[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.

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

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.

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

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…

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 ...

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.

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.

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.

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.

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.

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

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.

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…

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.

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.

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.

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.

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.

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

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.

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

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.

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.

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…

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.

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

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.

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)

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.

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...

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

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.

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.

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.

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.

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.

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.

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

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).

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

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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.

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.

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.

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.

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

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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.

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...

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)

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.

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…

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,

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

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.

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

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.

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.

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...

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.

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…

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…

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.

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

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

Comparison of discrete Fourier transform (DFT) and principal component analysis/DFT as forecasting tools for absorbance time series received by UV-visible probes installed in urban sewer systems.

Science.gov (United States)

Plazas-Nossa, Leonardo; Torres, Andrés

2014-01-01

The objective of this work is to introduce a forecasting method for UV-Vis spectrometry time series that combines principal component analysis (PCA) and discrete Fourier transform (DFT), and to compare the results obtained with those obtained by using DFT. Three time series for three different study sites were used: (i) Salitre wastewater treatment plant (WWTP) in Bogotá; (ii) Gibraltar pumping station in Bogotá; and (iii) San Fernando WWTP in Itagüí (in the south part of Medellín). Each of these time series had an equal number of samples (1051). In general terms, the results obtained are hardly generalizable, as they seem to be highly dependent on specific water system dynamics; however, some trends can be outlined: (i) for UV range, DFT and PCA/DFT forecasting accuracy were almost the same; (ii) for visible range, the PCA/DFT forecasting procedure proposed gives systematically lower forecasting errors and variability than those obtained with the DFT procedure; and (iii) for short forecasting times the PCA/DFT procedure proposed is more suitable than the DFT procedure, according to processing times obtained.

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

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…

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.

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.

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.

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.

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).

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.

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.

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.

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

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.

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.

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.

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.

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.

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.

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

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.

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

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

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.

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.

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…

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

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...

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

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.

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.

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.

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...

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…

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…

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....

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.

Experimental and DFT study of thiol-stabilized Pt/CNTs catalysts.

Science.gov (United States)

Li, L; Chen, S G; Wei, Z D; Qi, X Q; Xia, M R; Wang, Y Q

2012-12-28

Using a combination of experiments and density functional theory (DFT) calculations, we explored the mechanisms of the stabilization effect of the thiolized (-SH) group on the Pt/SH-CNTs catalyst. Pt particles supported on the hydroxyl functionalized CNTs (Pt/OