwifery education and the literature reports a lack of understanding of what is it on the part of the implementers. This article explores the meaning of competency based curriculum in pre-service nursing and midwifery education in Rwanda. A grounded theory approach, following Corbin and Strauss, was used. Following ethical clearance by the university ethical committee, data was collected from 17 participants through in-depth individual interviews of staff. Four categories emerged: (a) transformation, (b) tool for primary health care philosophy, (c) technological approach to education, (d) and modular system. Competency-based curriculum is confirmed as an appropriate educational tool in producing competent graduates for today and the future. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. A personalized and control systems engineering conceptual approach to target childhood anxiety in the contexts of cultural diversity.

    Science.gov (United States)

    Pina, Armando A; Holly, Lindsay E; Zerr, Argero A; Rivera, Daniel E

    2014-01-01

    In the child and adolescent anxiety area, some progress has been made to develop evidence-based prevention protocols, but less is known about how to best target these problems in children and families of color. In general, data show differential program effects with some minority children benefiting significantly less. Our preliminary data, however, show promise and suggest cultural parameters to consider in the tailoring process beyond language and cultural symbols. It appears that a more focused approach to culture might help activate intervention components and its intended effects by focusing, for example, on the various facets of familismo when working with some Mexican parents. However, testing the effects and nuances of cultural adaption vis-à-vis a focused personalized approach is methodologically challenging. For this reason, we identify control systems engineering design methods and provide example scenarios relevant to our data and recent intervention work.

  17. Holistic hybrid (Omni-channel) approach to retailing and customer experience: A review, conceptual framework and future research directions

    OpenAIRE

    Hickman, Ellie

    2015-01-01

    The manner in which customers shop is evolving and there has been an increase in customers shopping online and in physical shops using a multi-channel approach (Hsiao, Yen & Li, 2012). Customers now shop using mobile phones, tablets and have access to shopping sources 24 hours a day. Multi-channel shopping is where customers use multiple channels such as online, in-store, catalogues or mobile devices to purchase products or services (Zhang et al., 2010). Research has shown that multi-channel ...

  18. Synthesis, Spectroscopic Properties and DFT Calculation of Novel ...

    Indian Academy of Sciences (India)

    density functional theory (DFT) calculations. Keywords. ... time-dependent density functional theory (TD-DFT) calcu- lations. .... reaction, the pH of the solution was adjusted to 7 .... ORTEP diagram for L1 showing 30% probability ellipsoids.

  19. From monocausality to systems thinking: a complementary and alternative conceptual approach for better understanding the development and prevention of sports injury.

    Science.gov (United States)

    Hulme, Adam; Finch, Caroline F

    The science of sports injury control, including both its cause and prevention, has largely been informed by a biomedical and mechanistic model of health. Traditional scientific practice in sports injury research has routinely involved collapsing the broader socioecological landscape down in order to analyse individual-level determinants of injury - whether biomechanical and/or behavioural. This approach has made key gains for sports injury prevention research and should be further encouraged and allowed to evolve naturally. However, the public health, Applied Human Factors and Ergonomics, and injury epidemiological literature more broadly, has accepted the value of a socioecological paradigm for better understanding disease and injury processes, and sports injury research will fall further behind unless it does the same. A complementary and alternative conceptual approach towards injury control known as systems thinking that builds on socioecological science, both methodologically and analytically, is readily available and fast developing in other research areas. This review outlines the historical progression of causal concepts in the field of epidemiology over the course of the modern scientific era. From here, causal concepts in injury epidemiology, and models of aetiology as found in the context of sports injury research are presented. The paper finishes by proposing a new research agenda that considers the potential for a systems thinking approach to further enhance sports injury aetiological understanding. A complementary systems paradigm, however, will require that sports injury epidemiologists bring their knowledge and skillsets forwards in an attempt to use, adapt, and even refine existing systems-based approaches. Alongside the natural development of conventional scientific methodologies and analyses in sports injury research, progressing forwards to a systems paradigm is now required.

  20. Conceptualizing the Step-Down for Foster Youth Approaching Adulthood: Perceptions of Service Providers, Caseworkers, and Foster Parents

    Science.gov (United States)

    Havlicek, Judy; McMillen, J. Curtis; Fedoravicius, Nicole; McNelly, David; Robinson, Debra

    2012-01-01

    Studies find considerable movement between residential treatment and less restrictive foster home settings, with approximately half of foster youth who are stepped down eventually returning to a higher level of care. Very little is known about the step down for foster youth who are approaching adulthood in locked residential facilities. A qualitative study of stepping down a small sample of foster youth, as perceived by team members delivering a model of treatment foster care, is presented. These findings reveal the dimensions of stepping down foster youth at the onset of adulthood, and highlight the importance of providing foster youth with developmental opportunities to engage in the social roles and tasks of late adolescence and/or early adulthood. Implications for further refining the concept of stepping down from a developmental perspective are discussed. PMID:23878410

  1. An ab initio and TD DFT

    Indian Academy of Sciences (India)

    The photophysical behaviour of N-(2-hydroxy benzylidene) aniline or most commonly known as salicylideneaniline (SA) has been investigated using the ab initio and DFT levels of theory. The quantum chemical calculations show that the optimized non planar enol (1) form of the SA molecule is the most stable conformer ...

  2. Conceptual study

    Energy Technology Data Exchange (ETDEWEB)

    Harty, H.

    1978-09-01

    This appendix is a compendium of topical reports prepared for the Hanford Nuclear Energy Center: Status Report: Conceptual Fuel Cycle Studies for the Hanford Nuclear Energy Center; Selection of Heat Disposal Methods for a Hanford Nuclear Energy Center; Station Service Power Supply for a Hanford Nuclear Energy Center (HNEC); Impact of a Hanford Nuclear Energy Center on Ground Level Fog and Humidity; A Review of Potential Technology for the Seismic Characterization of Nuclear Energy Centers; Reliability of Generation at a Hanford Nuclear Energy Center (HNEC); Meteorological Evaluation of Multiple Reactor Contamination Probabilities for a Hanford Nuclear Energy Center; Electric Power Transmission for a Hanford Nuclear Energy Center (HNEC); The Impact of a Hanford Nuclear Energy Center on Cloudiness and Insolation; and A Licensing Review for an HNEC.

  3. Conceptual study

    International Nuclear Information System (INIS)

    Harty, H.

    1978-09-01

    This appendix is a compendium of topical reports prepared for the Hanford Nuclear Energy Center: Status Report: Conceptual Fuel Cycle Studies for the Hanford Nuclear Energy Center; Selection of Heat Disposal Methods for a Hanford Nuclear Energy Center; Station Service Power Supply for a Hanford Nuclear Energy Center (HNEC); Impact of a Hanford Nuclear Energy Center on Ground Level Fog and Humidity; A Review of Potential Technology for the Seismic Characterization of Nuclear Energy Centers; Reliability of Generation at a Hanford Nuclear Energy Center (HNEC); Meteorological Evaluation of Multiple Reactor Contamination Probabilities for a Hanford Nuclear Energy Center; Electric Power Transmission for a Hanford Nuclear Energy Center (HNEC); The Impact of a Hanford Nuclear Energy Center on Cloudiness and Insolation; and A Licensing Review for an HNEC

  4. Conceptual, experimental and computational approaches to support performance assessment of hydrology and chemical transport at Yucca Mountain

    International Nuclear Information System (INIS)

    Narasimhan, T.N. Wang, J.S.Y.

    1992-07-01

    The authors of this report have been participating in the Sandia National Laboratory's hydrologic performance assessment of the Yucca Mountain, Nevada, since 1983. The scope of this work is restricted to the unsaturated zone at Yucca Mountain and to technical questions about hydrology and chemical transport. The issues defined here are not to be confused with the elaborate hierarchy of issues that forms the framework of the US Department of Energy plans for characterizing the site (DOE, 1989). The overall task of hydrologic performance assessment involves issues related to hydrology, geochemistry, and energy transport in a highly heterogeneous natural geologic system which will be perturbed in a major way by the disposal activity. Therefore, a rational evaluation of the performance assessment issues must be based on an integrated appreciation of the aforesaid interacting processes. Accordingly, a hierarchical approach is taken in this report, proceeding from the statement of the broad features of the site that make it the site for intensive studies and the rationale for disposal strategy, through the statement of the fundamental questions that need to be answered, to the identification of the issues that need resolution. Having identified the questions and issues, the report then outlines the tasks to be undertaken to resolve the issues. The report consists essentially of two parts. The first part deals with the definition of issues summarized above. The second part summarizes the findings of the authors between 1983 and 1989 under the activities of the former Nevada Nuclear Waste Storage Investigations (NNWSI) and the current YMP

  5. A FEM-Experimental Approach for the Development of a Conceptual Linear Actuator Based on Tendril’s Free Coiling

    Directory of Open Access Journals (Sweden)

    Luca Cortese

    2017-01-01

    Full Text Available Within the vastness of the plant species, certain living systems show tendril structures whose motion is of particular interest for biomimetic engineers. Tendrils sense and coil around suitable grips, and by shortening in length, they erect the remaining plant body. To achieve contraction, tendrils rotate along their main axis and shift from a linear to a double-spring geometry. This phenomenon is denoted as the free-coiling phase. In this work, with the aim of understanding the fundamentals of the mechanics behind the free coiling, a reverse-engineering approach based on the finite element method was firstly applied. The model consisted of an elongated cylinder with suitable material properties, boundary, and loading conditions, in order to reproduce the kinematics of the tendril. The simulation succeeded in mimicking coiling faithfully and was therefore used to validate a tentative linear actuator model based on the plant’s working principle. More in detail, exploiting shape memory alloy materials to obtain large reversible deformations, the main tendril features were implemented into a nickel-titanium spring-based testing model. The results of the experimental tests confirmed the feasibility of the idea in terms of both functioning principles and actual performance. It can be concluded that the final set-up can be used as a base for a prototype design of a new kind of a linear actuator.

  6. Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact Exchange

    International Nuclear Information System (INIS)

    Bylaska, Eric J.; Tsemekhman, Kiril L.; Baden, Scott B.; Weare, John H.; Jonsson, Hannes

    2011-01-01

    One of the more persistent failures of conventional density functional theory (DFT) methods has been their failure to yield localized charge states such as polarons, excitons and solitons in solid-state and extended systems. It has been suggested that conventional DFT functionals, which are not self-interaction free, tend to favor delocalized electronic states since self-interaction creates a Coulomb barrier to charge localization. Pragmatic approaches in which the exchange correlation functionals are augmented with small amount of exact exchange (hybrid-DFT, e.g. B3LYP and PBE0) have shown promise in localizing charge states and predicting accurate band gaps and reaction barriers. We have developed a parallel algorithm for implementing exact exchange into pseudopotential plane-wave density functional theory and we have implemented it in the NWChem program package. The technique developed can readily be employed in plane-wave DFT programs. Furthermore, atomic forces and stresses are straightforward to implement, making it applicable to both confined and extended systems, as well as to Car-Parrinello ab initio molecular dynamic simulations. This method has been applied to several systems for which conventional DFT methods do not work well, including calculations for band gaps in oxides and the electronic structure of a charge trapped state in the Fe(II) containing mica, annite.

  7. Advantages of GPU technology in DFT calculations of intercalated graphene

    Science.gov (United States)

    Pešić, J.; Gajić, R.

    2014-09-01

    Over the past few years, the expansion of general-purpose graphic-processing unit (GPGPU) technology has had a great impact on computational science. GPGPU is the utilization of a graphics-processing unit (GPU) to perform calculations in applications usually handled by the central processing unit (CPU). Use of GPGPUs as a way to increase computational power in the material sciences has significantly decreased computational costs in already highly demanding calculations. A level of the acceleration and parallelization depends on the problem itself. Some problems can benefit from GPU acceleration and parallelization, such as the finite-difference time-domain algorithm (FTDT) and density-functional theory (DFT), while others cannot take advantage of these modern technologies. A number of GPU-supported applications had emerged in the past several years (www.nvidia.com/object/gpu-applications.html). Quantum Espresso (QE) is reported as an integrated suite of open source computer codes for electronic-structure calculations and materials modeling at the nano-scale. It is based on DFT, the use of a plane-waves basis and a pseudopotential approach. Since the QE 5.0 version, it has been implemented as a plug-in component for standard QE packages that allows exploiting the capabilities of Nvidia GPU graphic cards (www.qe-forge.org/gf/proj). In this study, we have examined the impact of the usage of GPU acceleration and parallelization on the numerical performance of DFT calculations. Graphene has been attracting attention worldwide and has already shown some remarkable properties. We have studied an intercalated graphene, using the QE package PHonon, which employs GPU. The term ‘intercalation’ refers to a process whereby foreign adatoms are inserted onto a graphene lattice. In addition, by intercalating different atoms between graphene layers, it is possible to tune their physical properties. Our experiments have shown there are benefits from using GPUs, and we reached an

  8. Advantages of GPU technology in DFT calculations of intercalated graphene

    International Nuclear Information System (INIS)

    Pešić, J; Gajić, R

    2014-01-01

    Over the past few years, the expansion of general-purpose graphic-processing unit (GPGPU) technology has had a great impact on computational science. GPGPU is the utilization of a graphics-processing unit (GPU) to perform calculations in applications usually handled by the central processing unit (CPU). Use of GPGPUs as a way to increase computational power in the material sciences has significantly decreased computational costs in already highly demanding calculations. A level of the acceleration and parallelization depends on the problem itself. Some problems can benefit from GPU acceleration and parallelization, such as the finite-difference time-domain algorithm (FTDT) and density-functional theory (DFT), while others cannot take advantage of these modern technologies. A number of GPU-supported applications had emerged in the past several years (www.nvidia.com/object/gpu-applications.html). Quantum Espresso (QE) is reported as an integrated suite of open source computer codes for electronic-structure calculations and materials modeling at the nano-scale. It is based on DFT, the use of a plane-waves basis and a pseudopotential approach. Since the QE 5.0 version, it has been implemented as a plug-in component for standard QE packages that allows exploiting the capabilities of Nvidia GPU graphic cards (www.qe-forge.org/gf/proj). In this study, we have examined the impact of the usage of GPU acceleration and parallelization on the numerical performance of DFT calculations. Graphene has been attracting attention worldwide and has already shown some remarkable properties. We have studied an intercalated graphene, using the QE package PHonon, which employs GPU. The term ‘intercalation’ refers to a process whereby foreign adatoms are inserted onto a graphene lattice. In addition, by intercalating different atoms between graphene layers, it is possible to tune their physical properties. Our experiments have shown there are benefits from using GPUs, and we reached an

  9. Optical Gaps in Pristine and Heavily Doped Silicon Nanocrystals: DFT versus Quantum Monte Carlo Benchmarks.

    Science.gov (United States)

    Derian, R; Tokár, K; Somogyi, B; Gali, Á; Štich, I

    2017-12-12

    We present a time-dependent density functional theory (TDDFT) study of the optical gaps of light-emitting nanomaterials, namely, pristine and heavily B- and P-codoped silicon crystalline nanoparticles. Twenty DFT exchange-correlation functionals sampled from the best currently available inventory such as hybrids and range-separated hybrids are benchmarked against ultra-accurate quantum Monte Carlo results on small model Si nanocrystals. Overall, the range-separated hybrids are found to perform best. The quality of the DFT gaps is correlated with the deviation from Koopmans' theorem as a possible quality guide. In addition to providing a generic test of the ability of TDDFT to describe optical properties of silicon crystalline nanoparticles, the results also open up a route to benchmark-quality DFT studies of nanoparticle sizes approaching those studied experimentally.

  10. DFT calculations on N2O decomposition by binuclear Fe complexes in Fe/ZSM-5

    NARCIS (Netherlands)

    Yakovlev, A.L.; Zhidomirov, G.M.; Santen, van R.A.

    2001-01-01

    N2O decomposition catalyzed by oxidized Fe clusters localized in the micropores of Fe/ZSM-5 has been studied using the DFT approach and a binuclear cluster model of the active site. Three different reaction routes were found, depending on temperature and water pressure. The results show that below

  11. A Study of General Education Astronomy Students' Understandings of Cosmology. Part II. Evaluating Four Conceptual Cosmology Surveys: A Classical Test Theory Approach

    Science.gov (United States)

    Wallace, Colin S.; Prather, Edward E.; Duncan, Douglas K.

    2011-01-01

    This is the second of five papers detailing our national study of general education astronomy students' conceptual and reasoning difficulties with cosmology. This article begins our quantitative investigation of the data. We describe how we scored students' responses to four conceptual cosmology surveys, and we present evidence for the inter-rater…

  12. A Study of General Education Astronomy Students' Understandings of Cosmology. Part III. Evaluating Four Conceptual Cosmology Surveys: An Item Response Theory Approach

    Science.gov (United States)

    Wallace, Colin S.; Prather, Edward E.; Duncan, Douglas K.

    2012-01-01

    This is the third of five papers detailing our national study of general education astronomy students' conceptual and reasoning difficulties with cosmology. In this paper, we use item response theory to analyze students' responses to three out of the four conceptual cosmology surveys we developed. The specific item response theory model we use is…

  13. Maintaining a technology-neutral approach to hydrogen production process development through conceptual design of the next generation nuclear plant - HTR2008-58191

    International Nuclear Information System (INIS)

    Patterson, M. W.; Park, C. V.

    2008-01-01

    The Energy Policy Act of 2005 (EPAct) charges the Dept. of Energy (DOE) with developing and demonstrating the technical and economic feasibility of using high temperature gas-cooled reactor (HTGR) technology for the production of electricity and/or hydrogen. The design, construction and demonstration of this technology in an HTGR proto-type reactor are termed the Next Generation Nuclear Plant (NGNP) Project. Currently, parallel development of three hydrogen production processes will continue until a single process technology is recommended for final demonstration in the NGNP - a technology neutral approach. This analysis compares the technology neutral approach to acceleration of the hydrogen process down-selection at the completion of the NGNP conceptual design to improve integration of the hydrogen process development and NGNP Project schedule. The accelerated schedule activities are based on completing evaluations and achieving technology readiness levels (TRLs) identified in NGNP systems engineering and technology road-maps. The cost impact of accelerating the schedule and risk reduction strategies was also evaluated. The NGNP Project intends to design and construct a component test facility (CTF) to support testing and demonstration of HTGR technologies, including those for hydrogen production. The demonstrations will support scheduled design and licensing activities, leading to subsequent construction and operation of the NGNP. Demonstrations in the CTF are expected to start about two years earlier than similarly scaled hydrogen demonstrations planned in the technology neutral baseline. The schedule evaluation assumed that hydrogen process testing would be performed in the CTF and synchronized the progression of hydrogen process development with CTF availability. (authors)

  14. The Conceptual Framework of Thematic Mapping in Case Conceptualization.

    Science.gov (United States)

    Ridley, Charles R; Jeffrey, Christina E

    2017-04-01

    This article, the 3rd in a series of 5, introduces the conceptual framework for thematic mapping, a novel approach to case conceptualization. The framework is transtheoretical in that it is not constrained by the tenets or concepts of any one therapeutic orientation and transdiagnostic in that it conceptualizes clients outside the constraints of diagnostic criteria. Thematic mapping comprises 4 components: a definition, foundational principles, defining features, and core concepts. These components of the framework, deemed building blocks, are explained in this article. Like the foundation of any structure, the heuristic value of the method requires that the building blocks have integrity, coherence, and sound anchoring. We assert that the conceptual framework provides a solid foundation, making thematic mapping a potential asset in mental health treatment. © 2017 Wiley Periodicals, Inc.

  15. Identifying systematic DFT errors in catalytic reactions

    DEFF Research Database (Denmark)

    Christensen, Rune; Hansen, Heine Anton; Vegge, Tejs

    2015-01-01

    Using CO2 reduction reactions as examples, we present a widely applicable method for identifying the main source of errors in density functional theory (DFT) calculations. The method has broad applications for error correction in DFT calculations in general, as it relies on the dependence...... of the applied exchange–correlation functional on the reaction energies rather than on errors versus the experimental data. As a result, improved energy corrections can now be determined for both gas phase and adsorbed reaction species, particularly interesting within heterogeneous catalysis. We show...... that for the CO2 reduction reactions, the main source of error is associated with the C[double bond, length as m-dash]O bonds and not the typically energy corrected OCO backbone....

  16. MARKETING RESEARCH: A CONCEPTUAL APPROACH

    OpenAIRE

    Priya Chandra Ojha

    2017-01-01

    Objective: The requirement of consumers of goods and services are wide and variable. The firms involved in producing goods and providing services always try to fulfill the needs of various consumers and launch new products and apply innovative techniques because their main aim is to satisfy the consumer needs. The main task of marketing management is to fulfill the aspiration of the consumers. It is a human activity directed at satisfying needs and wants through exchange process. It is thus i...

  17. DFT computational analysis of piracetam

    Science.gov (United States)

    Rajesh, P.; Gunasekaran, S.; Seshadri, S.; Gnanasambandan, T.

    2014-11-01

    Density functional theory calculation with B3LYP using 6-31G(d,p) and 6-31++G(d,p) basis set have been used to determine ground state molecular geometries. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of piracetam is calculated using B3LYP/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO/NLMO analysis. The calculation of first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charge is also calculated. Because of vibrational analysis, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-Vis spectra and electronic absorption properties are explained and illustrated from the frontier molecular orbitals.

  18. "Cómo nombrarlas": Mujeres, trabajo y medios de comunicación: algunas aproximaciones conceptuales "How to name them": Women, work, and media, some conceptual approaches

    Directory of Open Access Journals (Sweden)

    Florencia Rovetto Gonem

    2011-12-01

    Full Text Available En este artículo se realiza una selección de estudios sobre las transformaciones contemporáneas que implican a las mujeres, el trabajo y los medios de comunicación que hemos considerado de interés por su relevancia, vinculación e impacto científico para los estudios denominados genéricamente, Estudios de Mujeres (EM. Aquí, realizaremos una aproximación al concepto de trabajo como concepto polisémico y ambiguo, objeto en sí mismo de una larga y compleja discusión en distintas disciplinas. Asimismo, abordamos las principales aportaciones de los EM en el campo de la comunicación social y la problemática específica de la representación del trabajo de las mujeres en los medios de comunicación. Ambas conceptualizaciones dan visibilidad a los temas y problemáticas actuales en torno a las mujeres y permiten enfocar los principales roles protagonizados por éstas en las sociedades contemporáneas.In this article we present a selection of studies about contemporary transformations that involve women, work and the media that we considered of interest for its relevance, links and scientific impact for the studies generically refered as Women's Studies (WS. Here, we made an approach to the concept of work as polysemous and ambiguous concept, object in itself of a long and complex discussion in various disciplines. We also discuss the main contributions of WS in the field of social communication and the specific problems of women's work representation in the media. Both conceptualizations give visibility to the issues and current problematic related to women and they allow focusing on the main roles starring by women in contemporary societies.

  19. [Sex/Gender, Violence and Human Rights: Conceptual Perspectives for Approaching Gender-Based Violence against Women from the Health Sector].

    Science.gov (United States)

    Bello-Urrego, Alejandra Del Rocío

    2013-03-01

    Based upon the public health sector perspective, this article explores conceptual approaches to address the issue of gender violence against women. To consider the election of an analysis framework regarding the phenomenon of violence against women in the health sector, in the light of the political implications of becoming a woman in the midst of a specific social order. Expert review of scientific literature published on free-access data bases so as to identify the most commonly used interpretation frameworks with regard to the phenomenon of violence against women in order to explain its political implications according to a specific social order. Becoming woman implies participation in social aspects from an inequity stemming from structural power. This is the reason why violence against women can never be considered away from its roots. i.e., a society that assigns to women social roles that imply diminished possibilities of access to the use of power through a sex/gender system which is binary, hierarchic and exclusive. In public health areas, the selection of interpretation frameworks that do not take into account the structural origin of violence against women contribute to their invisibilization and even to perpetuate it, independently from the conscience of the researcher on the basis of the political burden arising from the use of such frameworks to the detriment of others, or the intention of objectivity regarding frameworks with a heavy political burden that contribute to the maintenance of a sex/gender binary, hierarchic and excluding structure. Copyright © 2013 Asociación Colombiana de Psiquiatría. Publicado por Elsevier España. All rights reserved.

  20. An atom counting and electrophilicity based QSTR approach

    Indian Academy of Sciences (India)

    WINTEC

    QSTR models with two parameters result when global electrophilicity is used as the second descriptor. In ... Atom counting; QSTR; electrophilicity; conceptual DFT; Tetrahymena pyriformis. ... theoretical background whereas the computational.

  1. A Conceptual Space Logic

    DEFF Research Database (Denmark)

    Nilsson, Jørgen Fischer

    1999-01-01

    Conceptual spaces have been proposed as topological or geometric means for establishing conceptual structures and models. This paper, after briey reviewing conceptual spaces, focusses on the relationship between conceptual spaces and logical concept languages with operations for combining concepts...... to form concepts. Speci cally is introduced an algebraic concept logic, for which conceptual spaces are installed as semantic domain as replacement for, or enrichment of, the traditional....

  2. z-transform DFT filters and FFT's

    DEFF Research Database (Denmark)

    Bruun, G.

    1978-01-01

    The paper shows how discrete Fourier transformation can be implemented as a filter bank in a way which reduces the number of filter coefficients. A particular implementation of such a filter bank is directly related to the normal complex FFT algorithm. The principle developed further leads to types...... of DFT filter banks which utilize a minimum of complex coefficients. These implementations lead to new forms of FFT's, among which is acos/sinFFT for a real signal which only employs real coefficients. The new FFT algorithms use only half as many real multiplications as does the classical FFT....

  3. Symmetry properties of the electron density and following from it limits on the KS-DFT applications

    Science.gov (United States)

    Kaplan, Ilya G.

    2018-03-01

    At present, the Density Functional Theory (DFT) approach elaborated by Kohn with co-authors more than 50 years ago became the most widely used method for study molecules and solids. Using modern computation facilities, it can be applied to systems with million atoms. In the atmosphere of such great popularity, it is particularly important to know the limits of the applicability of DFT methods. In this report, I will discuss two cases when the conventional DFT approaches, using only electron density ρ and its gradients, cannot be applied (I will not consider the Ψ-versions of DFT). The first case is quite evident. In the degenerated states, the electron density may not be defined, since electronic and nuclear motions cannot be separated, the vibronic interaction mixed them. The second case is related to the spin of the state. As it was rigorously proved by group theoretical methods at the theorem level, the electron density does not depend on the total spin S of the arbitrary N-electron state. It means that the Kohn-Sham equations have the same form for states with different S. The critical survey of elaborated DFT procedures, taking into account spin, shows that they modified only exchange functionals, the correlation functionals do not correspond to the spin of the state. The point is that the conception of spin cannot be defined in the framework of the electron density formalism, which corresponds to the one-particle reduced density matrix. This is the main reason of the problems arising in the study by DFT of magnetic properties of the transition metals. The possible way of resolving these problems can be found in the two-particle reduced density matrix formulation of DFT.

  4. Approaching a Conceptual Understanding of Enzyme Kinetics and Inhibition: Development of an Active Learning Inquiry Activity for Prehealth and Nonscience Majors

    Science.gov (United States)

    House, Chloe; Meades, Glen; Linenberger, Kimberly J.

    2016-01-01

    Presented is a guided inquiry activity designed to be conducted with prenursing students using an analogous system to help develop a conceptual understanding of factors impacting enzyme kinetics and the various types of enzyme inhibition. Pre- and postconceptual understanding evaluations and effectiveness of implementation surveys were given to…

  5. Approaching the Challenge of Student Retention through the Lens of Quality Control: A Conceptual Model of University Business Student Retention Utilizing Six Sigma

    Science.gov (United States)

    Jenicke, Lawrence O.; Holmes, Monica C.; Pisani, Michael J.

    2013-01-01

    Student retention in higher education is a major issue as academic institutions compete for fewer students and face declining enrollments. A conceptual model of applying the quality improvement methodology of Six Sigma to the problem of undergraduate student retention in a college of business is presented. Improvement techniques such as cause and…

  6. The Effectiveness of Brain-Based Teaching Approach in Dealing with the Problems of Students' Conceptual Understanding and Learning Motivation towards Physics

    Science.gov (United States)

    Saleh, Salmiza

    2012-01-01

    Teachers of science-based education in Malaysian secondary schools, especially those in the field of physics, often find their students facing huge difficulties in dealing with conceptual ideas in physics, resulting thus in a lack of interest towards the subject. The aim of this study was to assess the effectiveness of the Brain-Based Teaching…

  7. GOAL AS A FORM OF REPRESENTING THE CONCEPTUAL APPROACHES TO THE PROCESS OF TEACHING NATIVE LANGUAGE TO PRIMARY SCHOOL PUPILS IN THE MOUNTAIN AREAS

    Directory of Open Access Journals (Sweden)

    Tetiana Kotyk

    2015-04-01

    Full Text Available The essence of the goal of language teaching, historical legacy of Pedagogy in the field of establishing the content of primary education and conceptual grounds for defining the goal and content of language teaching for primary school pupils with the emphasis on the Carpathians location have been developed.

  8. Adaptive DFT-Based Interferometer Fringe Tracking

    Science.gov (United States)

    Wilson, Edward; Pedretti, Ettore; Bregman, Jesse; Mah, Robert W.; Traub, Wesley A.

    2005-12-01

    An automatic interferometer fringe tracking system has been developed, implemented, and tested at the Infrared Optical Telescope Array (IOTA) Observatory at Mount Hopkins, Arizona. The system can minimize the optical path differences (OPDs) for all three baselines of the Michelson stellar interferometer at IOTA. Based on sliding window discrete Fourier-transform (DFT) calculations that were optimized for computational efficiency and robustness to atmospheric disturbances, the algorithm has also been tested extensively on offline data. Implemented in ANSI C on the 266 MHz PowerPC processor running the VxWorks real-time operating system, the algorithm runs in approximately [InlineEquation not available: see fulltext.] milliseconds per scan (including all three interferograms), using the science camera and piezo scanners to measure and correct the OPDs. The adaptive DFT-based tracking algorithm should be applicable to other systems where there is a need to detect or track a signal with an approximately constant-frequency carrier pulse. One example of such an application might be to the field of thin-film measurement by ellipsometry, using a broadband light source and a Fourier-transform spectrometer to detect the resulting fringe patterns.

  9. Adaptive DFT-Based Interferometer Fringe Tracking

    Directory of Open Access Journals (Sweden)

    Wesley A. Traub

    2005-09-01

    Full Text Available An automatic interferometer fringe tracking system has been developed, implemented, and tested at the Infrared Optical Telescope Array (IOTA Observatory at Mount Hopkins, Arizona. The system can minimize the optical path differences (OPDs for all three baselines of the Michelson stellar interferometer at IOTA. Based on sliding window discrete Fourier-transform (DFT calculations that were optimized for computational efficiency and robustness to atmospheric disturbances, the algorithm has also been tested extensively on offline data. Implemented in ANSI C on the 266 MHz PowerPC processor running the VxWorks real-time operating system, the algorithm runs in approximately 2.0 milliseconds per scan (including all three interferograms, using the science camera and piezo scanners to measure and correct the OPDs. The adaptive DFT-based tracking algorithm should be applicable to other systems where there is a need to detect or track a signal with an approximately constant-frequency carrier pulse. One example of such an application might be to the field of thin-film measurement by ellipsometry, using a broadband light source and a Fourier-transform spectrometer to detect the resulting fringe patterns.

  10. Conceptualizing Learning in the Climate Justice Movement

    Science.gov (United States)

    Kluttz, Jenalee; Walter, Pierre

    2018-01-01

    This article extends Scandrett et al.'s conceptual framework for social movement learning to understand learning and knowledge creation in the climate justice movement. Drawing on radical pluralist theoretical approaches to social movement learning, learning in the climate justice movement is conceptualized at the micro, meso, and macro levels,…

  11. Citizen Journalism as Conceptual Practice

    DEFF Research Database (Denmark)

    Blaagaard, Bolette

    itizen Journalism as Conceptual Practice provides a conceptualization of citizen journalism as a political practice developed through analyses of an historical and postcolonial case. Arguing that citizen journalism is first and foremost situated, embodied and political rather than networked...... and formulates a critical reading of citizens’ and subjects’ mediated political engagements then as well as now. The book discusses current approaches to citizen journalism before turning to The Herald, which is then read against the grain in an attempt to show the embodied politics of colonial history...... and cultural forms of citizen engagement as these politics evolve in this particular case of journalism...

  12. UNA MIRADA CONCEPTUAL A LA GENERACIÓN AUTOMÁTICA DE CÓDIGO UMA ABORDAGEM CONCEITUAL À GERAÇÃO AUTOMÁTICA DE CÓDIGO A CONCEPTUAL APPROACH TO AUTOMATIC GENERATION OF CODE

    Directory of Open Access Journals (Sweden)

    Carlos Mario Zapata

    2010-07-01

    ícil compreensão para o cliente, o que impede que se tenha uma validação em períodos prévios do desenvolvimento.Automated code generation is fostered by several software development methods. This generation is often supplied by well-known CASE (Computer-Aided Software Engineering tools. However, automation is still so far and some CASE tools are complemented by non-standard modeling projects. In this paper, we conceptualize projects related to automated code generation, starting from discourse representations in either controlled or natural language, or in conceptual schemas. In this way, we present a graphical summary of crucial concepts related to this issue, by means of a state-of-the-art review. We conclude that automated code generation usually begins from solution-based representations of the problem instead of domain-based representations. Also, we summarize that these starting points are misunderstood by the client and this situation leads to poor validation in early stages of software development lifecycle.

  13. Conceptual models of information processing

    Science.gov (United States)

    Stewart, L. J.

    1983-01-01

    The conceptual information processing issues are examined. Human information processing is defined as an active cognitive process that is analogous to a system. It is the flow and transformation of information within a human. The human is viewed as an active information seeker who is constantly receiving, processing, and acting upon the surrounding environmental stimuli. Human information processing models are conceptual representations of cognitive behaviors. Models of information processing are useful in representing the different theoretical positions and in attempting to define the limits and capabilities of human memory. It is concluded that an understanding of conceptual human information processing models and their applications to systems design leads to a better human factors approach.

  14. Chlorophenols Sorption on Multi-Walled Carbon Nanotubes: DFT Modeling and Structure-Property Relationship Analysis

    OpenAIRE

    Watkins, Marquita; Sizochenko, Natalia; Moore, Quentarius; Golebiowski, Marek; Leszczynska, Danuta; Leszczynski, Jerzy

    2017-01-01

    Presence of chlorophenols in drinking water could be hazardous to human health. Optimization and computational modeling of experimental conditions of adsorption lead to understanding the mechanisms of this process and to creating the efficient experimental equipment. In the current study, we investigated multi-walled carbon nanotubes by means of density functional theory (DFT) approach. This is applied to study selected types of interactions between six solvents, five types of nanotubes, and ...

  15. Benchmarking DFT and TD-DFT Functionals for the Ground and Excited States of Hydrogen-Rich Peptide Radicals.

    Science.gov (United States)

    Riffet, Vanessa; Jacquemin, Denis; Cauët, Emilie; Frison, Gilles

    2014-08-12

    We assess the pros and cons of a large panel of DFT exchange-correlation functionals for the prediction of the electronic structure of hydrogen-rich peptide radicals formed after electron attachment on a protonated peptide. Indeed, despite its importance in the understanding of the chemical changes associated with the reduction step, the question of the attachment site of an electron and, more generally, of the reduced species formed in the gas phase through electron-induced dissociation (ExD) processes in mass spectrometry is still a matter of debate. For hydrogen-rich peptide radicals in which several positive groups and low-lying π* orbitals can capture the incoming electron in ExD, inclusion of full Hartree-Fock exchange at long-range interelectronic distance is a prerequisite for an accurate description of the electronic states, thereby excluding several popular exchange-correlation functionals, e.g., B3LYP, M06-2X, or CAM-B3LYP. However, we show that this condition is not sufficient by comparing the results obtained with asymptotically correct range-separated hybrids (M11, LC-BLYP, LC-BPW91, ωB97, ωB97X, and ωB97X-D) and with reference CASSCF-MRCI and EOM-CCSD calculations. The attenuation parameter ω significantly tunes the spin density distribution and the excited states vertical energies. The investigated model structures, ranging from methylammonium to hexapeptide, allow us to obtain a description of the nature and energy of the electronic states, depending on (i) the presence of hydrogen bond(s) around the cationic site(s), (ii) the presence of π* molecular orbitals (MOs), and (iii) the selected DFT approach. It turns out that, in the present framework, LC-BLYP and ωB97 yields the most accurate results.

  16. The Frontier Framework (and its eight Frontier Archetypes): A new conceptual approach to representing staff and patient well-being in health systems.

    Science.gov (United States)

    Baines, Darrin L

    2018-05-04

    This paper proposes a new conceptual framework for jointly analysing the production of staff and patient welfare in health systems. Research to date has identified a direct link between staff and patient well-being. However, until now, no one has produced a unified framework for analysing them concurrently. In response, this paper introduces the "Frontier Framework". The new conceptual framework is applicable to all health systems regardless of their structure or financing. To demonstrate the benefits of its use, an empirical example of the Frontier Framework is constructed using data from the UK's National Health Service. This paper also introduces eight "Frontier Archetypes", which represent common patterns of welfare generation observable in health organisations involved in programmes of change. These archetypes may be used in planning, monitoring or creating narratives about organisational journeys. Copyright © 2018 The Author. Published by Elsevier Ltd.. All rights reserved.

  17. PROFESSIONAL SPECIFICITY OF CONCEPTUAL THINKING

    Directory of Open Access Journals (Sweden)

    S. A. Gilmanov

    2017-01-01

    Full Text Available Introduction. Most studies of psychologists and teachers in the phenomenon of conceptual thinking and ways of its formation are considered to be rather controversial and questionable. However, the research results were limited to the phenomenon of conceptual thinking and are therefore not representative for its implementation during the process of vocational training at the higher school. There is still considerable uncertainty with regard to the approaches to the problem of conceptual thinking in the humanities, including pedagogics and psychology. Furthermore, previous studies have not dealt with the objectives of conceptual thinking formation.The aims of the article are: to justify the use of the term “professional conceptualization of thinking” (PCT in theory and practice; to describe the prospects of the development of PCT in the training process.Methodology and research methods. The methodological base of the research involves the Russian psychological and pedagogical science approaches to the consideration of conceptual thinking as a higher mental function, a systematized and summarized form of cognitive reflection of notions and relations of reality. The experimental work was carried out using the method of observation, interviews, and tests. Quantitative and qualitative analysis of the data was conducted. The process of formation of PCT is described through the theory of stage-by-stage systematic development of mental acts.Results and scientific novelty. The concept “professional conceptualization of thinking” (PCT, a new one for psychological-pedagogical science, is suggested. The PCT levels are identified: ordinary, formal, substantial, system, and holistic. The objectives proposed for the development of the PCT levels in the process of professional education consist in the organization of consecutive transition from conscious mastering of a terminological framework to its use in the performance of educational tasks; from

  18. Touristic destination ambassadors, case analysis and conceptualization. How to better understand and use brand ambassadors in cognitive, affective and experiential approaches

    OpenAIRE

    de Diesbach, Pablo Brice

    2012-01-01

    The purpose – We propose to capitalize on recent research on tourism marketing, destination choice, but also and mainly on conceptual reflexions and research on emotional and symbolical brand relationship . We try to understand how destinations could communicate, using destination ambassadors; in order to better attract travellers. Methodology – this is a theoretical article presenting key concepts and their relevance to tourism marketing. We present the key concepts and analyse cases or real...

  19. Conceptualizing Programme Evaluation

    Science.gov (United States)

    Hassan, Salochana

    2013-01-01

    The main thrust of this paper deals with the conceptualization of theory-driven evaluation pertaining to a tutor training programme. Conceptualization of evaluation, in this case, is an integration between a conceptualization model as well as a theoretical framework in the form of activity theory. Existing examples of frameworks of programme…

  20. Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative

    Science.gov (United States)

    Menon, Vidya V.; Sheena Mary, Y.; Shyma Mary, Y.; Panicker, C. Yohannan; Bielenica, Anna; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, Christian

    2018-03-01

    A novel thiourea derivative, 1-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (ANF-22) is synthesized and characterized by FTIR, FT-Raman and NMR spectroscopy experimentally and theoretically. A detailed conformational analysis of the title molecule has been conducted in order to locate the lowest energy geometry, which was further subjected to the detailed investigation of spectroscopic, reactive, degradation and docking studies by density functional theory (DFT) calculations and molecular dynamics (MD) simulations. Time dependent DFT (TD-DFT) calculations have been used also in order to simulate UV spectra and investigate charge transfer within molecule. Natural bond orbital analysis has been performed analyzing the charge delocalization and using HOMO and LUMO energies the electronic properties are analyzed. Molecular electrostatic potential map is used for the quantitative measurement of active sites in the molecule. In order to determine the locations possibly prone to electrophilic attacks we have calculated average local ionization energies and mapped them to the electron density surface. Further insight into the local reactivity properties have been obtained by calculation of Fukui functions, also mapped to the electron density surface. Possible degradation properties by the autoxidation mechanism have been assessed by calculations of bond dissociation energies for hydrogen abstraction. Atoms of title molecule with significant interactions with water molecules have been determined by calculations of radial distribution functions. The title compound can be a lead compound for developing new analgesic drug.

  1. Quantum-chemical insight into structure-reactivity relationship in 4,5,6,7-tetrahalogeno-1H-benzimidazoles: a combined X-ray, DSC, DFT/QTAIM, Hirshfeld surface-based, and molecular docking approach.

    Science.gov (United States)

    Latosińska, Jolanta Natalia; Latosińska, Magdalena; Maurin, Jan Krzysztof; Orzeszko, Andrzej; Kazimierczuk, Zygmunt

    2014-03-20

    The weak interaction patterns in 4,5,6,7-tetrahalogeno-1H-benzimidazoles, protein kinase CK2 inhibitors, in solid state are studied by the X-ray method and quantum chemistry calculations. The crystal structures of 4,5,6,7-tetrachloro- and 4,5,6,7-tetrabromo-1H-benzimidazole are determined by X-ray diffraction and refined to a final R-factor of 3.07 and 3.03%, respectively, at room temperature. The compound 4,5,6,7-tetrabromo-1H-benzimidazole, which crystallizes in the I41/a space group, is found to be isostructural with previously studied 4,5,6,7-tetraiodo-1H-benzimidazole in contrast to 4,5,6,7-tetrachloro-1H-benzimidazole, which crystallizes as triclinic P1̅ with 4 molecules in elementary unit. For 4,5,6,7-tetrachloro-1H-benzimidazole, differential scanning calorimetry (DSC) revealed a second order glassy phase transition at Tg = 95°/106° (heating/cooling), an indication of frozen disorder. The lack of 3D isostructurality found in all 4,5,6,7-tetrahalogeno-1H-benzimidazoles is elucidated on the basis of the intra- and intermolecular interactions (hydrogen bonding, van der Waals contacts, and C-H···π interactions). The topological Bader's Quantum Theory of Atoms in Molecules (QTAIM) and Spackman's Hirshfeld surface-based approaches reveal equilibration of electrostatic matching and dispersion van der Waals interactions between molecules consistent with the crystal site-symmetry. The weakening of van der Waals forces accompanied by increasing strength of the hydrogen bond (N-H···N) result in a decrease in the crystal site-symmetry and a change in molecular packing in the crystalline state. Crystal packing motifs were investigated with the aid of Hirshfeld surface fingerprint plots. The ordering 4,5,6,7-tetraiodo > 4,5,6,7-tetrabromo > 4,5,6,7-tetrachloro > 4,5,6,7-tetrafluoro reflects not only a decrease in crystal symmetry but also increase in chemical reactivity (electronic activation), which could explain some changes in biological activity of

  2. A Structural Equation Model of Conceptual Change in Physics

    Science.gov (United States)

    Taasoobshirazi, Gita; Sinatra, Gale M.

    2011-01-01

    A model of conceptual change in physics was tested on introductory-level, college physics students. Structural equation modeling was used to test hypothesized relationships among variables linked to conceptual change in physics including an approach goal orientation, need for cognition, motivation, and course grade. Conceptual change in physics…

  3. DFT study of the structures and energetics of 98-atom AuPd clusters.

    Science.gov (United States)

    Bruma, Alina; Ismail, Ramli; Paz-Borbón, L Oliver; Arslan, Haydar; Barcaro, Giovanni; Fortunelli, Alessandro; Li, Z Y; Johnston, Roy L

    2013-01-21

    The energetics, structures and segregation of 98-atom AuPd nanoclusters are investigated using a genetic algorithm global optimization technique with the Gupta empirical potential (comparing three different potential parameterisations) followed by local minimizations using Density Functional Theory (DFT) calculations. A shell optimization program algorithm is employed in order to study the energetics of the highly symmetric Leary Tetrahedron (LT) structure and optimization of the chemical ordering of a number of structural motifs is carried out using the Basin Hopping Monte Carlo approach. Although one of the empirical potentials is found to favour the LT structure, it is shown that Marks Decahedral and mixed FCC-HCP motifs are lowest in energy at the DFT level.

  4. Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels.

    Science.gov (United States)

    Flaig, Denis; Maurer, Marina; Hanni, Matti; Braunger, Katharina; Kick, Leonhard; Thubauville, Matthias; Ochsenfeld, Christian

    2014-02-11

    An extensive study of error distributions for calculating hydrogen and carbon NMR chemical shifts at Hartree-Fock (HF), density functional theory (DFT), and Møller-Plesset second-order perturbation theory (MP2) levels is presented. Our investigation employs accurate CCSD(T)/cc-pVQZ calculations for providing reference data for 48 hydrogen and 40 carbon nuclei within an extended set of chemical compounds covering a broad range of the NMR scale with high relevance to chemical applications, especially in organic chemistry. Besides the approximations of HF, a variety of DFT functionals, and conventional MP2, we also present results with respect to a spin component-scaled MP2 (GIAO-SCS-MP2) approach. For each method, the accuracy is analyzed in detail for various basis sets, allowing identification of efficient combinations of method and basis set approximations.

  5. Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations

    Science.gov (United States)

    Fischer, Michael; Angel, Ross J.

    2017-05-01

    Density-functional theory (DFT) calculations incorporating a pairwise dispersion correction were employed to optimize the structures of various neutral-framework compounds with zeolite topologies. The calculations used the PBE functional for solids (PBEsol) in combination with two different dispersion correction schemes, the D2 correction devised by Grimme and the TS correction of Tkatchenko and Scheffler. In the first part of the study, a benchmarking of the DFT-optimized structures against experimental crystal structure data was carried out, considering a total of 14 structures (8 all-silica zeolites, 4 aluminophosphate zeotypes, and 2 dense phases). Both PBEsol-D2 and PBEsol-TS showed an excellent performance, improving significantly over the best-performing approach identified in a previous study (PBE-TS). The temperature dependence of lattice parameters and bond lengths was assessed for those zeotypes where the available experimental data permitted such an analysis. In most instances, the agreement between DFT and experiment improved when the experimental data were corrected for the effects of thermal motion and when low-temperature structure data rather than room-temperature structure data were used as a reference. In the second part, a benchmarking against experimental enthalpies of transition (with respect to α-quartz) was carried out for 16 all-silica zeolites. Excellent agreement was obtained with the PBEsol-D2 functional, with the overall error being in the same range as the experimental uncertainty. Altogether, PBEsol-D2 can be recommended as a computationally efficient DFT approach that simultaneously delivers accurate structures and energetics of neutral-framework zeotypes.

  6. Theoretical and conceptual density functional theory (DFT) study on selectivity of 4-hydroxyquinazoline electrophilic aromatic nitration

    Science.gov (United States)

    Makhloufi, A.; Belhadad, O.; Ghemit, R.; Baitiche, M.; Merbah, M.; Benachour, DJ.

    2018-01-01

    In common with other aza-heterocycles, 4-hydroxyquinazoline and their derivatives are important pharmacophores and versatile lead molecule used in several specific biological activities. The potency of these compounds depends on the nature and/or position of their substituents. In this paper, we report a theoretical study of the most probable nitration reaction centers of 4-hydroxyquinazoline for electrophilic attack, the mono and di-nitration was also discussed. In parallel, a computational study has been performed in gas by using the B3LYP/6311 G(d) level. The stability of the four nitro isomers is rationalized by means of the global index and local reactivity indices. Their molecular electrostatic potential (MEP) and Milliken charge were explored. Molecular geometries and NMR H spectra was examined. In addition, stationary points of reactant, transition state and intermediate were optimized in water condensed phase at the same level. The relative energies of the regioisomeric δ-complexes confirm that the substitution at C6 (6-nitro σ-complexes) is favored in these conditions, what was in agreement with our others calculating results (in gas).

  7. Conceptual and Empirical Approaches to Financial Decision-making by Older Adults: Results from a Financial Decision-making Rating Scale.

    Science.gov (United States)

    Lichtenberg, Peter A; Ocepek-Welikson, Katja; Ficker, Lisa J; Gross, Evan; Rahman-Filipiak, Analise; Teresi, Jeanne A

    2018-01-01

    The objectives of this study were threefold: (1) to empirically test the conceptual model proposed by the Lichtenberg Financial Decision-making Rating Scale (LFDRS); (2) to examine the psychometric properties of the LFDRS contextual factors in financial decision-making by investigating both the reliability and convergent validity of the subscales and total scale, and (3) extending previous work on the scale through the collection of normative data on financial decision-making. A convenience sample of 200 independent function and community dwelling older adults underwent cognitive and financial management testing and were interviewed using the LFDRS. Confirmatory factor analysis, internal consistency measures, and hierarchical regression were used in a sample of 200 community-dwelling older adults, all of whom were making or had recently made a significant financial decision. Results confirmed the scale's reliability and supported the conceptual model. Convergent validity analyses indicate that as hypothesized, cognition is a significant predictor of risk scores. Financial management scores, however, were not predictive of decision-making risk scores. The psychometric properties of the LFDRS support the scale's use as it was proposed. The LFDRS instructions and scale are provided for clinicians to use in financial capacity assessments.

  8. Redox Potentials of Ligands and Complexes – a DFT Approach

    African Journals Online (AJOL)

    NICO

    A review of the limited literature concerned with theoretical ways to predict experimentally measured redox potentials of ligands and ... electrode surface, over-potentials and high solvent resistance, ... A correlation coefficient of 0.969 in the linear relation with ... of E0' were performed in two steps, i.e. calculation of the free.

  9. nmr spectroscopic study and dft calculations of vibrational analyses

    African Journals Online (AJOL)

    Preferred Customer

    2Plant, Drug and Scientific Research Centre, Anadolu University, 26470, ... Density functional theory (DFT) calculations provide excellent agreement with ..... simple correlation between 1JCH and the hybridization of the carbon atom involved; ...

  10. Interacting Conceptual Spaces

    OpenAIRE

    Bolt, Josef; Coecke, Bob; Genovese, Fabrizio; Lewis, Martha; Marsden, Daniel; Piedeleu, Robin

    2016-01-01

    We propose applying the categorical compositional scheme of [6] to conceptual space models of cognition. In order to do this we introduce the category of convex relations as a new setting for categorical compositional semantics, emphasizing the convex structure important to conceptual space applications. We show how conceptual spaces for composite types such as adjectives and verbs can be constructed. We illustrate this new model on detailed examples.

  11. Redesign of the DFT/MRCI Hamiltonian

    Energy Technology Data Exchange (ETDEWEB)

    Lyskov, Igor; Kleinschmidt, Martin; Marian, Christel M., E-mail: Christel.Marian@hhu.de [Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany)

    2016-01-21

    The combined density functional theory and multireference configuration interaction (DFT/MRCI) method of Grimme and Waletzke [J. Chem. Phys. 111, 5645 (1999)] is a well-established semi-empirical quantum chemical method for efficiently computing excited-state properties of organic molecules. As it turns out, the method fails to treat bi-chromophores owing to the strong dependence of the parameters on the excitation class. In this work, we present an alternative form of correcting the matrix elements of a MRCI Hamiltonian which is built from a Kohn-Sham set of orbitals. It is based on the idea of constructing individual energy shifts for each of the state functions of a configuration. The new parameterization is spin-invariant and incorporates less empirism compared to the original formulation. By utilizing damping techniques together with an algorithm of selecting important configurations for treating static electron correlation, the high computational efficiency has been preserved. The robustness of the original and redesigned Hamiltonians has been tested on experimentally known vertical excitation energies of organic molecules yielding similar statistics for the two parameterizations. Besides that, our new formulation is free from artificially low-lying doubly excited states, producing qualitatively correct and consistent results for excimers. The way of modifying matrix elements of the MRCI Hamiltonian presented here shall be considered as default choice when investigating photophysical processes of bi-chromophoric systems such as singlet fission or triplet-triplet upconversion.

  12. Conceptual structures in practice

    CERN Document Server

    Hitzler, Pascal

    2009-01-01

    Exploring fundamental research questions, Conceptual Structures in Practice takes you through the basic yet nontrivial task of establishing conceptual relations as the foundation for research in knowledge representation and knowledge mining. It includes contributions from leading researchers in both the conceptual graph and formal concept analysis (FCA) communities.This accessible, self-contained book begins by providing the formal background in FCA and conceptual graphs. It then describes various software tools for analysis and computation, including the ToscanaJ suite. Written by the origina

  13. Conceptual Readings into the Cold War: Towards Transnational Approaches from the Perspective of Latin American Studies in Eastern and Western Europe

    Directory of Open Access Journals (Sweden)

    Albert Manke

    Full Text Available Abstract This bibliographical and conceptual essay summarizes recent research in Cold War Studies in Europe and the Americas, especially on smaller states in historiographical studies. Against the background of an increasing connectedness and globalization of research about the Cold War, the authors highlight the importance of the full-scale integration of countries and regions of the 'Global South' into Cold War Studies. Critical readings of the newly available resources reveal the existence of important decentralizing perspectives resulting from Cold War entanglements of the 'Global South' with the 'Global North.' As a result, the idea that these state actors from the former 'periphery' of the Cold War should be considered as passive recipients of superpower politics seems rather troubled. The evidence shows (at least partially autonomous and active multiple actors.

  14. La educación de la amistad: una aproximación conceptual A educação da amizade: uma aproximação conceitual Education in Friendship: A Conceptual Approach

    Directory of Open Access Journals (Sweden)

    Juan Fernando Sellés

    2008-06-01

    Full Text Available En este trabajo se estudia el método, el tema y la educación de la virtud superior humana: la amistad. Primero, se repasan las tesis fundamentales de los principales pensadores de la historia de la filosofía. Segundo, se indica que el método cognoscitivo adecuado para su estudio no es racional, sino el propio de un hábito innato (la sindéresis o el yo. A continuación se exponen algunas implicaciones noéticas de este enfoque. Se atiende después a los requisitos de la amistad, a sus dos ámbitos primordiales (familia y educación, y se ofrece una tesis sobre la educación de esta virtud.Neste artigo estuda-se o método, o tema e a educação da major das virtudes humanas: a amizade. Primeiro, repassam-se as teses dos pensadores mais importantes na história da filosofia. Segundo, sinala-se que o método cognoscitivo apropriado para estudá-la no é racional, mas o de um hábito inato (a sindérese do eu. A seguir, expõem-se algumas implicações noéticas desta abordagem, as características da amizade e seus dois campos principais (família e educação e se propõe uma tese acerca da educação dessa virtude.This study looks at method, topic and education with respect to the supreme human virtue: friendship. It begins with a review of the fundamental theories put forth by the prominent thinkers in the history of philosophy. Secondly, it indicates the appropriate cognitive method for the study of friendship is not rational, but akin to that of an innate habit (synderesis or the ego. Some of the non-ethical implications of this approach are outlined. The requirements for friendship in its two most important environments (family and education are discussed, and the author offers a thesis on how to educate students in this virtue.

  15. Computational study of AuSi{sub n} (n=1-9) nanoalloy clusters invoking DFT based descriptors

    Energy Technology Data Exchange (ETDEWEB)

    Ranjan, Prabhat; Kumar, Ajay [Department of Mechatronics, Manipal University Jaipur Dehmi Kalan, Jaipur-303007 (India); Chakraborty, Tanmoy, E-mail: tanmoy.chakraborty@jaipur.manipal.edu, E-mail: tanmoychem@gmail.com [Department of Chemistry, Manipal University Jaipur Dehmi Kalan, Jaipur-303007 (India)

    2016-04-13

    Nanoalloy clusters formed between Au and Si are topics of great interest today from both scientific and technological point of view. Due to its remarkable catalytic, electronic, mechanical and magnetic properties Au-Si nanoalloy clusters have extensive applications in the field of microelectronics, catalysis, biomedicine, and jewelry industry. Density Functional Theory (DFT) is a new paradigm of quantum mechanics, which is very much popular to study the electronic properties of materials. Conceptual DFT based descriptors have been invoked to correlate the experimental properties of nanoalloy clusters. In this venture, we have systematically investigated AuSi{sub n} (n=1-9) nanoalloy clusters in the theoretical frame of the B3LYP exchange correlation. The experimental properties of AuSi{sub n} (n=1-9) nanoalloy clusters are correlated in terms of DFT based descriptors viz. HOMO-LUMO gap, Electronegativity (χ), Global Hardness (η), Global Softness (S) and Electrophilicity Index (ω). The calculated HOMO-LUMO gap exhibits interesting odd-even alteration behaviour, indicating that even numbered clusters possess higher stability as compare to their neighbour odd numbered clusters. This study also reflects a very well agreement between experimental bond length and computed data.

  16. DFT application for chlorin derivatives photosensitizer drugs modeling

    Science.gov (United States)

    Machado, Neila; Carvalho, B. G.; Téllez Soto, C. A.; Martin, A. A.; Favero, P. P.

    2018-04-01

    Photodynamic therapy is an alternative form of cancer treatment that meets the desire for a less aggressive approach to the body. It is based on the interaction between a photosensitizer, activating light, and molecular oxygen. This interaction results in a cascade of reactions that leads to localized cell death. Many studies have been conducted to discover an ideal photosensitizer, which aggregates all the desirable characteristics of a potent cell killer and generates minimal side effects. Using Density Functional Theory (DFT) implemented in the program Vienna Ab-initio Simulation Package, new chlorin derivatives with different functional groups were simulated to evaluate the different absorption wavelengths to permit resonant absorption with the incident laser. Gaussian 09 program was used to determine vibrational wave numbers and Natural Bond Orbitals. The chosen drug with the best characteristics for the photosensitizer was a modified model of the original chlorin, which was called as Thiol chlorin. According to our calculations it is stable and is 19.6% more efficient at optical absorption in 708 nm in comparison to the conventional chlorin e6. Vibrational modes, optical and electronic properties were predicted. In conclusion, this study is an attempt to improve the development of new photosensitizer drugs through computational methods that save time and contribute to decrease the numbers of animals for model application.

  17. Combining DFT, Cluster Expansions, and KMC to Model Point Defects in Alloys

    Science.gov (United States)

    Modine, N. A.; Wright, A. F.; Lee, S. R.; Foiles, S. M.; Battaile, C. C.; Thomas, J. C.; van der Ven, A.

    In an alloy, defect energies are sensitive to the occupations of nearby atomic sites, which leads to a distribution of defect properties. When radiation-induced defects diffuse from their initially non-equilibrium locations, this distribution becomes time-dependent. The defects can become trapped in energetically favorable regions of the alloy leading to a diffusion rate that slows dramatically with time. Density Functional Theory (DFT) allows the accurate determination of ground state and transition state energies for a defect in a particular alloy environment but requires thousands of processing hours for each such calculation. Kinetic Monte-Carlo (KMC) can be used to model defect diffusion and the changing distribution of defect properties but requires energy evaluations for millions of local environments. We have used the Cluster Expansion (CE) formalism to ``glue'' together these seemingly incompatible methods. The occupation of each alloy site is represented by an Ising-like variable, and products of these variables are used to expand quantities of interest. Once a CE is fit to a training set of DFT energies, it allows very rapid evaluation of the energy for an arbitrary configuration, while maintaining the accuracy of the underlying DFT calculations. These energy evaluations are then used to drive our KMC simulations. We will demonstrate the application of our DFT/MC/KMC approach to model thermal and carrier-induced diffusion of intrinsic point defects in III-V alloys. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE.

  18. Screened coulomb hybrid DFT investigation of band gap and optical absorption predictions of CuVO3, CuNbO3 and Cu 5Ta11O30 materials

    KAUST Repository

    Harb, Moussab; Masih, Dilshad; Takanabe, Kazuhiro

    2014-01-01

    with high accuracy using advanced first-principles quantum methods based on DFT (including the perturbation theory approach DFPT) within the screened coulomb hybrid HSE06 exchange-correlation formalism. The calculated density of states are found

  19. Overlooking the Conceptual Framework

    Science.gov (United States)

    Leshem, Shosh; Trafford, Vernon

    2007-01-01

    The conceptual framework is alluded to in most serious texts on research, described in some and fully explained in few. However, examiners of doctoral theses devote considerable attention to exploring its function within social science doctoral vivas. A literature survey explores how the conceptual framework is itself conceptualised and explained.…

  20. Breast cancer screening in an era of personalized regimens: a conceptual model and National Cancer Institute initiative for risk-based and preference-based approaches at a population level.

    Science.gov (United States)

    Onega, Tracy; Beaber, Elisabeth F; Sprague, Brian L; Barlow, William E; Haas, Jennifer S; Tosteson, Anna N A; D Schnall, Mitchell; Armstrong, Katrina; Schapira, Marilyn M; Geller, Berta; Weaver, Donald L; Conant, Emily F

    2014-10-01

    Breast cancer screening holds a prominent place in public health, health care delivery, policy, and women's health care decisions. Several factors are driving shifts in how population-based breast cancer screening is approached, including advanced imaging technologies, health system performance measures, health care reform, concern for "overdiagnosis," and improved understanding of risk. Maximizing benefits while minimizing the harms of screening requires moving from a "1-size-fits-all" guideline paradigm to more personalized strategies. A refined conceptual model for breast cancer screening is needed to align women's risks and preferences with screening regimens. A conceptual model of personalized breast cancer screening is presented herein that emphasizes key domains and transitions throughout the screening process, as well as multilevel perspectives. The key domains of screening awareness, detection, diagnosis, and treatment and survivorship are conceptualized to function at the level of the patient, provider, facility, health care system, and population/policy arena. Personalized breast cancer screening can be assessed across these domains with both process and outcome measures. Identifying, evaluating, and monitoring process measures in screening is a focus of a National Cancer Institute initiative entitled PROSPR (Population-based Research Optimizing Screening through Personalized Regimens), which will provide generalizable evidence for a risk-based model of breast cancer screening, The model presented builds on prior breast cancer screening models and may serve to identify new measures to optimize benefits-to-harms tradeoffs in population-based screening, which is a timely goal in the era of health care reform. © 2014 American Cancer Society.

  1. Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions.

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian

    2016-01-12

    A benchmark set of 11 small radicals is set up to assess the performance of time-dependent density functional theory (TD-DFT) for the excited states of open-shell systems. Both the unrestricted (U-TD-DFT) and spin-adapted (X-TD-DFT) formulations of TD-DFT are considered. For comparison, the well-established EOM-CCSD (equation-of-motion coupled-cluster with singles and doubles) is also used. In total, 111 low-lying singly excited doublet states are accessed by all the three approaches. Taking the MRCISD+Q (multireference configuration interaction with singles and doubles plus the Davidson correction) results as the benchmark, it is found that both U-TD-DFT and EOM-CCSD perform well for those states dominated by singlet-coupled single excitations (SCSE) from closed-shell to open-shell, open-shell to vacant-shell, or closed-shell to vacant-shell orbitals. However, for those states dominated by triplet-coupled single excitations (TCSE) from closed-shell to vacant-shell orbitals, both U-TD-DFT and EOM-CCSD fail miserably due to severe spin contaminations. In contrast, X-TD-DFT provides balanced descriptions of both SCSE and TCSE. As far as the functional dependence is concerned, it is found that, when the Hartree-Fock ground state does not suffer from the instability problem, both global hybrid (GH) and range-separated hybrid (RSH) functionals perform grossly better than pure density functionals, especially for Rydberg and charge-transfer excitations. However, if the Hartree-Fock ground state is instable or nearly instable, GH and RSH tend to underestimate severely the excitation energies. The SAOP (statistically averaging of model orbital potentials) performs more uniformly than any other density functionals, although it generally overestimates the excitation energies of valence excitations. Not surprisingly, both EOM-CCSD and adiabatic TD-DFT are incapable of describing excited states with substantial double excitation characters.

  2. A projection-free method for representing plane-wave DFT results in an atom-centered basis

    International Nuclear Information System (INIS)

    Dunnington, Benjamin D.; Schmidt, J. R.

    2015-01-01

    Plane wave density functional theory (DFT) is a powerful tool for gaining accurate, atomic level insight into bulk and surface structures. Yet, the delocalized nature of the plane wave basis set hinders the application of many powerful post-computation analysis approaches, many of which rely on localized atom-centered basis sets. Traditionally, this gap has been bridged via projection-based techniques from a plane wave to atom-centered basis. We instead propose an alternative projection-free approach utilizing direct calculation of matrix elements of the converged plane wave DFT Hamiltonian in an atom-centered basis. This projection-free approach yields a number of compelling advantages, including strict orthonormality of the resulting bands without artificial band mixing and access to the Hamiltonian matrix elements, while faithfully preserving the underlying DFT band structure. The resulting atomic orbital representation of the Kohn-Sham wavefunction and Hamiltonian provides a gateway to a wide variety of analysis approaches. We demonstrate the utility of the approach for a diverse set of chemical systems and example analysis approaches

  3. A Conceptually Simple Modeling Approach for Jason-1 Sea State Bias Correction Based on 3 Parameters Exclusively Derived from Altimetric Information

    Directory of Open Access Journals (Sweden)

    Nelson Pires

    2016-07-01

    Full Text Available A conceptually simple formulation is proposed for a new empirical sea state bias (SSB model using information retrieved entirely from altimetric data. Nonparametric regression techniques are used, based on penalized smoothing splines adjusted to each predictor and then combined by a Generalized Additive Model. In addition to the significant wave height (SWH and wind speed (U10, a mediator parameter designed by the mean wave period derived from radar altimetry, has proven to improve the model performance in explaining some of the SSB variability, especially in swell ocean regions with medium-high SWH and low U10. A collinear analysis of scaled sea level anomalies (SLA variance differences shows conformity between the proposed model and the established SSB models. The new formulation aims to be a fast, reliable and flexible SSB model, in line with the well-settled SSB corrections, depending exclusively on altimetric information. The suggested method is computationally efficient and capable of generating a stable model with a small training dataset, a useful feature for forthcoming missions.

  4. Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity.

    Science.gov (United States)

    Domingo, Luis R; Ríos-Gutiérrez, Mar; Pérez, Patricia

    2016-06-09

    Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature. Herein, global quantities like the electronic chemical potential μ, the electrophilicity ω and the nucleophilicity N indices, and local condensed indices like the electrophilic P k + and nucleophilic P k - Parr functions, as the most relevant indices for the study of organic reactivity, are discussed.

  5. Conceptualizations of Professional Competencies in School Health Promotion

    Science.gov (United States)

    Carlsson, Monica

    2016-01-01

    Purpose: The purpose of the paper is to contribute to the conceptualization and discussion of professional competencies needed for supporting the development of the whole-school approach in school health promotion (SHP). Design/methodology/approach: The paper is based on a conceptual synthesis of literature, guided by a theoretical perspective on…

  6. A Conceptual Mirror

    DEFF Research Database (Denmark)

    Badie, Farshad

    2017-01-01

    The multilevel interactions between a mentor and her/his learner could exchange various conceptions between them that are supported by their own conceptualisations. Producing the own realisation of a world and developing it in the context of interactions could be said to be the most valuable prod...... will analyse the logical dependencies between learner and men- tor and will check their reflectional symmetrical relationship in a conceptual mirror. The conceptual mirror is a phenomenon that represents the meeting point of the mentor’s and the learner’s conceptual knowledge....

  7. Conceptual design of tetraazaporphyrin- and subtetraazaporphyrin-based functional nanocarbon materials: electronic structures, topologies, optical properties, and methane storage capacities.

    Science.gov (United States)

    Belosludov, Rodion V; Rhoda, Hannah M; Zhdanov, Ravil K; Belosludov, Vladimir R; Kawazoe, Yoshiyuki; Nemykin, Victor N

    2016-05-11

    A large variety of conceptual three- and fourfold tetraazaporphyrin- and subtetraazaporphyrin-based functional 3D nanocage and nanobarrel structures have been proposed on the basis of in silico design. The designed structures differ in their sizes, topology, porosity, and conjugation properties. The stability of nanocages of Oh symmetry and nanobarrels of D4h symmetry was revealed on the basis of DFT and MD calculations, whereas their optical properties were assessed using a TDDFT approach and a long-range corrected LC-wPBE exchange-correlation functional. It was shown that the electronic structures and vertical excitation energies of the functional nanocage and nanobarrel structures could be easily tuned via their size, topology, and the presence of bridging sp(3) carbon atoms. TDDFT calculations suggest significantly lower excitation energies in fully conjugated nanocages and nanobarrels compared with systems with bridging sp(3) carbon fragments. Based on DFT and TDDFT calculations, the optical properties of the new materials can rival those of known quantum dots and are superior to those of monomeric phthalocyanines and their analogues. The methane gas adsorption properties of the new nanostructures and nanotubes generated by conversion from nanobarrels were studied using an MD simulation approach. The ability to store large quantities of methane (106-216 cm(3) (STP) cm(-3)) was observed in all cases with several compounds being close to or exceeding the DOE target of 180 cm(3) (STP) cm(-3) for material-based methane storage at a pressure of 3.5 MPa and room temperature.

  8. ADOxx Modelling Method Conceptualization Environment

    Directory of Open Access Journals (Sweden)

    Nesat Efendioglu

    2017-04-01

    Full Text Available The importance of Modelling Methods Engineering is equally rising with the importance of domain specific languages (DSL and individual modelling approaches. In order to capture the relevant semantic primitives for a particular domain, it is necessary to involve both, (a domain experts, who identify relevant concepts as well as (b method engineers who compose a valid and applicable modelling approach. This process consists of a conceptual design of formal or semi-formal of modelling method as well as a reliable, migratable, maintainable and user friendly software development of the resulting modelling tool. Modelling Method Engineering cycle is often under-estimated as both the conceptual architecture requires formal verification and the tool implementation requires practical usability, hence we propose a guideline and corresponding tools to support actors with different background along this complex engineering process. Based on practical experience in business, more than twenty research projects within the EU frame programmes and a number of bilateral research initiatives, this paper introduces the phases, corresponding a toolbox and lessons learned with the aim to support the engineering of a modelling method. ”The proposed approach is illustrated and validated within use cases from three different EU-funded research projects in the fields of (1 Industry 4.0, (2 e-learning and (3 cloud computing. The paper discusses the approach, the evaluation results and derived outlooks.

  9. Computing sextic centrifugal distortion constants by DFT: A benchmark analysis on halogenated compounds

    Science.gov (United States)

    Pietropolli Charmet, Andrea; Stoppa, Paolo; Tasinato, Nicola; Giorgianni, Santi

    2017-05-01

    This work presents a benchmark study on the calculation of the sextic centrifugal distortion constants employing cubic force fields computed by means of density functional theory (DFT). For a set of semi-rigid halogenated organic compounds several functionals (B2PLYP, B3LYP, B3PW91, M06, M06-2X, O3LYP, X3LYP, ωB97XD, CAM-B3LYP, LC-ωPBE, PBE0, B97-1 and B97-D) were used for computing the sextic centrifugal distortion constants. The effects related to the size of basis sets and the performances of hybrid approaches, where the harmonic data obtained at higher level of electronic correlation are coupled with cubic force constants yielded by DFT functionals, are presented and discussed. The predicted values were compared to both the available data published in the literature and those obtained by calculations carried out at increasing level of electronic correlation: Hartree-Fock Self Consistent Field (HF-SCF), second order Møller-Plesset perturbation theory (MP2), and coupled-cluster single and double (CCSD) level of theory. Different hybrid approaches, having the cubic force field computed at DFT level of theory coupled to harmonic data computed at increasing level of electronic correlation (up to CCSD level of theory augmented by a perturbational estimate of the effects of connected triple excitations, CCSD(T)) were considered. The obtained results demonstrate that they can represent reliable and computationally affordable methods to predict sextic centrifugal terms with an accuracy almost comparable to that yielded by the more expensive anharmonic force fields fully computed at MP2 and CCSD levels of theory. In view of their reduced computational cost, these hybrid approaches pave the route to the study of more complex systems.

  10. Conformational, vibrational, NMR and DFT studies of N-methylacetanilide.

    Science.gov (United States)

    Arjunan, V; Santhanam, R; Rani, T; Rosi, H; Mohan, S

    2013-03-01

    A detailed conformational, vibrational, NMR and DFT studies of N-methylacetanilide have been carried out. In DFT, B3LYP method have been used with 6-31G(**), 6-311++G(**) and cc-pVTZ basis sets. The vibrational frequencies were calculated resulting in IR and Raman frequencies together with intensities and Raman depolarisation ratios. The dipole moment derivatives were computed analytically. Owing to the complexity of the molecule, the potential energy distributions of the vibrational modes of the compound are also calculated. Isoelectronic molecular electrostatic potential surface (MEP) and electron density surface were examined. (1)H and (13)C NMR isotropic chemical shifts were calculated and the assignments made are compared with the experimental values. The energies of important MO's of the compound were also determined from TD-DFT method. Copyright © 2012 Elsevier B.V. All rights reserved.

  11. A obesidade como objeto complexo: uma abordagem filosófico-conceitual Obesity as a complex object: a philosophical and conceptual approach

    Directory of Open Access Journals (Sweden)

    Maria Cláudia Carvalho

    2004-12-01

    Full Text Available O artigo examina a construção de conceitos na área da saúde e sua utilização como um instrumento metodológico na dissolução de dicotomias limitantes como a de corpo/mente. O trabalho parte de uma perspectiva da filosofia em busca de uma aproximação com a realidade complexa da saúde coletiva, aplicada à problemática da obesidade. Discute a superação de oposições como a do "comer porque quero e não comer porque engorda" numa compreensão ética dos conflitos alimentares e agravos nutricionais, de modo a articular teoria e prática na contemporaneidade. Foram elaboradas, como exercício de conceituação, duas definições de obesidade. Uma levando em conta a capacidade singular de as pessoas estarem ativas e potentes na vida, e outra considerando os padrões atuais de normalidade para os corpos. Concluímos descrevendo algumas possibilidades de utilização desse recurso na área de alimentação e saúde de forma que o ser humano não seja reduzido a uma metade, seja ela corpo ou alma, mas que seja compreendido em sua integralidade.This article looks into the construction of concepts in the health area and their use as a methodological instrument in the dissolution of limiting dichotomies such as the one between body and mind. This work starts from a philosophical perspective, in the attempt to look closer into the complex reality of collective health, applied to the problems related to obesity. We discuss how to overcome opposing issues such as "to eat because I want and not to eat because it makes me fat", understanding the eating conflicts and the nutritional aggravations from an ethical point-of-view, so as to bring together theory and practice within contemporaneity. To exercise this conceptualization, we have formulated two definitions of obesity: first, taking into account the singular capacity of each individual to be active and powerful in life; second, considering the current standards of normality for the human

  12. The Effects of an Argument-Based Inquiry Approach on Improving Critical Thinking and the Conceptual Understanding of Optics among Pre-Service Science Teachers

    Science.gov (United States)

    Memis, Esra Kabatas

    2016-01-01

    The aim of this study was to investigate the effect of the university-level application of an Argument-Based Inquiry Approach, as compared to the traditional laboratory teaching method, on the ability of students to learn about optics and to demonstrate critical thinking. In this quasi-experimental study, pretest-posttest scores and CCDTI were…

  13. Implementation of 5E Inquiry Incorporated with Analogy Learning Approach to Enhance Conceptual Understanding of Chemical Reaction Rate for Grade 11 Students

    Science.gov (United States)

    Supasorn, Saksri; Promarak, Vinich

    2015-01-01

    The main purpose of this study was to enhance student understanding of the scientific concepts of chemical reaction rate. Forty-four grade 11 students were the target group. The treatment tools were seven learning plans of 5E inquiry incorporated with an analogy learning approach during 15 hours of class time. In each learning plan, the students…

  14. Development of Computer Play Pedagogy Intervention for Children with Low Conceptual Understanding in Basic Mathematics Operation Using the Dyscalculia Feature Approach

    Science.gov (United States)

    Mohd Syah, Nor Elleeiana; Hamzaid, Nur Azah; Murphy, Belinda Pingguan; Lim, Einly

    2016-01-01

    This study describes the development of a basic computer-based play pedagogy intervention using a dyscalculia-remedy-oriented approach such as repetition and number orientation manipulation, and the investigation of its effect on children displaying dyscalculia characteristics. This computer play was evaluated in a group of 50 seven-year-old…

  15. Implementation of DFT application on ternary optical computer

    Science.gov (United States)

    Junjie, Peng; Youyi, Fu; Xiaofeng, Zhang; Shuai, Kong; Xinyu, Wei

    2018-03-01

    As its characteristics of huge number of data bits and low energy consumption, optical computing may be used in the applications such as DFT etc. which needs a lot of computation and can be implemented in parallel. According to this, DFT implementation methods in full parallel as well as in partial parallel are presented. Based on resources ternary optical computer (TOC), extensive experiments were carried out. Experimental results show that the proposed schemes are correct and feasible. They provide a foundation for further exploration of the applications on TOC that needs a large amount calculation and can be processed in parallel.

  16. A conceptual framework of integrity

    Directory of Open Access Journals (Sweden)

    Antoni Barnard

    2008-10-01

    Full Text Available This article reports on the fndings of a qualitative study in which the construction of integrity of some business leaders was explored. Data were gathered through ten in-depth interviews with six South African business leaders commended to be champions of integrity. A grounded-theory approach to the data analysis elicited fve themes. These themes and their interrelatedness are discussed in this article and a conceptual framework of integrity is proposed. Integrity is conceptualised as a multifaceted and dynamic construct based on a moral foundation and inner drive that is managed by cognitive and affective processes manifesting various integrity-related behaviours.

  17. Conceptualizing violence for health and medical geography.

    Science.gov (United States)

    DeVerteuil, Geoffrey

    2015-05-01

    Despite the fact that violence is a major threat to public health, the term itself is rarely considered as a phenomenon unto itself, and rarely figures explicitly in work by health and medical geographers. In response, I propose a definitionally and conceptually more robust approach to violence using a tripartite frame (interpersonal violence, structural violence, mass intentional violence) and suggest critical interventions through which to apply this more explicit and conceptually more robust approach: violence and embodiment via substance abuse in health geography, and structural violence via mental illness in medical geography. Copyright © 2015 Elsevier Ltd. All rights reserved.

  18. DFT and TD-DFT computation of charge transfer complex between o-phenylenediamine and 3,5-dinitrosalicylic acid

    International Nuclear Information System (INIS)

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

    2016-01-01

    DFT and TD-DFT studies of o-phenylenediamine (PDA), 3,5-dinitrosalicylic acid (DNSA) and their charge transfer complex have been carried out at B3LYP/6-311G(d,p) level of theory. Molecular geometry and various other molecular properties like natural atomic charges, ionization potential, electron affinity, band gap, natural bond orbital (NBO) and frontier molecular analysis have been presented at same level of theory. Frontier molecular orbital and natural bond orbital analysis show the charge delocalization from PDA to DNSA.

  19. Role of connected mobility concept for twenty-first-century cities—Trial approach for conceptualization of connected mobility through case studies

    Directory of Open Access Journals (Sweden)

    Fumihiko Nakamura

    2014-07-01

    The author defined the idea of “mobility design” in the scope of urban transportation and explored the concept of connected mobility through case studies that the author has been involved in or researched. Although many important connections in and approaches to urban transportation have come to light, the process of actually working on such projects has uncovered many issues to address such as sharing and social capital. The ability to design mobility as a connected entity and pursue our research topics from that perspective will be vital to overcoming the issues highlighted above and helping the concept of connected mobility flourish.

  20. An efficient ab initio DFT and PCM assessment of the potentiometric selectivity of a salophen type Schiff base.

    Science.gov (United States)

    Demir, Serkan; Yilmaz, Hakan; Dilimulati, Maowulidan; Andaç, Müberra

    2014-06-01

    As a neutral carrier component for the preparation of a potentiometric membrane sensor, the affinity and selectivity of the salophen type Schiff base ligand obtained by 1:2 condensation of 2.3-diaminopyridine with salicylaldehyde toward a series of common cations has been fully examined by DFT/B3LYP and integral equation formalism polarizable continum model (IEF-PCM or only given with PCM as default input in the computations) in combination with the experimental data. Both the potentiometric measurements and DFT calculations have exhibited that the ionophore shows appreciable selectivity for Cu(2+) ion over other cations. Four different approaches where the last three are the modified version of each other have been evaluated and compared with potentiometric data. Based upon the results of comparison among the approaches suggested to verify the selective behavior of ionophore toward Cu(2+), PCM implemented approach having a whole computational groundwork has given well-matched results with the observed data and with the method augmented with experimental hydration energies. The foremost interferences were detected by determining potentiometric selectivity coefficients for each metal ion relative to Cu(2+) and compared to the results obtained by the DFT calculations.

  1. DFT reactivity indices in confined many-electron atoms + ∫

    Indian Academy of Sciences (India)

    Unknown

    Functional Theory (DFT) based global descriptors of chemical reactivity for atoms .... interesting due to its utility as a model in the wide variety of applications ... hydrogen atom at Rc = 2⋅0 au is expected to correspond to the energy value of ...

  2. CHANNEL ESTIMATION FOR ZT DFT-s-OFDM

    DEFF Research Database (Denmark)

    2018-01-01

    A signal modulated according to zero-tail discrete Fourier transform spread orthogonal frequency division multiplexing (ZT DFT-s-OFDM) is received over a channel. The signal is down-sampled into a first sequence comprising N samples, N corresponding to the number of used subcarriers. The first Nh...

  3. DFT computations of the lattice constant, stable atomic structure and ...

    African Journals Online (AJOL)

    This paper presents the most stable atomic structure and lattice constant of Fullerenes (C60). FHI-aims DFT code was used to predict the stable structure and the computational lattice constant of C60. These were compared with known experimental structures and lattice constants of C60. The results obtained showed that ...

  4. The Conceptual Framework of Strategic Management Accounting

    Directory of Open Access Journals (Sweden)

    Iershova Natalia Yu.

    2017-03-01

    Full Text Available The aim of the article is to elaborate a conceptual framework for strategic management accounting. By analyzing, systematizing and generalizing the structural and characteristic approaches of many scientists, the content of the concept “strategic management accounting” is defined; the identification of system-forming elements of the conceptual framework of strategic management accounting is presented. Based on the results of the research, the conceptual framework of strategic management accounting revealing the economic mechanism of its functioning is elaborated; scientific approaches that ensure its development as a holistic system and empirical science are defined; the methodology determining the organizational and methodological possibilities of its practical building at enterprises is improved. Prospects for further research in this area are the elaboration of a modern concept of strategic management accounting aimed at information-anticipating reflection of the events sequence and support of feedbacks based on proactive information support for strategic management.

  5. Bootstrapping: Una teoría explicativa del cambio conceptual Bootstrapping: A theory for conceptual change

    Directory of Open Access Journals (Sweden)

    José Antonio Castorina

    2005-12-01

    Full Text Available El presente artículo expone la teoría explicativa propuesta por Carey para el cambio conceptual. Primeramente, se plantea la cuestión de la reorganización conceptual en la psicología cognitiva y la posición de Carey. En segundo lugar, se ponen de relieve las condiciones epistémica que deben cumplir las "teorías" infantiles para que la reestructuración conceptual sea posible, así como los modos que adopta esta última. En tercer lugar, se muestran los resultados de investigaciones que verifican el cambio conceptual entre teorías infantiles de biología intuitiva. En cuarto lugar, se plantean las dificultades de otras teorías del cambio conceptual, para luego formular los rasgos del mecanismo alternativo de bootstrapping y su pertinencia para interpretrar los datos de las indagaciones mencionadas. Finalmente, se evalúan la originalidad de la teoría del bootstrpping en el escenario de los debates contemporáneos. Muy especialmente, se esboza una posible aproximación con las tesis dialécticas de Piaget.This paper examines the Carey's theory of conceptual change. First, it describes the conceptual reorganization in cognitive psychology and the author position. Second, the epistemic conditions that children "theories" should fulfil to make conceptual restructuring possible, as well as the ways adopted by the latter, are analyzed. In third place, findings of researches testing the conceptual change among biology intuitive children theories are explained. Subsequently, it discusses the difficulties other theories of conceptual change present, in order to state features of bootstrapping as an alternative mechanism and its relevance for the interpretation of abovementioned researches results. Finally, it evaluates the originality of "bootstrapping" theory in the scene of contemporary debates. It particularly outlines a possible approach to Piaget's dialectic theses.

  6. Subs��dios para uma leitura desenvolvimental do processo de envelhecimento Conceptualizing a developmental approach of the process of aging

    Directory of Open Access Journals (Sweden)

    António M. Fonseca

    2007-01-01

    Full Text Available Apresenta-se um conjunto de perspectivas teóricas que encaram o desenvolvimento psicológico como uma sucessão coerente de mudanças sistemáticas e organizadas ao nível do funcionamento e do comportamento individuais, implicando uma adaptação constante dos indivíduos face a transformações ocorridas a nível interno e externo. Inspiradas por uma compreensão contextualista do desenvolvimento, comparam-se os principais aspectos de quatro teorias que procuram explicar o modo como o desenvolvimento se faz no decurso da vida humana: abordagem ecológica, contextualismo desenvolvimental, teoria da acção e do controle, perspectiva desenvolvimental do ciclo de vida. Algumas implicações dos aspectos comuns a estas teorias são finalmente concretizadas em termos do estudo do processo de envelhecimento, salientando a importância cada vez maior de que se reveste o estudo das diferenças inter-individuais em tal processo a partir da análise de percursos individuais de desenvolvimento.Some theoretical approaches that look into human development as a coherent movement of systematic and organized changes in individual functioning and behavior are presented. These changes will demand a constant individual adaptation coping with transformations occurring in internal and external levels. Inspired by a contextualist paradigm of human development, the main aspects of four theories that try to explain the way how development occurs throughout human life are compared: ecological approach, developmental contextualism, theory of action and control, life-span developmental perspective. Some implications of common features of these theories are applied in what concerns the study of the process of aging, focusing the growing importance of the study of inter-individual differences in such process from the analysis of individual developmental pathways.

  7. Conceptualizing operations strategy processes

    DEFF Research Database (Denmark)

    Rytter, Niels Gorm; Boer, Harry; Koch, Christian

    2007-01-01

    Purpose - The purpose of this paper is to present insights into operations strategy (OS) in practice. It outlines a conceptualization and model of OS processes and, based on findings from an in-depth and longitudinal case study, contributes to further development of extant OS models and methods......; taking place in five dimensions of change - technical-rational, cultural, political, project management, and facilitation; and typically unfolding as a sequential and parallel, ordered and disordered, planned and emergent as well as top-down and bottom-up process. The proposed OS conceptualization...

  8. Conceptualizing Pharmaceutical Plants

    DEFF Research Database (Denmark)

    Larsen, Bent Dalgaard; Jensen, Klaes Ladeby; Gjøl, Mikkel

    2006-01-01

    In the conceptual design phase of pharmaceutical plants as much as 80%-90% of the total cost of a project is committed. It is therefore essential that the chosen concept is viable. In this design process configuration and 3D models can help validate the decisions made. Designing 3D models...... is a complex task and requires skilled users. We demonstrate that a simple 2D/3D configuration tool can support conceptualizing of pharmaceutical plants. Present paper reports on preliminary results from a full scale implementation project at a Danish engineering company....

  9. Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand

    Science.gov (United States)

    Naseem, Saira; Khalid, Muhammad; Tahir, Muhammad Nawaz; Halim, Mohammad A.; Braga, Ataualpa A. C.; Naseer, Muhammad Moazzam; Shafiq, Zahid

    2017-09-01

    Herein, we present the synthesis of novel xanthene-based hydrazone (1). The chemical structure of 1 was resolved using spectroscopic techniques such as NMR, FT-IR, UV-VIS and X-ray crystallographic approaches. X-ray diffraction analysis shows that the compound (1) crystallizes in triclinic crystal lattice with the Pbar1 space group and diffused to form multi-layered structure due to non-covalent interactions such as intramolecular hydrogen bonding (H.B). In addition to experimental investigation, density functional theory (DFT) calculation with M06-2X/6-31G(d,p) and B3LYP/6-31G(d,p) level of theories was performed on compound (1) to obtain optimized geometry, spectroscopic and electronic properties. DFT optimized geometry shows good agreement with the experimental XRD structure. The hyper conjugative interactions and hydrogen bonding network are responsible for the stability of compound (1) as revealed by natural bond orbital (NBO) calculation. Moreover, hydrogen bonding network in the dimer is confirmed by FT-IR and thermodynamic studies showing excellent agreement with XRD and NBO findings. TD-DFT/UV-VIS analysis provides insight that maximum excitation is found in 1 which shows good agreement with experimental UV-VIS result. The global reactivity parameters are calculated using the energies of frontier molecular orbitals also disclosed that the compound is more stable might be due to hydrogen bonding network. Experimental and molecular docking studies indicated that this compound has anti-bacterial and anti-diabetic properties. The binding affinity of this compound against the multidrug efflux pump subunit AcrB OS=Escherichia coli (strain K12) and Human Pancreatic Alpha-Amylase is -9.2 and -10.00 kcal/mol which are higher than the control drugs. Pi-Pi, Pi-anaion, amide-pi and pi-alkyl bonds play key role in drug-protein complexes.

  10. LWST Phase I Project Conceptual Design Study: Evaluation of Design and Construction Approaches for Economical Hybrid Steel/Concrete Wind Turbine Towers; June 28, 2002 -- July 31, 2004

    Energy Technology Data Exchange (ETDEWEB)

    LaNier, M. W.

    2005-01-01

    The United States Department of Energy (DOE) Wind Energy Research Program has begun a new effort to partner with U.S. industry to develop wind technology that will allow wind systems to compete in regions of low wind speed. The Class 4 and 5 sites targeted by this effort have annual average wind speeds of 5.8 m/s (13 mph), measured at 10 m (33 ft) height. Such sites are abundant in the United States and would increase the land area available for wind energy production twenty-fold. The new program is targeting a levelized cost of energy of 3 cents/kWh at these sites by 2010. A three-element approach has been initiated. These efforts are concept design, component development, and system development. This work builds on previous activities under the WindPACT program and the Next Generation Turbine program. If successful, DOE estimates that his new technology could result in 35 to 45 gigawatts of additional wind capacity being installed by 2020.

  11. An expanded conceptual framework for solution-focused management of chemical pollution in European waters

    NARCIS (Netherlands)

    Munthe, John; Brorström-Lundén, Eva; Rahmberg, Magnus; Posthuma, Leo; Altenburger, Rolf; Brack, Werner; Bunke, Dirk; Engelen, Guy; Gawlik, Bernd Manfred; van Gils, Jos; Herráez, David López; Rydberg, Tomas; Slobodnik, Jaroslav; van Wezel, Annemarie

    2017-01-01

    Background: This paper describes a conceptual framework for solutions-focused management of chemical contaminants built on novel and systematic approaches for identifying, quantifying and reducing risks of these substances. Methods: The conceptual framework was developed in interaction with

  12. Modular Stellarator Reactor conceptual design study

    International Nuclear Information System (INIS)

    Miller, R.L.; Bathke, C.G.

    1983-01-01

    A conceptual design study of the Modular Stellarator Reactor is summarized. The physics basis of the approach is elucidated with emphasis on magnetics performance optimization. Key engineering features of the fusion power core are described. Comparisons with an analogous continuous-helical-coil (torsatron) system are made as the basis of a technical and economic assessment

  13. Modular stellarator reactor conceptual design study

    International Nuclear Information System (INIS)

    Miller, R.L.; Krakowski, R.A.; Bathke, C.G.

    1983-01-01

    A conceptual design study of the Modular Stellarator Reactor is summarized. The physics basis of the approach is elucidated with emphasis on magnetics performance optimization. Key engineering features of the fusion power core are described. Comparisons with an analogous continuous-helical-coil (torsatron) system are made as the basis of a technical and economic assessment

  14. Conceptual, experimental and computational approaches to support performance assessment of hydrology and chemical transport at Yucca Mountain; Yucca Mountain Site Characterization Project

    Energy Technology Data Exchange (ETDEWEB)

    Narasimhan, T.N.; Wang, J.S.Y. [Lawrence Berkeley Lab., CA (United States)

    1992-07-01

    The authors of this report have been participating in the Sandia National Laboratory`s hydrologic performance assessment of the Yucca Mountain, Nevada, since 1983. The scope of this work is restricted to the unsaturated zone at Yucca Mountain and to technical questions about hydrology and chemical transport. The issues defined here are not to be confused with the elaborate hierarchy of issues that forms the framework of the US Department of Energy plans for characterizing the site (DOE, 1989). The overall task of hydrologic performance assessment involves issues related to hydrology, geochemistry, and energy transport in a highly heterogeneous natural geologic system which will be perturbed in a major way by the disposal activity. Therefore, a rational evaluation of the performance assessment issues must be based on an integrated appreciation of the aforesaid interacting processes. Accordingly, a hierarchical approach is taken in this report, proceeding from the statement of the broad features of the site that make it the site for intensive studies and the rationale for disposal strategy, through the statement of the fundamental questions that need to be answered, to the identification of the issues that need resolution. Having identified the questions and issues, the report then outlines the tasks to be undertaken to resolve the issues. The report consists essentially of two parts. The first part deals with the definition of issues summarized above. The second part summarizes the findings of the authors between 1983 and 1989 under the activities of the former Nevada Nuclear Waste Storage Investigations (NNWSI) and the current YMP.

  15. When is typography conceptual?

    DEFF Research Database (Denmark)

    Ejlers, Steen

    2013-01-01

    A conceptual artwork is not necessarily constituted by exceptional practical skill, sublime execution or whatever might otherwise regularly characterize “fine art”. Instead, the effort is seated in the preparatory process of thought – or as Sol Lewitt once put it: “The idea becomes a machine that...

  16. MACROPRUDENTIAL POLICY: CONCEPTUAL POSITIONS

    OpenAIRE

    Radu CUHAL; Ludmila STARIŢÎNA; Nicolae BASISTÎI

    2013-01-01

    The article explains the conceptual principles of macroprudential policy, its main objectives and instruments. The classification of macroprudential policy tools of the Committee on the Global Financial System is defined. The comparative characteristics of macro-prudential policy in the Western developed countries are also examined.

  17. Macroprudential policy: conceptual positions

    OpenAIRE

    Stariţîna Ludmila; Cuhal Radu

    2013-01-01

    The article explains the conceptual principles of macroprudential policy, its main objectives and instruments. The classification of macroprudential policy tools of the Committee on the Global Financial System is defined. The comparative characteristics of macro-prudential policy in the Western developed countries are also examined.

  18. ITER conceptual design report

    International Nuclear Information System (INIS)

    1991-01-01

    Results of the International Thermonuclear Experimental Reactor (ITER) Conceptual Design Activity (CDA) are reported. This report covers the Terms of Reference for the project: defining the technical specifications, defining future research needs, define site requirements, and carrying out a coordinated research effort coincident with the CDA. Refs, figs and tabs

  19. Conceptualization and Appropriation

    DEFF Research Database (Denmark)

    Bossen, Claus; Dalsgård, Peter

    2005-01-01

    parasitic system. First, we argue that the failure of the management's system is caused by the concept of knowledge upon which the system was built. Hence, design of computer systems is as much a question of critical conceptual understanding of its application domain as a question of doing ethnography...

  20. SLC ir conceptual design

    International Nuclear Information System (INIS)

    Keller, L.P.

    1982-01-01

    Work on a one interaction-region, push-pull conceptual design for the SLC is described. The concept which has received the most attention is described. It is a below-ground hall - a 15 m deep rectangular pit covered by a surface building which houses counting rooms, power supplies, cryogenics and other auxiliary equipment

  1. What is Conceptualism?

    DEFF Research Database (Denmark)

    Jensen, Boris Brorman

    2017-01-01

    diversity shows an apparent devotion to a free and experimental practice, cutting across regional differences and stylistic modes. Every new project seems to conceptually reinvent the architectural language, responding to specific programmatic and contextual conditions. “The term concep­tualism, as applied...

  2. Teaching conceptual design

    NARCIS (Netherlands)

    Ferreira, J.; Christiaans, H.H.C.M.

    2012-01-01

    This paper presents the first observational study of an ongoing research project. The research focuses on ‘teaching conceptual design’ and on the investigation of new teaching methods and strategies. Presently, in the commonly established educational setting, students practice the role of designing

  3. ITER conceptual design

    International Nuclear Information System (INIS)

    Tomabechi, K.; Gilleland, J.R.; Sokolov, Yu.A.; Toschi, R.

    1991-01-01

    The Conceptual Design Activities of the International Thermonuclear Experimental Reactor (ITER) were carried out jointly by the European Community, Japan, the Soviet Union and the United States of America, under the auspices of the International Atomic Energy Agency. The European Community provided the site for joint work sessions at the Max-Planck-Institut fuer Plasmaphysik in Garching, Germany. The Conceptual Design Activities began in the spring of 1988 and ended in December 1990. The objectives of the activities were to develop the design of ITER, to perform a safety and environmental analysis, to define the site requirements as well as the future research and development needs, to estimate the cost and manpower, and to prepare a schedule for detailed engineering design, construction and operation. On the basis of the investigation and analysis performed, a concept of ITER was developed which incorporated maximum flexibility of the performance of the device and allowed a variety of operating scenarios to be adopted. The heart of the machine is a tokamak having a plasma major radius of 6 m, a plasma minor radius of 2.15 m, a nominal plasma current of 22 MA and a nominal fusion power of 1 GW. The conceptual design can meet the technical objectives of the ITER programme. Because of the success of the Conceptual Design Activities, the Parties are now considering the implementation of the next phase, called the Engineering Design Activities. (author). Refs, figs and tabs

  4. Inclusion: Conceptualization and measurement

    NARCIS (Netherlands)

    Jansen, W.S.; Otten, S.; Van der Zee, K.I.; Jans, L.

    2014-01-01

    n the present research, we introduced a conceptual framework of inclusion and subsequently used this as a starting point to develop and validate a scale to measure perceptions of inclusion. Departing from existing work on inclusion and complementing this with theoretical insights from optimal

  5. Inclusion : Conceptualization and measurement

    NARCIS (Netherlands)

    Jansen, Wiebren S.; Otten, Sabine; van der Zee, Karen I.; Jans, Lise

    In the present research, we introduced a conceptual framework of inclusion and subsequently used this as a starting point to develop and validate a scale to measure perceptions of inclusion. Departing from existing work on inclusion and complementing this with theoretical insights from optimal

  6. Inclusion: Conceptualization and measurement

    NARCIS (Netherlands)

    Jansens, Wiebren S.; Otten, Sabine; van der Zee, Karen; Jans, Lise

    2014-01-01

    In the present research, we introduced a conceptual framework of inclusion and subsequently used this as a starting point to develop and validate a scale to measure perceptions of inclusion. Departing from existing work on inclusion and complementing this with theoretical insights from optimal

  7. Conceptualization of Light Refraction

    Science.gov (United States)

    Sokolowski, Andrzej

    2013-01-01

    There have been a number of papers dealing quantitatively with light refraction. Yet the conceptualization of the phenomenon that sets the foundation for a more rigorous math analysis is minimized. The purpose of this paper is to fill that gap. (Contains 3 figures.)

  8. Doxing: a conceptual analysis

    NARCIS (Netherlands)

    Douglas, David

    2016-01-01

    Doxing is the intentional public release onto the Internet of personal information about an individual by a third party, often with the intent to humiliate, threaten, intimidate, or punish the identified individual. In this paper I present a conceptual analysis of the practice of doxing and how it

  9. MFTF electron cyclotron resonance heating conceptual design study. Final report

    International Nuclear Information System (INIS)

    1979-01-01

    This report presents conceptual designs, discusses research and development requirements, and provides schedule requirements and rough order of magnitude cost estimates for the ECRH system. Requirements for the basic equipment needed to implement the ECRH power generators and distribute the power have been developed. Conceptual approaches to the development and fabrication of such a system have been generated

  10. Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study

    Science.gov (United States)

    Toda, Jordi; Fischer, Michael; Jorge, Miguel; Gomes, José R. B.

    2013-11-01

    Simultaneous adsorption of two water molecules on open metal sites of the HKUST-1 metal-organic framework (MOF), modeled with a Cu2(HCOO)4 cluster, was studied by means of density functional theory (DFT) and second-order Moller-Plesset (MP2) approaches together with correlation consistent basis sets. Experimental geometries and MP2 energetic data extrapolated to the complete basis set limit were used as benchmarks for testing the accuracy of several different exchange-correlation functionals in the correct description of the water-MOF interaction. M06-L and some LC-DFT methods arise as the most appropriate in terms of the quality of geometrical data, energetic data and computational resources needed.

  11. Using hydrological modelling for a preliminary assessment of under-catch of precipitation in some Alpine Catchments of Sierra Nevada (Spain). Sensitivity to different conceptual approaches and spatio-temporal scale

    Science.gov (United States)

    Jimeno-Saez, Patricia; Pulido-Velazquez, David; Pegalajar-Cuellar, Manuel; Collados-Lara, Antonio-Juan; Pardo-Iguzquiza, Eulogio

    2017-04-01

    Precipitation (P) measurements show important biases due to under-catch, especially in windy conditions. Gauges modify the wind fields, producing important under-catch in solid P. In this work we intent to perform a global assessment of the under-catch phenomenon in some alpine catchments of Sierra Nevada Mountain Range (Spain) by using different conceptual hydrological models. They are based on the available information about daily natural streamflow and daily fields of P and temperature (T) in each catchment. We want to analyse long time periods (more than 20 years at daily scale) in order to obtain conclusions taking into account the stochastic behaviour of the natural streamflow and P and T variables. The natural streamflowin each basin has been obtained from the streamflow measurements in the gauges by making some simple mathematical operations to eliminate the anthropic influences. The daily climatic fieldswere estimated with spatial resolution of 1kmx1km by applying geostatistic techniques using data coming from 119climatic gauges existing in the area.We have considered to model options: Monthly and yearly variogram to characterize the spatial data correlation. The Elevation has been considered as secondary variable for the estimation. The analysis of the experimental data showed a linear relationhip between mean T and elevation. Therefore, we decided to apply a kriging with linear external drift to estimate the P and T fields. The mean daily P data show a quadratic relationship with the elevation. Different hypothesis have been considered to approach these P fields by applying kriging with linear drift, with quadratic drift, and regression kriging. A cross-validation analysis showed that the best approximation to the data is obtained with the kriging with linear drift. The P and T fields obtained with this technique were employed to feed different hydrological models in which different conceptual approaches of the hydrological processes related with the

  12. A Conceptual Approach to Assimilating Remote Sensing Data to Improve Soil Moisture Profile Estimates in a Surface Flux/Hydrology Model. Part 1; Overview

    Science.gov (United States)

    Crosson, William L.; Laymon, Charles A.; Inguva, Ramarao; Schamschula, Marius; Caulfield, John

    1998-01-01

    ' soil moisture under such conditions and even more difficult to apply such a value. Because of the non-linear relationships between near-surface soil moisture and other variables of interest, such as surface energy fluxes and runoff, mean soil moisture has little applicability at such large scales. It is for these reasons that the use of remote sensing in conjunction with a hydrologic model appears to be of benefit in capturing the complete spatial and temporal structure of soil moisture. This paper is Part I of a four-part series describing a method for intermittently assimilating remotely-sensed soil moisture information to improve performance of a distributed land surface hydrology model. The method, summarized in section II, involves the following components, each of which is detailed in the indicated section of the paper or subsequent papers in this series: Forward radiative transfer model methods (section II and Part IV); Use of a Kalman filter to assimilate remotely-sensed soil moisture estimates with the model profile (section II and Part IV); Application of a soil hydrology model to capture the continuous evolution of the soil moisture profile within and below the root zone (section III); Statistical aggregation techniques (section IV and Part II); Disaggregation techniques using a neural network approach (section IV and Part III); and Maximum likelihood and Bayesian algorithms for inversely solving for the soil moisture profile in the upper few cm (Part IV).

  13. DFT: A Theory Full of Holes?

    Science.gov (United States)

    Pribram-Jones, Aurora; Gross, David A.; Burke, Kieron

    2015-04-01

    This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and nonempirical approaches. Many ideas are illustrated on the exchange energy and hole. Features unique to this article include how approximations can be systematically derived in a nonempirical fashion and a survey of warm dense matter.

  14. A polarizable embedding DFT study of one-photon absorption in fluorescent proteins

    DEFF Research Database (Denmark)

    Beerepoot, Maarten; Steindal, Arnfinn H.; Kongsted, Jacob

    2013-01-01

    mutants (BFP, eGFP, YFP and eCFP). The observed trends in excitation energies among the FPs are reproduced by our approach when performing calculations directly on the crystal structures or when using structures extracted from a molecular dynamics simulations. However, in the former case, QM/MM geometry......A theoretical study of the one-photon absorption of five fluorescent proteins (FPs) is presented. The absorption properties are calculated using a polarizable embedding approach combined with density functional theory (PE-DFT) on the wild-type green fluorescent protein (wtGFP) and several of its...... optimization of the chromophores within a frozen protein environment is needed in order to reproduce the experimental trends. Explicit account of polarization in the force field is not needed to yield the correct trend between the different FPs, but is necessary for reproducing the experimentally observed red...

  15. Effect of organic molecules on hydrolysis of peptide bond: A DFT study

    International Nuclear Information System (INIS)

    Makshakova, Olga; Ermakova, Elena

    2013-01-01

    Highlights: ► DFT study of the effects of small organic molecules on the hydrolysis reactions of peptide bonds. ► Organic molecules can activate nonenzymatic hydrolysis reaction. ► Influence of organic acids on activation energy barrier correlates with their electronegativity. - Abstract: The activation and inhibition effects of small organic molecules on peptide hydrolysis have been studied using a model compound dialanine and DFT approach. Solvent-assisted and non-assisted concerted mechanisms were analyzed. Several transition states for the systems: alanine dipeptide–water molecule in complexes with alcohol molecules, acetonitrile, dimethylsulfoxide, propionic, lactic and pyruvic acids and water molecules were localized. The formation of hydrogen bonds between dipeptide, reactive water molecule and molecules of solvents influences the activation energy barrier of the peptide bond hydrolytic reaction. Strong effect of organic acids on the activation energy barrier correlates with their electronegativity. Acetonitrile can act as an inhibitor of reaction. Mechanisms of regulation of the activation energy barrier are discussed in the terms of donor-acceptor interactions

  16. Benchmarking fully analytic DFT force fields for vibrational spectroscopy: A study on halogenated compounds

    Science.gov (United States)

    Pietropolli Charmet, Andrea; Cornaton, Yann

    2018-05-01

    This work presents an investigation of the theoretical predictions yielded by anharmonic force fields having the cubic and quartic force constants are computed analytically by means of density functional theory (DFT) using the recursive scheme developed by M. Ringholm et al. (J. Comput. Chem. 35 (2014) 622). Different functionals (namely B3LYP, PBE, PBE0 and PW86x) and basis sets were used for calculating the anharmonic vibrational spectra of two halomethanes. The benchmark analysis carried out demonstrates the reliability and overall good performances offered by hybrid approaches, where the harmonic data obtained at the coupled cluster with single and double excitations level of theory augmented by a perturbational estimate of the effects of connected triple excitations, CCSD(T), are combined with the fully analytic higher order force constants yielded by DFT functionals. These methods lead to reliable and computationally affordable calculations of anharmonic vibrational spectra with an accuracy comparable to that yielded by hybrid force fields having the anharmonic force fields computed at second order Møller-Plesset perturbation theory (MP2) level of theory using numerical differentiation but without the corresponding potential issues related to computational costs and numerical errors.

  17. Synthesis, spectroscopic and DFT studies of novel 4-(morpholinomethyl)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid

    Science.gov (United States)

    Devi, Poornima; Fatma, Shaheen; Bishnoi, Abha; Srivastava, Krishna; Shukla, Shraddha; Kumar, Roop

    2018-04-01

    A novel 4-(morpholinomethyl)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid has been synthesized and its structural elucidation has been done by UV, FT-IR, 1H and 13C NMR spectroscopy. All quantum chemical calculations were carried out at level of density functional theory (DFT) with B3LYP function using 6-31G (d, p) basis atomic set. AIM approach has been incorporated for the analysis of various intermolecular interactions. Polarizability and hyperpolarizabilities values have been calculated along with the exploration of nonlinear optical properties of the title compound. DFT computed total first static hyperpolarizability (β0 = 0.2747 × 10-30 esu) indicates that title molecule could be an area of interest as an attractive future NLO material. For the analysis of thermal behaviour of title molecule, thermodynamic properties such as heat capacity, entropy and enthalpy change at various temperatures have been calculated. The NBO computations were done for the correlation of possible transitions with the electronic transitions. Electrophilic and nucleophilic regions were identified with the help of MESP plot. Determination of energy gap has been done by using HOMO and LUMO energy values, along with the computation of electronegativity and electrophilicity indices.

  18. Conformational analysis of capsaicin using 13C, 15N MAS NMR, GIAO DFT and GA calculations

    Science.gov (United States)

    Siudem, Paweł; Paradowska, Katarzyna; Bukowicki, Jarosław

    2017-10-01

    Capsaicin produced by plants from genus Capsicum exerts multiple pharmacological effects and has found applications in food and pharmaceutical industry. The alkaloid was studied by a combined approach: solid-state NMR, GA conformational search and GIAO DFT methods. The 13C CPMAS NMR spectra were recorded using variable contact time and dipolar dephasing experiments. The results of cross-polarization (CP) kinetics, such as TCP values and long T1ρH (100-200 ms), indicated that the capsaicin molecule is fairly mobile, especially at the end of the aliphatic chain. The15N MAS NMR spectrum showed one narrow signal at -255 ppm. Genetic algorithm (GA) search with multi modal optimization was used to find low-energy conformations of capsaicin. Theoretical GIAO DFT calculations were performed using different basis sets to characterize five selected conformations. 13C CPMAS NMR was used as a validation method and the experimental chemical shifts were compared with those calculated for selected stable conformers. Conformational analysis suggests that the side chain can be bent or extended. A comparison of the experimental and the calculated chemical shifts indicates that solid capsaicin does not have the same structure as those established by PWXRD.

  19. Combined UMC- DFT prediction of electron-hole coupling in unit cells of pentacene crystals.

    Science.gov (United States)

    Leal, Luciano Almeida; de Souza Júnior, Rafael Timóteo; de Almeida Fonseca, Antonio Luciano; Ribeiro Junior, Luiz Antonio; Blawid, Stefan; da Silva Filho, Demetrio Antonio; da Cunha, Wiliam Ferreira

    2017-05-01

    Pentacene is an organic semiconductor that draws special attention from the scientific community due to the high mobility of its charge carriers. As electron-hole interactions are important aspects in the regard of such property, a computationally inexpensive method to predict the coupling between these quasi-particles is highly desired. In this work, we propose a hybrid methodology of combining Uncoupled Monte Carlo Simulations (UMC) and Density functional Theory (DFT) methodologies to obtain a good compromise between computational feasibility and accuracy. As a first step in considering a Pentacene crystal, we describe its unit cell: the Pentacene Dimer. Because many conformations can be encountered for the dimer and considering the complexity of the system, we make use of UMC in order to find the most probable structures and relative orientations for the Pentacene-Pentacene complex. Following, we carry out electronic structure calculations in the scope of DFT with the goal of describing the electron-hole coupling on the most probable configurations obtained by UMC. The comparison of our results with previously reported data on the literature suggests that the methodology is well suited for describing transfer integrals of organic semiconductors. The observed accuracy together with the smaller computational cost required by our approach allows us to conclude that such methodology might be an important tool towards the description of systems with higher complexity.

  20. Game innovation through conceptual blending

    DEFF Research Database (Denmark)

    Möring, Sebastian Martin

    In  this  paper  I  wish  to  apply implications of  the  Conceptual  Blending  Theory  to  computer  games.  I  will  analyze  chosen  examples  and  discuss  them  as  a  result  of  video  game  innovation  made  possible  through  "conceptual  blending."  Conceptual  blending  links  at  least.......,  Hell.  The  purpose  of  my  approach  is  not  so  much  to  validate  the  ideas  of  conceptual  blending  theory  through  another  field  of  examples  (computer  games)  but  to  name  and analyze characteristics of the mentioned games with the  help of a given method.......  integration  network  consisting  of  at  least  two  input  spaces,  a  generic  space  and  a  blended  space  as  well  as  its  governing  principles  consisting  of  composition,  completion,  and  elaboration.  With  the  help  of  these  instruments  I  analyze computer  games like  Tuper  Tario  Tros...

  1. DFT Study of dimers of dimethyl sulfoxide in gas phase

    Directory of Open Access Journals (Sweden)

    Reza Fazaeli

    2014-10-01

    Full Text Available Density functional (DFT calculations at M05-2x/aug-cc-pVDZ level were used to analyze the interactions between dimethyl sulfoxide (DMSO dimers. The structures obtained have been ana-lyzed with the Atoms in Molecules (AIMs and Natural Bond Orbital (NBO methodologies. Four minima were located on the potential energy surface of the dimers. Three types of interac-tions are observed, CH•••O, CH•••S hydrogen bonds and orthogonal interaction between the lone pair of the oxygen with the electron-deficient region of the sulfur atom. Stabilization energies of dimers including BSSE and ZPE are in the range 27–40 kJmol-1. The most stable conformers of dimers at DFT level is cyclic structure with antiparallel orientation of S=O groups pairing with three C–H∙∙∙O and a S∙∙∙O interactions.

  2. National Identity: Conceptual models, discourses and political change

    DEFF Research Database (Denmark)

    Harder, Peter

    2014-01-01

    of conceptual models or discourses. This is especially important in cases that involve conflictive political issues such as national and ethnic identity. The article reports on a historical project with a linguistic dimension in my department (PI Stuart Ward, cf. Ward 2004), which aims to throw light......Cognitive Linguistics has demonstrated the applicability of a conceptual approach to the understanding of political issues, cf. Lakoff (2008) and many others. From a different perspective, critical discourse analysis has approached political concepts with a focus on issues involving potentially...... divisive features such as race, class, gender and ethnic identity. Although discourses are not identical to conceptual models, conceptual models are typically manifested in discourse, and discourses are typically reflections of conceptualizations, a theme explored e.g. in Hart and Lukes (2007). As argued...

  3. DFT Study of Optical Properties of Pt-based Complexes

    Science.gov (United States)

    Oprea, Corneliu I.; Dumbravǎ, Anca; Moscalu, Florin; Nicolaides, Atnanassios; Gîrţu, Mihai A.

    2010-01-01

    We report Density Functional Theory (DFT) calculations providing the geometrical and electronic structures, as well as the vibrational and optical properties of the homologous series of Pt-pyramidalized olefin complexes (CH2)n-(C8H10)Pt(PH3)2, where n = 0, 1, and 2, in their neutral and oxidized states. All complexes were geometry optimized for the singlet ground state in vacuum using DFT methods with B3LYP exchange-correlation functional and the Effective Core Potential LANL2DZ basis set, within the frame of Gaussian03 quantum chemistry package. We find the coordination geometry of Pt to be distorted square planar, with dihedral angles ranging from 0°, for n = 0 and 1, which have C2V symmetry to 3.4°, for n = 2 with C2 symmetry. The Mulliken charge analysis allows a discussion of the oxidation state of the Pt ion. Electronic transitions were calculated at the same level of theory by means of Time Dependant-DFT. For n = 2 the electronic absorption bands are located in the UV region of the spectrum, the transitions being assigned to metal to ligand charge transfers. The relevance of these Pt-based compounds as possible pigments for dye-sensitized solar cells is discussed.

  4. Conceptual IT model

    Science.gov (United States)

    Arnaoudova, Kristina; Stanchev, Peter

    2015-11-01

    The business processes are the key asset for every organization. The design of the business process models is the foremost concern and target among an organization's functions. Business processes and their proper management are intensely dependent on the performance of software applications and technology solutions. The paper is attempt for definition of new Conceptual model of IT service provider, it could be examined as IT focused Enterprise model, part of Enterprise Architecture (EA) school.

  5. PRA and Conceptual Design

    Science.gov (United States)

    DeMott, Diana; Fuqua, Bryan; Wilson, Paul

    2013-01-01

    Once a project obtains approval, decision makers have to consider a variety of alternative paths for completing the project and meeting the project objectives. How decisions are made involves a variety of elements including: cost, experience, current technology, ideologies, politics, future needs and desires, capabilities, manpower, timing, available information, and for many ventures management needs to assess the elements of risk versus reward. The use of high level Probabilistic Risk Assessment (PRA) Models during conceptual design phases provides management with additional information during the decision making process regarding the risk potential for proposed operations and design prototypes. The methodology can be used as a tool to: 1) allow trade studies to compare alternatives based on risk, 2) determine which elements (equipment, process or operational parameters) drives the risk, and 3) provide information to mitigate or eliminate risks early in the conceptual design to lower costs. Creating system models using conceptual design proposals and generic key systems based on what is known today can provide an understanding of the magnitudes of proposed systems and operational risks and facilitates trade study comparisons early in the decision making process. Identifying the "best" way to achieve the desired results is difficult, and generally occurs based on limited information. PRA provides a tool for decision makers to explore how some decisions will affect risk before the project is committed to that path, which can ultimately save time and money.

  6. Interior design conceptual basis

    CERN Document Server

    Sully, Anthony

    2015-01-01

    Maximizing reader insights into interior design as a conceptual way of thinking, which is about ideas and how they are formulated. The major themes of this book are the seven concepts of planning, circulation, 3D, construction, materials, colour and lighting, which covers the entire spectrum of a designer’s activity. Analysing design concepts from the view of the range of possibilities that the designer can examine and eventually decide by choice and conclusive belief the appropriate course of action to take in forming that particular concept, the formation and implementation of these concepts is taken in this book to aid the designer in his/her professional task of completing a design proposal to the client. The purpose of this book is to prepare designers to focus on each concept independently as much as possible, whilst acknowledging relative connections without unwarranted influences unfairly dictating a conceptual bias, and is about that part of the design process called conceptual analysis. It is assu...

  7. Teaching Business Ethics--A Conceptual Approach.

    Science.gov (United States)

    Nappi, Andrew T.

    1990-01-01

    The study of ethics has much to offer secondary school students. As students search to define their moral values and responsibilities, business educators can help them to develop their ability to reason carefully about complicated issues and problems. (Includes learning activities.) (Author)

  8. TRADEMARK VS BRAND: A CONCEPTUAL APPROACH

    Directory of Open Access Journals (Sweden)

    Tudor NISTORESCU

    2013-06-01

    Full Text Available In this paper we realized a study regarding the concepts of trademark and brand. There are numerous confusions between the two concepts, among theorists and practitioners. We deepened the debate related to these terms, studying a series of articles and papers in the field. Our research showed that there are differences of substance between the two concepts. If the trademark identifies a property right over an enterprise or a product, the brand is the sum of meanings and significations of a product, beyond the utility of that product or the service.

  9. Reducing AWACS PERSTEMPO: A Conceptual Approach

    National Research Council Canada - National Science Library

    Tully, William

    2002-01-01

    ... days in 15 months and the Blackhawk shoot down mandate of 120 days, We will then take a historic view of E-3 PERSTEMPO rates in the 1990s and the success or failure of the joint tasking process to meet...

  10. A CONCEPTUAL APPROACH ON PRESS CONFERENCE

    Directory of Open Access Journals (Sweden)

    Ioana Olariu

    2015-07-01

    Full Text Available A press conference is an important tool of public relations. The primary role of public relations is to manage a company’s reputation and help build public consent for its enterprises. The goal of PR is to develop and maintain goodwill with most, if not all, of its publics. Failure to do so may mean loss of customers and revenues, time lost dealing with complaints or lawsuits, and loss of esteem. A company’s publics change constantly. Well-executed public relations is an ongoing process that molds good long-term relationships and plays an important role in relationship marketing and integrated communications. Companies often call press conference when they have significant news to announce, such as the introduction of a new product or advertising campaign. Although used less often by organizations and corporations, this form of delivery can be very effective. The topic must be of major interest to a specific group before it is likely to gain coverage.

  11. A Conceptual Approach to Recreation Habitat Analysis

    National Research Council Canada - National Science Library

    Hamilton, H. R

    1996-01-01

    .... The Habitat Evaluation Procedures (HEP) is a commonly used technique for assessing human impacts on the vigor of wildlife species, and serves as the model for the Recreation Habitat Analysis Method (RHAM...

  12. Business ethics & social capital: conceptual approaches

    Directory of Open Access Journals (Sweden)

    Sérgio Boeira

    2005-01-01

    Full Text Available The objective of this essay is to demonstrate bonds between the literature which deals with business ethics and the one that deals with social capital, beginning with Sánchez Vázquez’s focus on moral and ethics, in order to contribute with the perception of political, institutional, corporate and community processes, turned to the broadening of the sense of citizenship. In addition, it intends to point out the borderline of such bonds, concluding that the social capital, generated in the processes of constitution of a corporate moral of partnership and social responsibility, tends to have a low intensity in relation to certain stakeholders, while it accentuates and/or maintains a high intensity in relation to others. Such division tends to be more accentuated in countries and regions whose history has forged civic institutions and cultures in which freedom and moral responsibility maintain weak bonds. Nevertheless, in counterpart, the constitution of norms of social responsibility in the companies, such as SA 8000, under the control of governments and citizens, has been impelling the generation of social capital in increasingly extended scopes, reinforcing, thus, those bonds

  13. Corporate governance and innovation : A conceptual approach

    NARCIS (Netherlands)

    Postma, T.J.B.M.; van Ees, H.; Chai, K.H.; Hang, C.C.; Xie, M.

    2006-01-01

    This paper deals with the relationship between innovation and corporate governance. Corporate governance is relevant for innovation, because the characteristics of innovative investment strategies are dependent on the incentives and abilities of the stakeholders who are in control. The purpose of

  14. Integrating conceptualizations of experience into the interaction design process

    DEFF Research Database (Denmark)

    Dalsgaard, Peter

    2010-01-01

    From a design perspective, the increasing awareness of experiential aspects of interactive systems prompts the question of how conceptualizations of experience can inform and potentially be integrated into the interaction design process. This paper presents one approach to integrating theoretical...

  15. Extracting conceptual models from user stories with Visual Narrator

    NARCIS (Netherlands)

    Lucassen, Garm; Robeer, Marcel; Dalpiaz, Fabiano; van der Werf, Jan Martijn E. M.; Brinkkemper, Sjaak

    2017-01-01

    Extracting conceptual models from natural language requirements can help identify dependencies, redundancies, and conflicts between requirements via a holistic and easy-to-understand view that is generated from lengthy textual specifications. Unfortunately, existing approaches never gained traction

  16. A Review of Behavioral Conceptualizations and Treatments of Child Noncompliance.

    Science.gov (United States)

    Houlihan, Daniel; And Others

    1992-01-01

    This review of behavioral conceptualizations and approaches to the treatment of child noncompliance includes discussion of behavioral definitions, methods of assessment, types of behavioral interventions, generalization of treatment effects, future research directions, and potential ethical concerns. (Author/JDD)

  17. SCALE--A Conceptual and Transactional Method of Legal Study.

    Science.gov (United States)

    Johnson, Darrell B.

    1985-01-01

    Southwestern University School of Law's two-year, intensive, year-round program, the Southwestern Conceptual Approach to Legal Education, which emphasizes hypothetical problems as teaching tools rather than the case-book method, is described. (MSE)

  18. Charge transfer complex between 2,3-diaminopyridine with chloranilic acid. Synthesis, characterization and DFT, TD-DFT computational studies

    Science.gov (United States)

    Al-Ahmary, Khairia M.; Habeeb, Moustafa M.; Al-Obidan, Areej H.

    2018-05-01

    New charge transfer complex (CTC) between the electron donor 2,3-diaminopyridine (DAP) with the electron acceptor chloranilic (CLA) acid has been synthesized and characterized experimentally and theoretically using a variety of physicochemical techniques. The experimental work included the use of elemental analysis, UV-vis, IR and 1H NMR studies to characterize the complex. Electronic spectra have been carried out in different hydrogen bonded solvents, methanol (MeOH), acetonitrile (AN) and 1:1 mixture from AN-MeOH. The molecular composition of the complex was identified to be 1:1 from Jobs and molar ratio methods. The stability constant was determined using minimum-maximum absorbances method where it recorded high values confirming the high stability of the formed complex. The solid complex was prepared and characterized by elemental analysis that confirmed its formation in 1:1 stoichiometric ratio. Both IR and NMR studies asserted the existence of proton and charge transfers in the formed complex. For supporting the experimental results, DFT computations were carried out using B3LYP/6-31G(d,p) method to compute the optimized structures of the reactants and complex, their geometrical parameters, reactivity parameters, molecular electrostatic potential map and frontier molecular orbitals. The analysis of DFT results strongly confirmed the high stability of the formed complex based on existing charge transfer beside proton transfer hydrogen bonding concordant with experimental results. The origin of electronic spectra was analyzed using TD-DFT method where the observed λmax are strongly consisted with the computed ones. TD-DFT showed the contributed states for various electronic transitions.

  19. Innovations in Site Characterization Case Study: The Role of a Conceptual Site Model for Expedited Site Characterization Using the Triad Approach at the Poudre River Site, Fort Collins, Colorado

    Science.gov (United States)

    This case study examines how systematic planning, an evolving conceptual site model (CSM), dynamic work strategies, and real time measurement technologies can be used to unravel complex contaminant distribution patterns...

  20. DFT and TD-DFT calculations of metallotetraphenylporphyrin and metallotetraphenylporphyrin fullerene complexes as potential dye sensitizers for solar cells

    Science.gov (United States)

    El Mahdy, A. M.; Halim, Shimaa Abdel; Taha, H. O.

    2018-05-01

    Density functional theory (DFT) and time-dependent DFT calculations have been employed to model metallotetraphenylporphyrin dyes and metallotetraphenylporphyrin -fullerene complexes in order to investigate the geometries, electronic structures, the density of states, non-linear optical properties (NLO), IR-vis spectra, molecular electrostatic potential contours, and electrophilicity. To calculate the excited states of the tetraphenyl porphyrin analogs, time-dependent density functional theory (TD-DFT) are used. Their UV-vis spectra were also obtained and a comparison with available experimental and theoretical results is included. The results reveal that the metal and the tertiary butyl groups of the dyes are electron donors, and the tetraphenylporphyrin rings are electron acceptors. The HOMOs of the dyes fall within the (TiO2)60 and Ti38O76 band gaps and support the issue of typical interfacial electron transfer reaction. The resulting potential drop of Mn-TPP-C60 increased by ca. 3.50% under the effect of the tertiary butyl groups. The increase in the potential drop indicates that the tertiary butyl complexes could be a better choice for the strong operation of the molecular rectifiers. The introduction of metal atom and tertiary butyl groups to the tetraphenyl porphyrin moiety leads to a stronger response to the external electric field and induces higher photo-to-current conversion efficiency. This also shifts the absorption in the dyes and makes them potential candidates for harvesting light in the entire visible and near IR region for photovoltaic applications.

  1. Changing Attitudes, Changing Behaviors. Conceptual Change as a Model for Teaching Freedom of Religion or Belief

    Science.gov (United States)

    Rea-Ramirez, Mary Anne; Ramirez, Tina M.

    2017-01-01

    Purpose: The purpose is to demonstrate that conceptual change theory and strategies can be applied to areas of the social science, such as human rights education on FORB. Design/methodology/approach: The theoretical scope of this paper is conceptual change theory and is intended to introduce the theory and practice of conceptual change in teaching…

  2. Conceptualizing Embedded Configuration

    DEFF Research Database (Denmark)

    Oddsson, Gudmundur Valur; Hvam, Lars; Lysgaard, Ole

    2006-01-01

    and services. The general idea can be named embedded configuration. In this article we intend to conceptualize embedded configuration, what it is and is not. The difference between embedded configuration, sales configuration and embedded software is explained. We will look at what is needed to make embedded...... configuration systems. That will include requirements to product modelling techniques. An example with consumer electronics will illuminate the elements of embedded configuration in settings that most can relate to. The question of where embedded configuration would be relevant is discussed, and the current...

  3. Semantics, Conceptual Role

    OpenAIRE

    Block, Ned

    1997-01-01

    According to Conceptual Role Semantics ("CRS"), the meaning of a representation is the role of that representation in the cognitive life of the agent, e.g. in perception, thought and decision-making. It is an extension of the well known "use" theory of meaning, according to which the meaning of a word is its use in communication and more generally, in social interaction. CRS supplements external use by including the role of a symbol inside a computer or a brain. The uses appealed to are not j...

  4. Relative stability of radicals derived from artemisinin: A semiempirical and DFT study

    Science.gov (United States)

    Arantes, C.; de Araujo, M. T.; Taranto, A. G.; de M. Carneiro, J. W.

    The semiempirical AM1 and PM3 methods, as well as the density functional (DFT/B3LYP) approach using the 6-31g(d) basis set, were employed to calculate the relative stability of intermediate radicals derived from artemisinin, a sesquiterpene lactone having an endoperoxide bridge that is essential for its antimalarial activity. The compounds studied have their nonperoxidic oxygen atom of the trioxane ring and/or the carbonyl group replaced by a CH2 unit. Relative stabilities were calculated by means of isodesmic equations using artemisinin as reference. It was found that replacement of oxygen atoms decreases the relative stability of the anionic radical intermediates. In contrast, for compounds with inverted stereochemistry the intermediate radicals were found to be more stable than those with the artemisinin-like stereochemistry. These relative stabilities may modulate the antimalarial potency. Radicals centered on carbon are always more stable than the corresponding radicals centered on oxygen.

  5. Electronic structure calculation of Sr2CoWO6 double perovskite using DFT+U

    Science.gov (United States)

    Mandal, Golak; Jha, Dhiraj; Himanshu, A. K.; Ray, Rajyavardhan; Mukherjee, P.; Das, Nisith; Singh, B. K.; Sreenivas, K.; Singh, M. N.; Sinha, A. K.

    2018-04-01

    Using the synchrotron and Raman spectroscopy we measured the lattice parameter and Raman modes of the half-metallic (HM) Sr2CoWO6 (SCoW) synthesied by the solid state reaction technique.. The physical properties of SCoW are studies within the framework of density function theory (DFT) under the generalised gradient approximation (GGA) of Perdew, Bruke, and Ernzerhof both by itself and including a coulomb repulsion via the Hubbard approach or GGA+U. Our results states that Sr2CoWO6 material behaves as insulators for the spin-up orientation and spindown orientation as found for the half metallic systems and at U = 0.06eV the ground state of spin up channel being insulating with spin gap of 2.27eV comparable to the experimental Band gap (BG).

  6. Online Identification of a Mechanical System in the Frequency Domain with Short-Time DFT

    Directory of Open Access Journals (Sweden)

    Niko Nevaranta

    2015-07-01

    Full Text Available A proper system identification method is of great importance in the process of acquiring an analytical model that adequately represents the characteristics of the monitored system. While the use of different time-domain online identification techniques has been widely recognized as a powerful approach for system diagnostics, the frequency domain identification techniques have primarily been considered for offline commissioning purposes. This paper addresses issues in the online frequency domain identification of a flexible two-mass mechanical system with varying dynamics, and a particular attention is paid to detect the changes in the system dynamics. An online identification method is presented that is based on a recursive Kalman filter configured to perform like a discrete Fourier transform (DFT at a selected set of frequencies. The experimental online identification results are compared with the corresponding values obtained from the offline-identified frequency responses. The results show an acceptable agreement and demonstrate the feasibility of the proposed identification method.

  7. Conceptual Change within Dyadic Interactions: The Dance of Conceptual and Material Agency

    Science.gov (United States)

    Heyd-Metzuyanim, Einat; Schwarz, Baruch B.

    2017-01-01

    We offer a new approach to emergent knowledge in processes of conceptual change in dyadic interaction by drawing on Pickering's ("The Mangle of Practice," The University of Chicago Press, London, 1995) Mangle of Practice theory, which theorizes the emergence of new scientific knowledge as occurring due to material resistance and human…

  8. Understanding the HIV-1 protease reactivity with DFT: what do we gain from recent functionals?

    Science.gov (United States)

    Garrec, J; Sautet, P; Fleurat-Lessard, P

    2011-07-07

    The modeling of HIV-1 plays a crucial role in the understanding of its reactivity and its interactions with specific drugs. In this work, we propose a medium sized model to test the ability of a variety of quantum chemistry approaches to provide reasonable geometric parameters and energetics for this system. Although our model is large enough to include the main polarizing groups of the active site, it is small enough to be used within full quantum studies up to the second order Møller-Plesset (MP2) level with extrapolations to coupled cluster CCSD(T) level. These high level calculations are used as reference to assess the ability of electronic structure methods (semiempirical and DFT) to provide accurate geometries and energies for the HIV-1 protease reaction. All semiempirical methods fail to describe the geometry of the protease active site. Within DFT, pure generalized gradient approximation (GGA) functionals have difficulty in reproducing the reaction energy and underestimate the barrier. Hybrid and/or meta GGA approaches do not yield a consistent improvement. The best results are obtained with hybrid GGA B3LYP or X3LYP and with hybrid meta GGA functionals with a fraction of exact exchange around 30-40%, such as M06, B1B95, or BMK functionals. On the basis of these results, we propose an accurate and computationally efficient strategy, employing quantum chemistry methods. This is applied here to study the protonation state of the reaction intermediate and could be easily used in further QM/MM studies.

  9. Conceptualizing smart service systems

    DEFF Research Database (Denmark)

    Beverungen, Daniel; Müller, Oliver; Matzner, Martin

    2017-01-01

    Recent years have seen the emergence of physical products that are digitally networked with other products and with information systems to enable complex business scenarios in manufacturing, mobility, or healthcare. These “smart products”, which enable the co-creation of “smart service” that is b......Recent years have seen the emergence of physical products that are digitally networked with other products and with information systems to enable complex business scenarios in manufacturing, mobility, or healthcare. These “smart products”, which enable the co-creation of “smart service......” that is based on monitoring, optimization, remote control, and autonomous adaptation of products, profoundly transform service systems into what we call “smart service systems”. In a multi-method study that includes conceptual research and qualitative data from in-depth interviews, we conceptualize “smart...... service” and “smart service systems” based on using smart products as boundary objects that integrate service consumers’ and service providers’ resources and activities. Smart products allow both actors to retrieve and to analyze aggregated field evidence and to adapt service systems based on contextual...

  10. Conceptualizing energy security

    International Nuclear Information System (INIS)

    Winzer, Christian

    2012-01-01

    Energy security is one of the main targets of energy policy. However, the term has not been clearly defined, which makes it hard to measure and difficult to balance against other policy objectives. We review the multitude of definitions of energy security. They can be characterized according to the sources of risk, the scope of the impacts, and the severity filters in the form of the speed, size, sustention, spread, singularity and sureness of impacts. Using a stylized case study for three European countries, we illustrate how the selection of conceptual boundaries along these dimensions determines the outcome. This can be avoided by more clearly separating between security of supply and other policy objectives. This leads us to the definition of energy security as the continuity of energy supplies relative to demand. - Highlights: ► The widest energy security concept includes all risks that are caused by or have an impact on the energy supply chain. ► Authors narrow this down by choosing different risk sources, impact measures and subjective severity filters in their definitions. ► The selection of conceptual boundaries determines outcome of quantitative studies.

  11. Analyzing the errors of DFT approximations for compressed water systems

    International Nuclear Information System (INIS)

    Alfè, D.; Bartók, A. P.; Csányi, G.; Gillan, M. J.

    2014-01-01

    We report an extensive study of the errors of density functional theory (DFT) approximations for compressed water systems. The approximations studied are based on the widely used PBE and BLYP exchange-correlation functionals, and we characterize their errors before and after correction for 1- and 2-body errors, the corrections being performed using the methods of Gaussian approximation potentials. The errors of the uncorrected and corrected approximations are investigated for two related types of water system: first, the compressed liquid at temperature 420 K and density 1.245 g/cm 3 where the experimental pressure is 15 kilobars; second, thermal samples of compressed water clusters from the trimer to the 27-mer. For the liquid, we report four first-principles molecular dynamics simulations, two generated with the uncorrected PBE and BLYP approximations and a further two with their 1- and 2-body corrected counterparts. The errors of the simulations are characterized by comparing with experimental data for the pressure, with neutron-diffraction data for the three radial distribution functions, and with quantum Monte Carlo (QMC) benchmarks for the energies of sets of configurations of the liquid in periodic boundary conditions. The DFT errors of the configuration samples of compressed water clusters are computed using QMC benchmarks. We find that the 2-body and beyond-2-body errors in the liquid are closely related to similar errors exhibited by the clusters. For both the liquid and the clusters, beyond-2-body errors of DFT make a substantial contribution to the overall errors, so that correction for 1- and 2-body errors does not suffice to give a satisfactory description. For BLYP, a recent representation of 3-body energies due to Medders, Babin, and Paesani [J. Chem. Theory Comput. 9, 1103 (2013)] gives a reasonably good way of correcting for beyond-2-body errors, after which the remaining errors are typically 0.5 mE h ≃ 15 meV/monomer for the liquid and the

  12. Conceptual problem solving in high school physics

    OpenAIRE

    Jennifer L. Docktor; Natalie E. Strand; José P. Mestre; Brian H. Ross

    2015-01-01

    Problem solving is a critical element of learning physics. However, traditional instruction often emphasizes the quantitative aspects of problem solving such as equations and mathematical procedures rather than qualitative analysis for selecting appropriate concepts and principles. This study describes the development and evaluation of an instructional approach called Conceptual Problem Solving (CPS) which guides students to identify principles, justify their use, and plan their solution in w...

  13. Conceptual spatial representations for indoor mobile robots

    OpenAIRE

    Zender, Henrik; Mozos, Oscar Martinez; Jensfelt, Patric; Kruijff, Geert-Jan M.; Wolfram, Burgard

    2008-01-01

    We present an approach for creating conceptual representations of human-made indoor environments using mobile robots. The concepts refer to spatial and functional properties of typical indoor environments. Following findings in cognitive psychology, our model is composed of layers representing maps at different levels of abstraction. The complete system is integrated in a mobile robot endowed with laser and vision sensors for place and object recognition. The system also incorporate...

  14. Hydrogen molecule on lithium adsorbed graphene: A DFT study

    International Nuclear Information System (INIS)

    Kaur, Gagandeep; Gupta, Shuchi; Gaganpreet; Dharamvir, Keya

    2016-01-01

    Electronic structure calculations for the adsorption of molecular hydrogen on lithium (Li) decorated and pristine graphene have been studied systematically using SIESTA code [1] within the framework of the first-principle DFT under the Perdew-Burke-Ernzerhof (PBE) form of the generalized gradient approximation (GGA)[2], including spin polarization. The energy of adsorption of hydrogen molecule on graphene is always enhanced by the presence of co-adsorbed lithium. The most efficient adsorption configuration is when H 2 is lying parallel to lithium adsorbed graphene which is in contrast to its adsorption on pristine graphene (PG) where it prefers perpendicular orientation.

  15. Reaction pathways of the dissociation of methylal: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Frey, H -M; Beaud, P; Gerber, T; Mischler, B; Radi, P P; Tzannis, A -P [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1999-08-01

    Schemata for modelling combustion processes do not yet include reaction rates for oxygenated fuels like methylal (DMM) which is considered as an additive or replacement for diesel due to its low sooting propensity. Density functional theory (DFT) studies of the possible reaction pathways for different dissociation steps of methylal are presented. Cleavage of a hydrogen bond to the methoxy group or the central carbon atom were simulated at the BLYP/6-311++G{sup **} level of theory. The results are compared to the experiment when dissociating and/or ionising DMM with femtosecond pulses. (author) 1 fig., 1 tab., 1 ref.

  16. Digital circuit testing a guide to DFT and other techniques

    CERN Document Server

    Wong, Francis C

    1991-01-01

    Recent technological advances have created a testing crisis in the electronics industry--smaller, more highly integrated electronic circuits and new packaging techniques make it increasingly difficult to physically access test nodes. New testing methods are needed for the next generation of electronic equipment and a great deal of emphasis is being placed on the development of these methods. Some of the techniques now becoming popular include design for testability (DFT), built-in self-test (BIST), and automatic test vector generation (ATVG). This book will provide a practical introduction to

  17. Synthesis and DFT calculations of some 2-aminothiazoles

    Science.gov (United States)

    Rezania, Jafar; Behzadi, Hadi; Shockravi, Abbas; Ehsani, Morteza; Akbarzadeh, Elahe

    2018-04-01

    A series of 2-aminothiazole derivatives have been synthesized by the reaction of acetyl compounds with thiourea and iodine as catalyst under solvent-free condition, a green chemistry method. The quantum chemical calculations at the DFT/B3LYP level of theory in gas phase were carried out for starting acetyl derivatives. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and related reactivity descriptor of acetyl derivatives, as well as, enthalpy of reactions are calculated in order to investigate the reaction properties of acetyl compounds and yields of the reactions. The calculated reactivity descriptors are well correlated to activity of different acetyl derivatives.

  18. Trans-dinitroglycoluril isomers-A DFT treatment

    Directory of Open Access Journals (Sweden)

    Lemi Türker

    2017-02-01

    Full Text Available Isomers of trans-1,4-Dinitroglycoluril (trans-DINGU and their 1,3-tautomers are considered within the constraints of B3LYP/6-31++G (d,p and B3LYP/CC-PVTZ levels of DFT calculations. Additionally, the interactions of these isomers and proton in vacuum are investigated. The data have revealed that two of the three isomers undergo CH bond cleavage as the result of interaction with proton in vacuum. The total energies, some structural properties, the calculated IR and UV spectra are discussed.

  19. Error compensation of IQ modulator using two-dimensional DFT

    Energy Technology Data Exchange (ETDEWEB)

    Ohshima, Takashi, E-mail: ohshima@spring8.or.jp [RIKEN, 1-1-1, Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5148 (Japan); Maesaka, Hirokazu [RIKEN, 1-1-1, Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5148 (Japan); Matsubara, Shinichi [Japan Synchrotron Radiation Institute, 1-1-1, Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Otake, Yuji [RIKEN, 1-1-1, Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5148 (Japan)

    2016-06-01

    It is important to precisely set and keep the phase and amplitude of an rf signal in the accelerating cavity of modern accelerators, such as an X-ray Free Electron Laser (XFEL) linac. In these accelerators an acceleration rf signal is generated or detected by an In-phase and Quadrature (IQ) modulator, or a demodulator. If there are any deviations of the phase and the amplitude from the ideal values, crosstalk between the phase and the amplitude of the output signal of the IQ modulator or the demodulator arises. This causes instability of the feedback controls that simultaneously stabilize both the rf phase and the amplitude. To compensate for such deviations, we developed a novel compensation method using a two-dimensional Discrete Fourier Transform (DFT). Because the observed deviations of the phase and amplitude of an IQ modulator involve sinusoidal and polynomial behaviors on the phase angle and the amplitude of the rf vector, respectively, the DFT calculation with these basis functions makes a good approximation with a small number of compensation coefficients. Also, we can suppress high-frequency noise components arising when we measure the deviation data. These characteristics have advantages compared to a Look Up Table (LUT) compensation method. The LUT method usually demands many compensation elements, such as about 300, that are not easy to treat. We applied the DFT compensation method to the output rf signal of a C-band IQ modulator at SACLA, which is an XFEL facility in Japan. The amplitude deviation of the IQ modulator after the DFT compensation was reduced from 15.0% at the peak to less than 0.2% at the peak for an amplitude control range of from 0.1 V to 0.9 V (1.0 V full scale) and for a phase control range from 0 degree to 360 degrees. The number of compensation coefficients is 60, which is smaller than that of the LUT method, and is easy to treat and maintain.

  20. Defining disease beyond conceptual analysis: an analysis of conceptual analysis in philosophy of medicine.

    Science.gov (United States)

    Lemoine, Maël

    2013-08-01

    Conceptual analysis of health and disease is portrayed as consisting in the confrontation of a set of criteria--a "definition"--with a set of cases, called instances of either "health" or "disease." Apart from logical counter-arguments, there is no other way to refute an opponent's definition than by providing counter-cases. As resorting to intensional stipulation (stipulation of meaning) is not forbidden, several contenders can therefore be deemed to have succeeded. This implies that conceptual analysis alone is not likely to decide between naturalism and normativism. An alternative to this approach would be to examine whether the concept of disease can be naturalized.

  1. A DFT-Based Computational-Experimental Methodology for Synthetic Chemistry: Example of Application to the Catalytic Opening of Epoxides by Titanocene.

    Science.gov (United States)

    Jaraíz, Martín; Enríquez, Lourdes; Pinacho, Ruth; Rubio, José E; Lesarri, Alberto; López-Pérez, José L

    2017-04-07

    A novel DFT-based Reaction Kinetics (DFT-RK) simulation approach, employed in combination with real-time data from reaction monitoring instrumentation (like UV-vis, FTIR, Raman, and 2D NMR benchtop spectrometers), is shown to provide a detailed methodology for the analysis and design of complex synthetic chemistry schemes. As an example, it is applied to the opening of epoxides by titanocene in THF, a catalytic system with abundant experimental data available. Through a DFT-RK analysis of real-time IR data, we have developed a comprehensive mechanistic model that opens new perspectives to understand previous experiments. Although derived specifically from the opening of epoxides, the prediction capabilities of the model, built on elementary reactions, together with its practical side (reaction kinetics simulations of real experimental conditions) make it a useful simulation tool for the design of new experiments, as well as for the conception and development of improved versions of the reagents. From the perspective of the methodology employed, because both the computational (DFT-RK) and the experimental (spectroscopic data) components can follow the time evolution of several species simultaneously, it is expected to provide a helpful tool for the study of complex systems in synthetic chemistry.

  2. Conceptual modelling of human resource evaluation process

    Directory of Open Access Journals (Sweden)

    Negoiţă Doina Olivia

    2017-01-01

    Full Text Available Taking into account the highly diverse tasks which employees have to fulfil due to complex requirements of nowadays consumers, the human resource within an enterprise has become a strategic element for developing and exploiting products which meet the market expectations. Therefore, organizations encounter difficulties when approaching the human resource evaluation process. Hence, the aim of the current paper is to design a conceptual model of the aforementioned process, which allows the enterprises to develop a specific methodology. In order to design the conceptual model, Business Process Modelling instruments were employed - Adonis Community Edition Business Process Management Toolkit using the ADONIS BPMS Notation. The conceptual model was developed based on an in-depth secondary research regarding the human resource evaluation process. The proposed conceptual model represents a generic workflow (sequential and/ or simultaneously activities, which can be extended considering the enterprise’s needs regarding their requirements when conducting a human resource evaluation process. Enterprises can benefit from using software instruments for business process modelling as they enable process analysis and evaluation (predefined / specific queries and also model optimization (simulations.

  3. Conceptual Combination During Sentence Comprehension

    Science.gov (United States)

    Swinney, David; Love, Tracy; Walenski, Matthew; Smith, Edward E.

    2008-01-01

    This experiment examined the time course of integration of modifier-noun (conceptual) combinations during auditory sentence comprehension using cross-modal lexical priming. The study revealed that during ongoing comprehension, there is initial activation of features of the noun prior to activation of (emergent) features of the entire conceptual combination. These results support compositionality in conceptual combination; that is, they indicate that features of the individual words constituting a conceptual combination are activated prior to combination of the words into a new concept. PMID:17576278

  4. SU-C-204-03: DFT Calculations of the Stability of DOTA-Based-Radiopharmaceuticals

    Energy Technology Data Exchange (ETDEWEB)

    Khabibullin, A.R.; Woods, L.M. [University of South Florida, Tampa, Florida (United States); Karolak, A.; Budzevich, M.M.; Martinez, M.V. [H. Lee Moffitt Cancer Center and Research Institute, Tampa, Florida (United States); McLaughlin, M.L.; Morse, D.L. [University of South Florida, Tampa, Florida (United States); H. Lee Moffitt Cancer Center and Research Institute, Tampa, Florida (United States)

    2016-06-15

    Purpose: Application of the density function theory (DFT) to investigate the structural stability of complexes applied in cancer therapy consisting of the 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA) chelated to Ac225, Fr221, At217, Bi213, and Gd68 radio-nuclei. Methods: The possibility to deliver a toxic payload directly to tumor cells is a highly desirable aim in targeted alpha particle therapy. The estimation of bond stability between radioactive atoms and the DOTA chelating agent is the key element in understanding the foundations of this delivery process. Thus, we adapted the Vienna Ab-initio Simulation Package (VASP) with the projector-augmented wave method and a plane-wave basis set in order to study the stability and electronic properties of DOTA ligand chelated to radioactive isotopes. In order to count for the relativistic effect of radioactive isotopes we included Spin-Orbit Coupling (SOC) in the DFT calculations. Five DOTA complex structures were represented as unit cells, each containing 58 atoms. The energy optimization was performed for all structures prior to calculations of electronic properties. Binding energies, electron localization functions as well as bond lengths between atoms were estimated. Results: Calculated binding energies for DOTA-radioactive atom systems were −17.792, −5.784, −8.872, −13.305, −18.467 eV for Ac, Fr, At, Bi and Gd complexes respectively. The displacements of isotopes in DOTA cages were estimated from the variations in bond lengths, which were within 2.32–3.75 angstroms. The detailed representation of chemical bonding in all complexes was obtained with the Electron Localization Function (ELF). Conclusion: DOTA-Gd, DOTA-Ac and DOTA-Bi were the most stable structures in the group. Inclusion of SOC had a significant role in the improvement of DFT calculation accuracy for heavy radioactive atoms. Our approach is found to be proper for the investigation of structures with DOTA

  5. Synthesis, molecular docking, DFT calculations and cytotoxicity activity of benzo[g]quinazoline derivatives in choline chloride-urea

    Science.gov (United States)

    Lakshmanan, Sivalingam; Govindaraj, Dharman; Ramalakshmi, Narayanan; Antony, S. Arul

    2017-12-01

    Green and highly efficient one-pot three component approach for the synthesis of benzo[g]quinazoline derivatives (6a-g) using Choline chloride-urea (DES). Synthesized compounds 6b and 6g showed the most potent biological activity against A549 lung cancer cell line. Docking simulation was performed to position compounds 6b and 6g showed the greater affinity for anaplastic lymphoma kinase (ALK) receptor. Quantum chemical studies were carried out on these compounds to understand the structural features essential for activity using DFT/6-31G level of theory.

  6. Conceptualizing Cold Disasters

    DEFF Research Database (Denmark)

    Lauta, Kristian Cedervall; Dahlberg, Rasmus; Vendelø, Morten Thanning

    2017-01-01

    In the present article, we explore in more depth the particular circumstances and characteristics of governing what we call ‘cold disasters’, and thereby, the paper sets out to investigate how disasters in cold contexts distinguish themselves from other disasters, and what the implications hereof...... are for the conceptualization and governance of cold disasters. Hence, the paper can also be viewed as a response to Alexander’s (2012a) recent call for new theory in the field of disaster risk reduction. The article is structured in four overall parts. The first part, Cold Context, provides an overview of the specific...... conditions in a cold context, exemplified by the Arctic, and zooms in on Greenland to provide more specific background for the paper. The second part, Disasters in Cold Contexts, discusses “cold disasters” in relation to disaster theory, in order to, elucidate how cold disasters challenge existing...

  7. Analysis of Subjective Conceptualizations Towards Collective Conceptual Modelling

    DEFF Research Database (Denmark)

    Glückstad, Fumiko Kano; Herlau, Tue; Schmidt, Mikkel Nørgaard

    2013-01-01

    This work is conducted as a preliminary study for a project where individuals' conceptualizations of domain knowledge will thoroughly be analyzed across 150 subjects from 6 countries. The project aims at investigating how humans' conceptualizations differ according to different types of mother la...

  8. CONCEPTUAL DELIMITATIONS OF CONTROLLING

    Directory of Open Access Journals (Sweden)

    Nedelcu Serban

    2011-12-01

    Full Text Available CONCEPTUAL DELIMITATIONS OF CONTROLLING Nedelcu Serban Universitatea ,,Babes-Bolyai`` Facultatea de Stiinte Economice si Gestiunea Afacerilor 'Controlling' represents a new concept in the Romanian economic environement, being implemented successfully in very few companies. Unlike the German space where controlling is very well represented both at a practical level and in the academia, in Romania controlling can only be found at a practical level, and the specialized literature is restraint, almost absent. Since the practicians of controlling in Romania only know the toolkit they use and not the theoretical elements as well, what is needed in this case is a conceptual delimitation so that controlling would be better implemented, and improved with various elements of the economic environment. In practice, inside various linguistic areas different problems of communication may occur very often in regards to the use of different concepts that may be missunderstood. Therefore in the Romanian research area it becomes imperative to try and clarify the existing issues and to intensify the reasearch in this field. Studying the evolution of the concept we observe that the need for its implementation is primarily experienced at the practical level of the companies, to be then followed by a debate in the specialized literature. The internationalization and the fierce competition that the Romanian companies are confronting on the ecenomic market represent the decissive factor in adopting the concept of controlling.This article is part of the research conducted for my doctoral thesis, 'Controlling in hetergenous economic envirnoments', under the coordination and supervision of Prof.Dr.Dumitru Matis. Keywords: Controlling, Management Accounting, Management Control, Accounting, Internal audit JEL Code: M49

  9. Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes

    Directory of Open Access Journals (Sweden)

    Sevil Özkınalı

    2017-11-01

    Full Text Available In this study, azo dyes containing an imine group were synthesised by coupling p-hydroxybenzylidene aniline with the diazonium salts of p-toluidine, 4-aminophenol, aniline, p-chloroaniline, p-fluoroaniline, and p-nitroaniline. The compounds were characterised by melting point, elemental, UV-Vis and IR analyses as well as 1H-NMR and 13C-NMR spectroscopies. Moreover, the experimental data were supplemented with density functional theory (DFT calculations. The experimental data on FT-IR and UV–Vis spectra of the compounds were compared with theoretical results. The DFT calculations were performed to obtain the ground state geometries of the compounds using the B3LYP hybrid functional level with 6-311++g(2d,2p basis set. Frontier molecular orbital energies, band gap energies and some chemical reactivity parameters, such as chemical hardness and electronegativity, were calculated and compared with experimental values. A significant correlation was observed between the dipole moment and polarities of the solvents and the absorption wavelength of the compounds.

  10. DFT-based offset-QAM OFDM for optical communications.

    Science.gov (United States)

    Zhao, Jian

    2014-01-13

    We experimentally demonstrate and numerically investigate a discrete-Fourier-transform (DFT) based offset quadrature-amplitude-modulation (offset-QAM) orthogonal frequency division multiplexing (OFDM) system. We investigate the scheme using a set of square-root-raised-cosine functions and a set of super-Gaussian functions as signal spectra. It is shown that offset-QAM OFDM exhibits negligible penalty for all investigated spectra, in contrast to rectangular-function based Nyquist FDM (N-FDM) and sinc-function based conventional OFDM (C-OFDM). The required guard interval (GI) length for dispersion compensation in offset-QAM OFDM is analyzed and shown to scale with twice the subcarrier spacing rather than the full OFDM bandwidth. Experimental results show that 38-Gb/s offset-16QAM OFDM supports 600-km fiber transmission with negligible penalty in the absence of GI while a GI length of eight is required in C-OFDM. Further numerical simulations show that by avoiding the GI, 112-Gb/s polarization multiplexed offset-4QAM OFDM can achieve 23% increase in net data rate over C-OFDM under the same transmission reach. We also discuss the design of the pulse-shaping filter in the DFT-based implementation and show that when compared to N-FDM, the required memory length of the filter for pulse shaping can be reduced from 60 to 2 in offset-QAM OFDM regardless of the fiber length.

  11. Reactive sites influence in PMMA oligomers reactivity: a DFT study

    Science.gov (United States)

    Paz, C. V.; Vásquez, S. R.; Flores, N.; García, L.; Rico, J. L.

    2018-01-01

    In this work, we present a theoretical study of methyl methacrylate (MMA) living anionic polymerization. The study was addressed to understanding two important experimental observations made for Michael Szwarc in 1956. The unexpected effect of reactive sites concentration in the propagation rate, and the self-killer behavior of MMA (deactivating of living anionic polymerization). The theoretical calculations were performed by density functional theory (DFT) to obtain the frontier molecular orbitals values. These values were used to calculate and analyze the chemical interaction descriptors in DFT-Koopmans’ theorem. As a result, it was observed that the longest chain-length species (related with low concentration of reactive sites) exhibit the highest reactivity (behavior associated with the increase of the propagation rate). The improvement in this reactivity was attributed to the crosslinking produced in the polymethyl methacrylate chains. Meanwhile, the self-killer behavior was associated with the intermolecular forces present in the reactive sites. This behavior was associated to an obstruction in solvation, since the active sites remained active through all propagation species. The theoretical results were in good agreement with the Szwarc experiments.

  12. Conceptualization of preferential flow for hillslope stability assessment

    Science.gov (United States)

    Kukemilks, Karlis; Wagner, Jean-Frank; Saks, Tomas; Brunner, Philip

    2018-03-01

    This study uses two approaches to conceptualize preferential flow with the goal to investigate their influence on hillslope stability. Synthetic three-dimensional hydrogeological models using dual-permeability and discrete-fracture conceptualization were subsequently integrated into slope stability simulations. The slope stability simulations reveal significant differences in slope stability depending on the preferential flow conceptualization applied, despite similar small-scale hydrogeological responses of the system. This can be explained by a local-scale increase of pore-water pressures observed in the scenario with discrete fractures. The study illustrates the critical importance of correctly conceptualizing preferential flow for slope stability simulations. It further demonstrates that the combination of the latest generation of physically based hydrogeological models with slope stability simulations allows for improvement to current modeling approaches through more complex consideration of preferential flow paths.

  13. De la extracción al modelado del conocimiento en un Sistema Basado en el Conocimiento. Un enfoque desde el agrupamiento conceptual lógico combinatorio (From the extraction to knowledge modeling in a Knowledge Based System. A logical combinatorial conceptual grouping approach

    Directory of Open Access Journals (Sweden)

    Yunia Reyes González

    2017-10-01

    Full Text Available Resumen Elucidar y reproducir conocimiento es la tarea central en la construcción de los sistemas basados en el conocimiento; el sujeto de esta acción es el ingeniero de conocimiento. La adquisición del conocimiento a partir de expertos humanos, si bien necesaria e insustituible, en unas aplicaciones más en otras menos, ha presentado diversas dificultades que van desde la representación del sentido común hasta las excesivas demoras en la implementación y el mantenimiento de los sistemas. El proceso de adquisición del conocimiento requerido en un sistema basado en el conocimiento puede ser automatizado o parcialmente automatizado. La idea radica en lograr disminuir el tiempo de trabajo entre el ingeniero del conocimiento y el experto del área del saber en el sistema informático inteligente que se desea construir. En este artículo se presentan las potenciales que ofrece el agrupamiento conceptual lógico combinatorio tanto para la extracción como para la modelación del conocimiento en la construcción de este tipo de sistemas informáticos. Se presentan tres casos específicos de SBC en los cuales se emplean los conceptos en sus procesos esenciales: forma de representar el conocimiento y método de solución del problema. Este enfoque permite, entre otras ventajas, la automatización del proceso de extracción del conocimiento lo que posibilita independizarlo de los expertos humanos y acercar la teoría de los SBC a paradigmas más actuales donde se emplean técnicas como Big Data. English abstract Elucidating and replicating knowledge is the central task in building knowledge-based systems; the subject of this action is the knowledge engineer. The knowledge acquisition from human experts, although necessary and irreplaceable, in some applications in others less, has presented various difficulties ranging from the representation of common sense to excessive delays in the implementation and maintenance of systems. The knowledge

  14. Spectroscopic and DFT studies of calix[4]arene: time-dependent DFT calculations for elucidating the variation in the excitation energies with geometry

    Energy Technology Data Exchange (ETDEWEB)

    Boo, Bong Hyun; Kwak, Hae Ran; Hong, Seung Ki [Chungnam National University, Daejeon (Korea, Republic of); Park, Chan Jo [Korea Research Institute of Chemical Technology, Daejeon (Korea, Republic of); No, Kwang Hyun [Sookmyung Womens University, Seoul (Korea, Republic of)

    2010-08-15

    We have searched low-lying conformers of calix[4]arene and found one global minimum having a cone shape, together with three conformers such as partial cone-shape conformers. We then elucidated the thermodynamics for the conformational changes by performing density-functional theory (DFT) calculations. The time-dependent DFT calculation enabled us to assign the absorption spectrum and to reveal a variation of the excitation energies with geometry.

  15. Conceptual optimal design of jackets

    DEFF Research Database (Denmark)

    Sandal, Kasper; Verbart, Alexander; Stolpe, Mathias

    Structural optimization can explore a large design space (400 jackets) in a short time (2 hours), and thus lead to better conceptual jacket designs.......Structural optimization can explore a large design space (400 jackets) in a short time (2 hours), and thus lead to better conceptual jacket designs....

  16. Perceptual Processing Affects Conceptual Processing

    Science.gov (United States)

    van Dantzig, Saskia; Pecher, Diane; Zeelenberg, Rene; Barsalou, Lawrence W.

    2008-01-01

    According to the Perceptual Symbols Theory of cognition (Barsalou, 1999), modality-specific simulations underlie the representation of concepts. A strong prediction of this view is that perceptual processing affects conceptual processing. In this study, participants performed a perceptual detection task and a conceptual property-verification task…

  17. Inductive logic on conceptual spaces

    NARCIS (Netherlands)

    Sznajder, Marta

    2017-01-01

    This thesis investigates the question of how conceptual frameworks influence inductive reasoning. A conceptual framework is a collection of concepts used for a particular purpose; we can think of it as a semantic environment in which observations, or evidence, are recorded, and beliefs are formed

  18. Proton affinities of anionic bases: Trends across the periodic table, structural effects, and DFT validation

    NARCIS (Netherlands)

    Swart, M.; Bickelhaupt, F.M.

    2006-01-01

    We have carried out an extensive exploration of the gas-phase basicity of archetypal anionic bases across the periodic system using the generalized gradient approximation of density functional theory (DFT) at BP86/QZ4P//BP86/TZ2P. First, we validate DFT as a reliable tool for computing proton

  19. DFT/TDDFT study on the electronic structure and spectral properties in annulated analogue of phenyl heteroazulene derivative

    International Nuclear Information System (INIS)

    Gasiorski, P.; Danel, K.S.; Matusiewicz, M.; Uchacz, T.; Kuźnik, W.; Piatek, Ł.; Kityk, A.V.

    2012-01-01

    Highlights: ► Cyclic voltammetry study of heteroazulene derivative PTNA. ► DFT/TDDFT/PCM calculations of molecular geometry and electronic states in PTNA. ► TDDFT/PCM calculations of the absorption and fluorescence spectra in PTNA. ► Comparison between TDDFT/PCM calculated and measured optical spectra. - Abstract: Paper reports the DFT/TDDFT study on the electronic structure and spectral properties of the seven-membered annulated heteroazulene derivative 6-phenyl-6H-5,6,7-triazadibenzo[f,h]naphtho[3,2,1-cd]azulene (PTNA) by means of polarizable continuum model (PCM) and Lippert–Mataga–Onsager reaction field (LM-ORF) model at the B3LYP/6-31+G(d,p) level of theory. The results of calculations are compared with the measured optical absorption and fluorescence spectra as well as with the cyclic voltammetry data. The DFT/TDDFT methods exhibit rather good quantitative agreement regarding the spectral position of the first absorption band; the discrepancy between the experiment and theory is less than 0.1 eV. As for the fluorescence emission the TDDFT calculations underestimate the transition energy of about 0.45 eV. The discrepancy should be attributed to insufficient accuracy of the TDDFT optimization in the excited state. In the polar solvent environment, all the TDDFT/PCM approaches give the bathochromic (red) shift for the fluorescence emission and the hypsochromic (blue) shift for the optical absorption in accordance with the experimental observation. As for the fluorescence emission fairly good agreement with the experiment provides the hybrid approach being the combination of the TDDFT/PCM optimization with the semiempirical electronic structure calculations by PM3 method and solvation LM-ORF model predicting the emission energy in different solvents with the accuracy better than 0.06 eV.

  20. Quantitative DFT modeling of product concentration in organometallic reactions: Cu-mediated pentafluoroethylation of benzoic acid chlorides as a case study.

    Science.gov (United States)

    Jover, Jesús

    2017-11-08

    DFT calculations are widely used for computing properties, reaction mechanisms and energy profiles in organometallic reactions. A qualitative agreement between the experimental and the calculated results seems to usually be enough to validate a computational methodology but recent advances in computation indicate that a nearly quantitative agreement should be possible if an appropriate DFT study is carried out. Final percent product concentrations, often reported as yields, are by far the most commonly reported properties in experimental metal-mediated synthesis studies but reported DFT studies have not focused on predicting absolute product amounts. The recently reported stoichiometric pentafluoroethylation of benzoic acid chlorides (R-C 6 H 4 COCl) with [(phen)Cu(PPh 3 )C 2 F 5 ] (phen = 1,10-phenanthroline, PPh 3 = triphenylphosphine) has been used as a case study to check whether the experimental product concentrations can be reproduced by any of the most popular DFT approaches with high enough accuracy. To this end, the Gibbs energy profile for the pentafluoroethylation of benzoic acid chloride has been computed using 14 different DFT methods. These computed Gibbs energy profiles have been employed to build kinetic models predicting the final product concentration in solution. The best results are obtained with the D3-dispersion corrected B3LYP functional, which has been successfully used afterwards to model the reaction outcomes of other simple (R = o-Me, p-Me, p-Cl, p-F, etc.) benzoic acid chlorides. The product concentrations of more complex reaction networks in which more than one position of the substrate may be activated by the copper catalyst (R = o-Br and p-I) are also predicted appropriately.

  1. Can Bayesian Belief Networks help tackling conceptual model uncertainties in contaminated site risk assessment?

    DEFF Research Database (Denmark)

    Troldborg, Mads; Thomsen, Nanna Isbak; McKnight, Ursula S.

    different conceptual models may describe the same contaminated site equally well. In many cases, conceptual model uncertainty has been shown to be one of the dominant sources for uncertainty and is therefore essential to account for when quantifying uncertainties in risk assessments. We present here......A key component in risk assessment of contaminated sites is the formulation of a conceptual site model. The conceptual model is a simplified representation of reality and forms the basis for the mathematical modelling of contaminant fate and transport at the site. A conceptual model should...... a Bayesian Belief Network (BBN) approach for evaluating the uncertainty in risk assessment of groundwater contamination from contaminated sites. The approach accounts for conceptual model uncertainty by considering multiple conceptual models, each of which represents an alternative interpretation of the site...

  2. Coherent optical DFT-spread OFDM transmission using orthogonal band multiplexing.

    Science.gov (United States)

    Yang, Qi; He, Zhixue; Yang, Zhu; Yu, Shaohua; Yi, Xingwen; Shieh, William

    2012-01-30

    Coherent optical OFDM (CO-OFDM) combined with orthogonal band multiplexing provides a scalable and flexible solution for achieving ultra high-speed rate. Among many CO-OFDM implementations, digital Fourier transform spread (DFT-S) CO-OFDM is proposed to mitigate fiber nonlinearity in long-haul transmission. In this paper, we first illustrate the principle of DFT-S OFDM. We then experimentally evaluate the performance of coherent optical DFT-S OFDM in a band-multiplexed transmission system. Compared with conventional clipping methods, DFT-S OFDM can reduce the OFDM peak-to-average power ratio (PAPR) value without suffering from the interference of the neighboring bands. With the benefit of much reduced PAPR, we successfully demonstrate 1.45 Tb/s DFT-S OFDM over 480 km SSMF transmission.

  3. Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine

    Science.gov (United States)

    Srivastava, Santosh K.; Singh, Vipin B.

    2013-11-01

    Vibrational spectra and molecular structure of anhydrous caffeine have been systematically investigated by second order Moller-Plesset (MP2) perturbation theory and density functional theory (DFT) calculations. Vibrational assignments have been made and many previous ambiguous assignments in IR and Raman spectra are amended. The calculated DFT frequencies and intensities at B3LYP/6-311++G(2d,2p) level, were found to be in better agreement with the experimental values. It was found that DFT with B3LYP functional predicts harmonic vibrational wave numbers more close to experimentally observed value when it was performed on MP2 optimized geometry rather than DFT geometry. The calculated TD-DFT vertical excitation electronic energies of the valence excited states of anhydrous caffeine are found to be in consonance to the experimental absorption peaks.

  4. DFT study of the interaction between DOTA chelator and competitive alkali metal ions.

    Science.gov (United States)

    Frimpong, E; Skelton, A A; Honarparvar, B

    2017-09-01

    1, 4, 7, 10-tetraazacyclododecane-1, 4, 7, 10-tetracetic acid (DOTA) is an important chelator for radiolabeling of pharmaceuticals. The ability of alkali metals found in the body to complex with DOTA and compete with radio metal ions can alter the radiolabeling process. Non-covalent interactions between DOTA complexed with alkali metals Li + , Na + , K + and Rb + , are investigated with density functional theory using B3LYP and ωB97XD functionals. Conformational possibilities of DOTA were explored with a varying number of carboxylic pendant arms of DOTA in close proximity to the ions. It is found that the case in which four arms of DOTA are interacting with ions is more stable than other conformations. The objective of this study is to explore the electronic structure properties upon complexation of alkali metals Li + Na + , K + and Rb + with a DOTA chelator. Interaction energies, relaxation energies, entropies, Gibbs free energies and enthalpies show that the stability of DOTA, complexed with alkali metals decreases down the group of the periodic table. Implicit water solvation affects the complexation of DOTA-ions leading to decreases in the stability of the complexes. NBO analysis through the natural population charges and the second order perturbation theory, revealed a charge transfer between DOTA and alkali metals. Conceptual DFT-based properties such as HOMO/LUMO energies, ΔE HOMO-LUMO and chemical hardness and softness indicated a decrease in the chemical stability of DOTA-alkali metal complexes down the alkali metal series. This study serves as a guide to researchers in the field of organometallic chelators, particularly, radiopharmaceuticals in finding the efficient optimal match between chelators and various metal ions. Copyright © 2017 Elsevier Inc. All rights reserved.

  5. Asymmetric NHC-catalyzed aza-Diels-Alder reactions: Highly enantioselective route to α-amino acid derivatives and DFT calculations

    KAUST Repository

    Yang, Limin

    2014-08-01

    A facile N-heterocyclic carbene catalytic enantioselective aza-Diels-Alder reaction of oxodiazenes with α-chloroaldehydes as dienophile precursors is reported, with excellent enantioselectivity (ee > 99%) and excellent yield (up to 93%). DFT study showed that cis-TSa, formed from a top face approach of oxodiazene to cis-IIa, is the most favorable transition state and is consistent with the experimental observations. © 2014 American Chemical Society.

  6. Conceptualizing Terrorist Violence and Suicide Bombing

    Directory of Open Access Journals (Sweden)

    Murad Ismayilov

    2010-01-01

    Full Text Available This article presents an analysis of different approaches to terrorist violence, with a particular focus on suicide terrorism, using the above mentioned levels of analysis as a conceptual framework to organize this study. In doing so, the article focuses primarily on four selected studies: Khashan's theory of collective Palestinian frustration operating at individual and structural levels; Pape's strategic theory of suicide terrorism, Devji's notion of global jihad, and Hammes' conceptualization of suicide terrorism as one of the strategies of Fourth Generation Warfare, all studied at a strategic level. Drawing on these analyses, as well as on Tilly, this article attempts to address the question of whether suicide terrorism represents a "coherent phenomenon," and whether there is, or may be, a generalized pattern which could account for all possible causes of martyrdom operations.

  7. Conceptualizing the metaphors of drug abusers

    Directory of Open Access Journals (Sweden)

    Gyuró Monika

    2016-06-01

    Full Text Available The intention of this article is to demonstrate, within the framework of cognitive linguistics (Lakoff and Johnson, 1980a, how slang words associated with substance abuse are conceptualized via metaphors. This study analyses recreational drug slang terms found in the Drug Slang Dictionary in order to reveal categories of metaphors involved in drug users’ language. The results of the data analysis effectively reveal that, within a thematic approach, classes of metaphor are coded to enable connections between metaphorical concepts and drug addicts’ physiological experiences in order to present their personal meanings and cognitive processes. The study also involves drug addicts’ narratives to identify conceptual metaphors in their experiences. Notably, it is argued within this research that figurative language use is also connected to the cultural background of users to a great extent.

  8. PHENIX Conceptual Design Report

    Energy Technology Data Exchange (ETDEWEB)

    Nagamiya, Shoji; Aronson, Samuel H.; Young, Glenn R.; Paffrath, Leo

    1993-01-29

    The PHENIX Conceptual Design Report (CDR) describes the detector design of the PHENIX experiment for Day-1 operation at the Relativistic Heavy Ion Collider (RHIC). The CDR presents the physics capabilities, technical details, cost estimate, construction schedule, funding profile, management structure, and possible upgrade paths of the PHENIX experiment. The primary goals of the PHENIX experiment are to detect the quark-gluon plasma (QGP) and to measure its properties. Many of the potential signatures for the QGP are measured as a function of a well-defined common variable to see if any or all of these signatures show a simultaneous anomaly due to the formation of the QGP. In addition, basic quantum chromodynamics phenomena, collision dynamics, and thermodynamic features of the initial states of the collision are studied. To achieve these goals, the PHENIX experiment measures lepton pairs (dielectrons and dimuons) to study various properties of vector mesons, such as the mass, the width, and the degree of yield suppression due to the formation of the QGP. The effect of thermal radiation on the continuum is studied in different regions of rapidity and mass. The e[mu] coincidence is measured to study charm production, and aids in understanding the shape of the continuum dilepton spectrum. Photons are measured to study direct emission of single photons and to study [pi][sup 0] and [eta] production. Charged hadrons are identified to study the spectrum shape, production of antinuclei, the [phi] meson (via K[sup +]K[sup [minus

  9. CIT divertor conceptual design

    International Nuclear Information System (INIS)

    Wesley, J.C.; Sevier, D.L.

    1988-06-01

    A conceptual design of the divertor target assembly for the 1.75-m CIT baseline device has been developed. The divertor target assembly consists of four toroidal arrays of pyrolytic graphite plates that cover the inside surface of the ends of the vacuum vessel in the locations where the magnetic separatrices of the plasma intersect the vessel wall. During the course of the plasma discharge, the currents on the poloidal field coils that establish the plasma equilibrium are varied to sweep the separatrix strike locations across the divertor targets. This spreads the plasma heat loading over sufficient area to keep the peak target surface temperature within allowable limits. The required magnetic sweep (/+-/5 cm for the inside strike location and /+-/12 cm for the outside strike location) can be affected by programming either the external poloidal strike location) can be effected by programming either the external poloidal field (PF) coils or the internal PF control coils plus the external PF solenoid coils (PF1 and PF2). The ensuing variations in the elongation and triangularity of the plasma are modest, and fall within the ranges of plasma elongation and triangularity specified in the CIT General Requirements Document. 17 figs., 13 tabs

  10. CONCEPTUAL DESIGN REPORT

    Energy Technology Data Exchange (ETDEWEB)

    ROBINSON,K.

    2006-12-31

    Brookhaven National Laboratory has prepared a conceptual design for a world class user facility for scientific research using synchrotron radiation. This facility, called the ''National Synchrotron Light Source II'' (NSLS-II), will provide ultra high brightness and flux and exceptional beam stability. It will also provide advanced insertion devices, optics, detectors, and robotics, and a suite of scientific instruments designed to maximize the scientific output of the facility. Together these will enable the study of material properties and functions with a spatial resolution of {approx}1 nm, an energy resolution of {approx}0.1 meV, and the ultra high sensitivity required to perform spectroscopy on a single atom. The overall objective of the NSLS-II project is to deliver a research facility to advance fundamental science and have the capability to characterize and understand physical properties at the nanoscale, the processes by which nanomaterials can be manipulated and assembled into more complex hierarchical structures, and the new phenomena resulting from such assemblages. It will also be a user facility made available to researchers engaged in a broad spectrum of disciplines from universities, industries, and other laboratories.

  11. Business Model Innovation: An Integrative Conceptual Framework

    Directory of Open Access Journals (Sweden)

    Bernd Wirtz

    2017-01-01

    Full Text Available Purpose: The point of departure of this exploratory study is the gap between the increasing importance of business model innovation (BMI in science and management and the limited conceptual assistance available. Therefore, the study identi es and explores scattered BMI insights and deduces them into an integrative framework to enhance our understanding about this phenomenon and to present a helpful guidance for researchers and practitioners. Design/Methodology/Approach: The study identi es BMI insights through a literature-based investigation and consolidates them into an integrative BMI framework that presents the key elements and dimensions of BMI as well as their presumed relationships. Findings: The study enhances our understanding about the key elements and dimensions of BMI, presents further conceptual insights into the BMI phenomenon, supplies implications for science and management, and may serve as a helpful guidance for future research. Practical Implications: The presented framework provides managers with a tool to identify critical BMI issues and can serve as a conceptual BMI guideline. Research limitations: Given the vast amount of academic journals, it is unlikely that every applicable scienti c publication is included in the analysis. The illustrative examples are descriptive in nature, and thus do not provide empirical validity. Several implications for future research are provided. Originality/Value: The study’s main contribution lies in the unifying approach of the dispersed BMI knowledge. Since our understanding of BMI is still limited, this study should provide the necessary insights and conceptual assistance to further develop the concept and guide its practical application.

  12. CONCEPTUAL METAPHORS IN BASKETBALL DISCOURSE

    Directory of Open Access Journals (Sweden)

    Reda Toleikienė

    2013-04-01

    Full Text Available This article presents part of the research performed within the scope of the national project “Conceptual Metaphors in Public Discourse,”1 financed by the Research Council of Lithuania. The aim of the present paper is to analyze conceptual metaphors in the discourse of the European Basketball Championship which took place in Kaunas, Lithuania in 2011, as well as to determine the source concepts. The analysis allows certain features of the images which are used while conceptualizing the entities related to basketball to be described. The metaphorical collocations drawn from the Lithuanian language corpora and web portals (www.delfi.lt and www.lrytas.lt were selected and analyzed from 31 August 2011 to 18 September 2011. A conceptual metaphor is defined as an interaction of two conceptual fields (source and target concepts. On the basis of the analyzed conceptual sayings, the reconstructed conceptual metaphors proved that the most prolific metaphors are of war, ontology, and scale. In basketball discourse, the war metaphor is characterized by the fact that the image of sport is war is supplemented by other source concepts (e.g.,a person, a building, a thing, a material, a scale. The features of two or sometimes even three source concepts are ascribed to the target concept.

  13. Electrocatalytic aerobic epoxidation of alkenes: Experimental and DFT investigation

    International Nuclear Information System (INIS)

    Magdesieva, Tatiana V.; Borisova, Nataliya E.; Dolganov, Alexander V.; Ustynyuk, Yuri A.

    2012-01-01

    A new method for electrocatalytic aerobic epoxidation of alkenes catalyzed by binuclear Cu(II) complexes with azomethine ligands based on 2,6-diformyl-4-tert-butylphenol is described. In acetonitrile–water (5%), at the potential of Cu II /Cu I redox couple (–0.8 V vs. Ag/AgCl/KCl) at room temperature the epoxide is obtained in an average yield of around 50%. Contrary to the majority of known epoxidations, no strong oxidants are involved and no free hydrogen peroxide is formed in the reaction, thus making it ecologically friendly. The DFT quantum-chemical modeling of the reaction mechanism revealed that a copper hydroperoxo-complex rather than hydrogen peroxide or a copper oxo-complex oxidizes alkene. The process is very selective since neither products of hydroxylation of benzene ring in styrene nor of allylic oxidation of cyclohexene were detected.

  14. Unbiased structural search of small copper clusters within DFT

    International Nuclear Information System (INIS)

    Cogollo-Olivo, Beatriz H.; Seriani, Nicola; Montoya, Javier A.

    2015-01-01

    Highlights: • We have been able to identify novel metastable structures for small Cu clusters. • We have shown that a linear structure reported for Cu_3 is actually a local maximum. • Some of the structures reported in literature are actually unstable within DFT. • Some of the isomer structures found shows the limits of educated guesses. - Abstract: The atomic structure of small Cu clusters with 3–6 atoms has been investigated by density functional theory and random search algorithm. New metastable structures have been found that lie merely tens of meV/atom above the corresponding ground state, and could therefore be present at thermodynamic equilibrium at room temperature or slightly above. Moreover, we show that the previously proposed linear configuration for Cu_3 is in fact a local maximum of the energy. Finally, we argue that the random search algorithm also provides qualitative information about the attraction basin of each structure in the energy landscape.

  15. Doped phosphorene for hydrogen capture: A DFT study

    Science.gov (United States)

    Zhang, Hong-ping; Hu, Wei; Du, Aijun; Lu, Xiong; Zhang, Ya-ping; Zhou, Jian; Lin, Xiaoyan; Tang, Youhong

    2018-03-01

    Hydrogen capture and storage is the core of hydrogen energy application. With its high specific surface area, direct bandgap, and variety of potential applications, phosphorene has attracted much research interest. In this study, density functional theory (DFT) is utilized to study the interactions between doped phosphorenes and hydrogen molecules. The effects of different dopants and metallic or nonmetallic atoms on phosphorene/hydrogen interactions is systematically studied by adsorption energy, electron density difference, partial density of states analysis, and Hirshfeld population. Our results indicate that the metallic dopants Pt, Co, and Ni can help to improve the hydrogen capture ability of phosphorene, whereas the nonmetallic dopants have no effect on it. Among the various metallic dopants, Pt performs very differently, such that it can help to dissociate H2 on phosphorene. Specified doped phosphorene could be a promising candidate for hydrogen storage, with behaviors superior to those of intrinsic graphene sheet.

  16. Charge transfer properties of pentacene adsorbed on silver: DFT study

    Energy Technology Data Exchange (ETDEWEB)

    N, Rekha T.; Rajkumar, Beulah J. M., E-mail: beulah-rajkumar@yahoo.co.in [PG & Research Department of Physics, Lady Doak College, Madurai 625002 (India)

    2015-06-24

    Charge transfer properties of pentacene adsorbed on silver is investigated using DFT methods. Optimized geometry of pentacene after adsorption on silver indicates distortion in hexagonal structure of the ring close to the silver cluster and deviations in co-planarity of carbon atoms due to the variations in bond angles and dihedral angles. Theoretically simulated absorption spectrum has a symmetric surface plasmon resonance peak around 486nm corresponding to the transfer of charge from HOMO-2 to LUMO. Theoretical SERS confirms the process of adsorption, tilted orientation of pentacene on silver surface and the charge transfers reported. Localization of electron density arising from redistribution of electrostatic potential together with a reduced bandgap of pentacene after adsorption on silver suggests its utility in the design of electro active organic semiconducting devices.

  17. 3D-FT MRI of the facial nerve

    International Nuclear Information System (INIS)

    Girard, N.; Raybaud, C.; Poncet, M.

    1994-01-01

    Contrast-enhanced 3D-FT MRI of the intrapetrous facial nerve was obtained in 38 patients with facial nerve disease, using a 1.0 T magnet and fast gradient-echo acquisition sequences. Contiguous millimetric sections were obtained, which could be reformatted in any desired plane. Acutely ill patients, were examined within the first 2 months, included: 24 with Bell's palsy and 6 with other acute disorders (Herpes zoster, trauma, neuroma, meningeal metastasis, middle ear granuloma). Six patients investigated more than a year after the onset of symptoms included 3 with congenital cholesteatoma, 2 with neuromas and one with a chronic Bell's palsy. The lesion was found incidentally in two cases (a suspected neurofibroma and a presumed drop metastasis from an astrocytoma). Patients with tumours had nodular, focally-enhancing lesions, except for the leptomeningeal metastasis in which the enhancement was linear. Linear, diffuse contrast enhancement of the facial nerve was found in trauma, and in the patient with a middle ear granuloma. Of the 24 patients with an acute Bell's palsy 15 exhibited linear contrast enhancement of the facial nerve. Three of these were lost to follow-up, but correlation of clinical outcome and contrast enhancement showed that only 4 of the 11 patients who made a complete recovery and all 10 patients with incomplete recovery demonstrated enhancement. Possible explanations for these findings are suggested by pathological data from the literature. 3D-FT imaging of the facial nerve thus yields direct information about the of the nerve condition and defines the morphological abnormalities. It can also demonstrate contrast enhancement which seems to have some prognostic value in acute idiopathic Bell's palsy. (orig.)

  18. 3D-FT MRI of the facial nerve

    Energy Technology Data Exchange (ETDEWEB)

    Girard, N. (Neuroradiology, Hopital Nord, 13 Marseille (France)); Raybaud, C. (Neuroradiology, Hopital Nord, 13 Marseille (France)); Poncet, M. (Neuroradiology, Hopital Nord, 13 Marseille (France))

    1994-08-01

    Contrast-enhanced 3D-FT MRI of the intrapetrous facial nerve was obtained in 38 patients with facial nerve disease, using a 1.0 T magnet and fast gradient-echo acquisition sequences. Contiguous millimetric sections were obtained, which could be reformatted in any desired plane. Acutely ill patients, were examined within the first 2 months, included: 24 with Bell's palsy and 6 with other acute disorders (Herpes zoster, trauma, neuroma, meningeal metastasis, middle ear granuloma). Six patients investigated more than a year after the onset of symptoms included 3 with congenital cholesteatoma, 2 with neuromas and one with a chronic Bell's palsy. The lesion was found incidentally in two cases (a suspected neurofibroma and a presumed drop metastasis from an astrocytoma). Patients with tumours had nodular, focally-enhancing lesions, except for the leptomeningeal metastasis in which the enhancement was linear. Linear, diffuse contrast enhancement of the facial nerve was found in trauma, and in the patient with a middle ear granuloma. Of the 24 patients with an acute Bell's palsy 15 exhibited linear contrast enhancement of the facial nerve. Three of these were lost to follow-up, but correlation of clinical outcome and contrast enhancement showed that only 4 of the 11 patients who made a complete recovery and all 10 patients with incomplete recovery demonstrated enhancement. Possible explanations for these findings are suggested by pathological data from the literature. 3D-FT imaging of the facial nerve thus yields direct information about the of the nerve condition and defines the morphological abnormalities. It can also demonstrate contrast enhancement which seems to have some prognostic value in acute idiopathic Bell's palsy. (orig.)

  19. PHENIX Conceptual Design Report

    International Nuclear Information System (INIS)

    1993-01-01

    The PHENIX Conceptual Design Report (CDR) describes the detector design of the PHENIX experiment for Day-1 operation at the Relativistic Heavy Ion Collider (RHIC). The CDR presents the physics capabilities, technical details, cost estimate, construction schedule, funding profile, management structure, and possible upgrade paths of the PHENIX experiment. The primary goals of the PHENIX experiment are to detect the quark-gluon plasma (QGP) and to measure its properties. Many of the potential signatures for the QGP are measured as a function of a well-defined common variable to see if any or all of these signatures show a simultaneous anomaly due to the formation of the QGP. In addition, basic quantum chromodynamics phenomena, collision dynamics, and thermodynamic features of the initial states of the collision are studied. To achieve these goals, the PHENIX experiment measures lepton pairs (dielectrons and dimuons) to study various properties of vector mesons, such as the mass, the width, and the degree of yield suppression due to the formation of the QGP. The effect of thermal radiation on the continuum is studied in different regions of rapidity and mass. The eμ coincidence is measured to study charm production, and aids in understanding the shape of the continuum dilepton spectrum. Photons are measured to study direct emission of single photons and to study π 0 and η production. Charged hadrons are identified to study the spectrum shape, production of antinuclei, the φ meson (via K + K - decay), jets, and two-boson correlations. The measurements are made down to small cross sections to allow the study of high p T spectra, and J/ψ and Υ production. The PHENIX collaboration consists of over 300 scientists, engineers, and graduate students from 43 institutions in 10 countries. This large international collaboration is supported by US resources and significant foreign resources

  20. Conceptual problem solving in high school physics

    Science.gov (United States)

    Docktor, Jennifer L.; Strand, Natalie E.; Mestre, José P.; Ross, Brian H.

    2015-12-01

    Problem solving is a critical element of learning physics. However, traditional instruction often emphasizes the quantitative aspects of problem solving such as equations and mathematical procedures rather than qualitative analysis for selecting appropriate concepts and principles. This study describes the development and evaluation of an instructional approach called Conceptual Problem Solving (CPS) which guides students to identify principles, justify their use, and plan their solution in writing before solving a problem. The CPS approach was implemented by high school physics teachers at three schools for major theorems and conservation laws in mechanics and CPS-taught classes were compared to control classes taught using traditional problem solving methods. Information about the teachers' implementation of the approach was gathered from classroom observations and interviews, and the effectiveness of the approach was evaluated from a series of written assessments. Results indicated that teachers found CPS easy to integrate into their curricula, students engaged in classroom discussions and produced problem solutions of a higher quality than before, and students scored higher on conceptual and problem solving measures.

  1. Conceptual problem solving in high school physics

    Directory of Open Access Journals (Sweden)

    Jennifer L. Docktor

    2015-09-01

    Full Text Available Problem solving is a critical element of learning physics. However, traditional instruction often emphasizes the quantitative aspects of problem solving such as equations and mathematical procedures rather than qualitative analysis for selecting appropriate concepts and principles. This study describes the development and evaluation of an instructional approach called Conceptual Problem Solving (CPS which guides students to identify principles, justify their use, and plan their solution in writing before solving a problem. The CPS approach was implemented by high school physics teachers at three schools for major theorems and conservation laws in mechanics and CPS-taught classes were compared to control classes taught using traditional problem solving methods. Information about the teachers’ implementation of the approach was gathered from classroom observations and interviews, and the effectiveness of the approach was evaluated from a series of written assessments. Results indicated that teachers found CPS easy to integrate into their curricula, students engaged in classroom discussions and produced problem solutions of a higher quality than before, and students scored higher on conceptual and problem solving measures.

  2. Localized-overlap approach to calculations of intermolecular interactions

    Science.gov (United States)

    Rob, Fazle

    Symmetry-adapted perturbation theory (SAPT) based on the density functional theory (DFT) description of the monomers [SAPT(DFT)] is one of the most robust tools for computing intermolecular interaction energies. Currently, one can use the SAPT(DFT) method to calculate interaction energies of dimers consisting of about a hundred atoms. To remove the methodological and technical limits and extend the size of the systems that can be calculated with the method, a novel approach has been proposed that redefines the electron densities and polarizabilities in a localized way. In the new method, accurate but computationally expensive quantum-chemical calculations are only applied for the regions where it is necessary and for other regions, where overlap effects of the wave functions are negligible, inexpensive asymptotic techniques are used. Unlike other hybrid methods, this new approach is mathematically rigorous. The main benefit of this method is that with the increasing size of the system the calculation scales linearly and, therefore, this approach will be denoted as local-overlap SAPT(DFT) or LSAPT(DFT). As a byproduct of developing LSAPT(DFT), some important problems concerning distributed molecular response, in particular, the unphysical charge-flow terms were eliminated. Additionally, to illustrate the capabilities of SAPT(DFT), a potential energy function has been developed for an energetic molecular crystal of 1,1-diamino-2,2-dinitroethylene (FOX-7), where an excellent agreement with the experimental data has been found.

  3. Theoretical Study of 1,3-Dipolar Cycloadditions Regioselectivity of Benzyl Azide with Glycosyl-O Acetylene Using Density Functional Theory (DFT

    Directory of Open Access Journals (Sweden)

    Adib Ghaleb

    2017-12-01

    Full Text Available A theoretical study of 1,3-cycloaddition has been carried out using density functional theory (DFT methods at the B3LYP/6-31G* level. The regioselectivity of the reaction have been clarified through different theoretical approaches: Case of a Two-Center Process (Domingo approach, HSAB principle (Gazquez and Mendez approach, and the activation energy calculations. The analysis of results shows that the reaction takes place along concerted asynchronous mechanism and the isomer meta is favored, in agreement with the experiment results. DOI: http://dx.doi.org/10.17807/orbital.v9i5.1017 

  4. Conceptual Models in Health Informatics Research: A Literature Review and Suggestions for Development.

    Science.gov (United States)

    Gray, Kathleen; Sockolow, Paulina

    2016-02-24

    Contributing to health informatics research means using conceptual models that are integrative and explain the research in terms of the two broad domains of health science and information science. However, it can be hard for novice health informatics researchers to find exemplars and guidelines in working with integrative conceptual models. The aim of this paper is to support the use of integrative conceptual models in research on information and communication technologies in the health sector, and to encourage discussion of these conceptual models in scholarly forums. A two-part method was used to summarize and structure ideas about how to work effectively with conceptual models in health informatics research that included (1) a selective review and summary of the literature of conceptual models; and (2) the construction of a step-by-step approach to developing a conceptual model. The seven-step methodology for developing conceptual models in health informatics research explained in this paper involves (1) acknowledging the limitations of health science and information science conceptual models; (2) giving a rationale for one's choice of integrative conceptual model; (3) explicating a conceptual model verbally and graphically; (4) seeking feedback about the conceptual model from stakeholders in both the health science and information science domains; (5) aligning a conceptual model with an appropriate research plan; (6) adapting a conceptual model in response to new knowledge over time; and (7) disseminating conceptual models in scholarly and scientific forums. Making explicit the conceptual model that underpins a health informatics research project can contribute to increasing the number of well-formed and strongly grounded health informatics research projects. This explication has distinct benefits for researchers in training, research teams, and researchers and practitioners in information, health, and other disciplines.

  5. Conceptual thinking of uneducated adults

    Directory of Open Access Journals (Sweden)

    Pavlović Zoran

    2006-01-01

    Full Text Available The starting point of this paper is Vygotsky's thesis that the prerequisite of conceptual thinking and concepts in general is the systematic influence upon the child effectuated by his/her inclusion into the process of education. The aim of this work is to examine characteristics of conceptual thinking of people who have not attended school, by which they have been devoid of formative role of education. Four different methods for examination of conceptual development have been used on the sample consisting of seventeen respondents who have not attended school. The results state that the majority of respondents have not demonstrated that they master the concepts on the highest level of development in none of these four methods. However, some respondents in some tests and some individual tasks within the tests show some characteristics of the high level of the conceptual thinking development.

  6. Conceptual design of RFC reactor

    International Nuclear Information System (INIS)

    Kumazawa, R.; Adati, K.; Hatori, T.; Ichimura, M.; Obayashi, H.; Okamura, S.; Sato, T.; Watari, T.; Emmert, G.A.

    1982-01-01

    A parametic analysis and a preliminary conceptual design for RFC reactor (including cusp field) with and without alpha particle heating are described. Steady state operations can be obtained for various RF ponderomotive potential in cases of alpha particle heating. (author)

  7. Conceptual maps as evaluation strategy

    Directory of Open Access Journals (Sweden)

    Dionísio Borsato

    2007-03-01

    Full Text Available The following work shows the conceptual map as an evaluation tool. In this study, an opening text was used as a previous organizer, with a theme related to the students’ daily lives. The developed activity consisted in elaborating conceptual maps before and after the experimental works. The evaluation was applied to 21 students of the 1st grade and 22 of the 3rd grade of High School. The elaborated maps were scored according to hierarchy, propositions, linking words, cross linking and examples. The classification of the maps elaborated before and after the experimental activity, was obtained having as a parameter, a referential conceptual map. In this classification many differences were observed between the first and second maps of both grades and among the groups. The elaboration of conceptual maps showed great potential as evaluation resources.

  8. Conceptualizations of professional competencies in school health promotion

    DEFF Research Database (Denmark)

    Carlsson, Monica Susanne

    2016-01-01

    by a theoretical perspective on health promotion agency and professional competencies to identify core competency domains and elements. This is followed by a discussion of focus, gaps, and links in conceptualizations of competency domains and elements. Findings: The synthesis identifies five core competency...... delineates an overall professional competency model for SHP, discusses the specific demands on professional competencies within this field in relation to this model, and addresses three critical gaps in the conceptualizations of competency. Keywords: Professionals, competence, school health promotion Paper......Purpose: The purpose of the paper is to contribute to the conceptualization and discussion of professional competencies needed for supporting the development of the whole-school approach in school health promotion (SHP). Design: The paper is based a conceptual synthesis of literature, guided...

  9. Conceptualizations of professional competencies in school health promotion

    DEFF Research Database (Denmark)

    Carlsson, Monica Susanne

    2016-01-01

    Purpose: The purpose of the paper is to contribute to the conceptualization and discussion of professional competencies needed for supporting the development of the whole-school approach in school health promotion (SHP). Design: The paper is based a conceptual synthesis of literature, guided...... delineates an overall professional competency model for SHP, discusses the specific demands on professional competencies within this field in relation to this model, and addresses three critical gaps in the conceptualizations of competency. Keywords: Professionals, competence, school health promotion Paper...... by a theoretical perspective on health promotion agency and professional competencies to identify core competency domains and elements. This is followed by a discussion of focus, gaps, and links in conceptualizations of competency domains and elements. Findings: The synthesis identifies five core competency...

  10. Conceptualizations of professional competencies in school health promotion

    DEFF Research Database (Denmark)

    Carlsson, Monica Susanne

    2016-01-01

    Purpose: The purpose of the paper is to contribute to the conceptualization and discussion of professional competencies needed for supporting the development of the whole-school approach in school health promotion (SHP). Design: The paper is based a conceptual synthesis of literature, guided...... by a theoretical perspective on health promotion agency and professional competencies to identify core competency domains and elements. This is followed by a discussion of focus, gaps, and links in conceptualizations of competency domains and elements. Findings: The synthesis identifies five core competency...... domains: 1) policy-development, 2) organizational development, 3) professional development, 4) development of students’ learning, and 5) development of health promotion activities. Three critical gaps in the conceptualizations of competency domains and elements are identified and discussed: 1...

  11. Reciprocity in therapeutic relationships: A conceptual review.

    Science.gov (United States)

    Sandhu, Sima; Arcidiacono, Eleonora; Aguglia, Eugenio; Priebe, Stefan

    2015-12-01

    Reciprocity has generally been understood as a process of giving and taking, within an exchange of emotions or services, and has long been recognized as a central part of human life. However, an understanding of reciprocity in professional helping relationships has seldom received attention, despite movements in mental health care towards more collaborative approaches between service users and professionals. In this review, a systematic search of the published papers was conducted in order to explore how reciprocity is conceptualized and understood as part of the dyadic therapeutic relationship between professionals and service users. Eleven papers met our inclusion criteria and a narrative synthesis was used to synthesize the key concepts of reciprocity. The concepts of: 'dynamic equilibrium', 'shared affect', 'asymmetric alliance', and 'recognition as a fellow human being' were recurrent in understandings of reciprocity in professional contexts. These conceptualizations of reciprocity were also linked to specific behavioural and psychological processes. The findings suggest that reciprocity may be conceptualized and incorporated as a component of mental health care, with recurrent and observable processes which may be harnessed to promote positive outcomes for service users. To this end, we make recommendations for further research to progress and develop reciprocal processes in mental health care. © 2015 Australian College of Mental Health Nurses Inc.

  12. Conceptualizing suffering and pain.

    Science.gov (United States)

    Bueno-Gómez, Noelia

    2017-09-29

    This article aims to contribute to a better conceptualization of pain and suffering by providing non-essential and non-naturalistic definitions of both phenomena. Contributions of classical evidence-based medicine, the humanistic turn in medicine, as well as the phenomenology and narrative theories of suffering and pain, together with certain conceptions of the person beyond them (the mind-body dichotomy, Cassel's idea of persons as "intact beings") are critically discussed with such purpose. A philosophical methodology is used, based on the review of existent literature on the topic and the argumentation in favor of what are found as better definitions of suffering and pain. Pain can be described in neurological terms but cognitive awareness, interpretation, behavioral dispositions, as well as cultural and educational factors have a decisive influence on pain perception. Suffering is proposed to be defined as an unpleasant or even anguishing experience, severely affecting a person at a psychophysical and existential level. Pain and suffering are considered unpleasant. However, the provided definitions neither include the idea that pain and suffering can attack and even destroy the self nor the idea that they can constructively expand the self; both perspectives can b e equally useful for managing pain and suffering, but they are not defining features of the same. Including the existential dimension in the definition of suffering highlights the relevance of suffering in life and its effect on one's own attachment to the world (including personal management, or the cultural and social influences which shape it). An understanding of pain and suffering life experiences is proposed, meaning that they are considered aspects of a person's life, and the self is the ever-changing sum of these (and other) experiences. The provided definitions will be useful to the identification of pain and suffering, to the discussion of how to relieve them, and to a better understanding

  13. Influence of Exchange-Correlation Functional in the Calculations of Vertical Excitation Energies of Halogenated Copper Phthalocyanines using Time-Dependent Density Functional Theory (TD-DFT)

    International Nuclear Information System (INIS)

    Lee, Sang Uck

    2013-01-01

    The accurate prediction of vertical excitation energies is very important for the development of new materials in the dye and pigment industry. A time-dependent density functional theory (TD-DFT) approach coupled with 22 different exchange-correlation functionals was used for the prediction of vertical excitation energies in the halogenated copper phthalocyanine molecules in order to find the most appropriate functional and to determine the accuracy of the prediction of the absorption wavelength and observed spectral shifts. Among the tested functional, B3LYP functional provides much more accurate vertical excitation energies and UV-vis spectra. Our results clearly provide a benchmark calibration of the TD-DFT method for phthalocyanine based dyes and pigments used in industry

  14. Partial vs. integer electron transfer in molecular assemblies: On the importance of multideterminant theoretical description and the necessity to find a solution within DFT

    Energy Technology Data Exchange (ETDEWEB)

    Geskin, Victor; Cornil, Jérôme [Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, B-7000 Mons (Belgium); Stadler, Robert [Department of Physical Chemistry, University of Vienna, Sensengasse 8/7, A-1090 Vienna (Austria)

    2015-01-22

    Nonequilibrium Green's function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent tunneling (CT) regime. However, the applicability of these methods for transport in the Coulomb blockade (CB) regime is questionable. For a molecular assembly model, with multideterminant calculations as a benchmark, we show how a closed-shell ansatz, the usual ingredient of mean-field methods, fails to properly describe the step like electron-transfer characteristic in weakly coupled systems. Detailed analysis of this misbehavior allows us to propose a practical scheme to extract the addition energies in the CB regime for single-molecule junctions from NEGF DFT within the local-density approximation (closed shell). We show also that electrostatic screening effects are taken into account within this simple approach.

  15. Intercultural communication: conceptual delimitations

    Directory of Open Access Journals (Sweden)

    Stela SPÎNU

    2018-06-01

    Full Text Available In an era of interference, intercultural communication is timely and advisable. The article analyzes the relation between communication/ language and culture. Starting from a description of different approaches and models of the concept of culture that have influenced and still influence the intercultural communication, and a description of the linguistic theories regarding the relation between language and culture.

  16. On the potential of zero-tail DFT-spread-OFDM in 5G networks

    DEFF Research Database (Denmark)

    Berardinelli, Gilberto; Tavares, Fernando Menezes Leitão; Sørensen, Troels Bundgaard

    2014-01-01

    Zero-tail Discrete Fourier Transform -spread OFDM (ZT DFT-s-OFDM) modulation allows to dynamically cope with the delay spread of the multipath channel, thus avoiding the limitations of hard-coded Cyclic Prefix (CP). In this paper, we discuss the potential of ZT DFT-s-OFDM modulation for the envis......, possibility of adopting unified radio numerology among different cells, reduced latency and support of agile link direction switching. The robustness of ZT DFT-s-OFDM towards non-idealities such as phase noise and non-linear power amplifier is also discussed....

  17. CONCEPTUAL DELIMITATIONS ON SUSTAINABLE DEVELOPMENT

    Directory of Open Access Journals (Sweden)

    Ienciu Ionel-Alin

    2013-07-01

    Full Text Available Sustainable development is a model for resource use meant to satisfy human needs, without polluting the environment, so that these needs can be satisfied not only in the present, but in the future as well. It is a concept of nowadays with no generally accepted definition, placing environment first and foremost, aiming at implementing the environmental policies in all structures and at all economic levels. Within the present study we have aimed at creating a conceptual delimitation on sustainable development, sustainability and socialresponsibility, concepts of present interest, that tend to become a mystery for the academic community and practitioners by their variety and complexity of approaches. During our scientific endeavor we believe that social responsibility is the foundation of sustainable development. Sustainable development is a concept used especially at macro-economic level, while social responsibility is used at entity level and incorporates the economic, environmental and social dimension, which has a voluntary character and tries to respond to the information needs of the society and other stakeholders. Sustainability at the entity\\'s level is the goal or final objective of sustainable development – satisfaction of present needs without compromising the possibility for future generations to satisfy their own needs, while social responsibility is an intermediate phase of sustainability wherein entities try to balance the economic, social and environmental dimension. Thus, we can state we include ourselves within social corporatism, slightly close to social institutionalism, which is characteristic to developed countries, giving a particular importance to social contract and relations between entity and society. We believe that in Romania, a POSDRU funded project should be regarded as a legal person with social values, which must be based on sustainable development and to promote, besides legal liability of automatically deriving

  18. A conceptual framework for noise reduction

    CERN Document Server

    Benesty, Jacob

    2015-01-01

    Though noise reduction and speech enhancement problems have been studied for at least five decades, advances in our understanding and the development of reliable algorithms are more important than ever, as they support the design of tailored solutions for clearly defined applications. In this work, the authors propose a conceptual framework that can be applied to the many different aspects of noise reduction, offering a uniform approach to monaural and binaural noise reduction problems, in the time domain and in the frequency domain, and involving a single or multiple microphones. Moreover, the derivation of optimal filters is simplified, as are the performance measures used for their evaluation.

  19. Transregionalism: Problems of Terminology and Conceptualization

    Directory of Open Access Journals (Sweden)

    D. A. Kuznetsov

    2016-01-01

    Full Text Available Today’s world is witnessing the remarkable development of transregional ties between distinct regions and powers within the international system evolving towards multipolarity. However, the essence of transregionalism remains understudied to the extent that there is no clear consensus for which terminology should be used to define this phenomenon. The article compares existing approaches to transregionalism conceptualization, analyzes the differences in the use of terms, and discusses the global impact of transregional relations on world politics and economy. The author advocates a term transregionalism (instead of interregionalism, crossregionalism, macroregionalization etc. and suggests its definition.

  20. Conceptual Framework To Extend Life Cycle Assessment ...

    Science.gov (United States)

    Life Cycle Assessment (LCA) is a decision-making tool that accounts for multiple impacts across the life cycle of a product or service. This paper presents a conceptual framework to integrate human health impact assessment with risk screening approaches to extend LCA to include near-field chemical sources (e.g., those originating from consumer products and building materials) that have traditionally been excluded from LCA. A new generation of rapid human exposure modeling and high-throughput toxicity testing is transforming chemical risk prioritization and provides an opportunity for integration of screening-level risk assessment (RA) with LCA. The combined LCA and RA approach considers environmental impacts of products alongside risks to human health, which is consistent with regulatory frameworks addressing RA within a sustainability mindset. A case study is presented to juxtapose LCA and risk screening approaches for a chemical used in a consumer product. The case study demonstrates how these new risk screening tools can be used to inform toxicity impact estimates in LCA and highlights needs for future research. The framework provides a basis for developing tools and methods to support decision making on the use of chemicals in products. This paper presents a conceptual framework for including near-field exposures into Life Cycle Assessment using advanced human exposure modeling and high-throughput tools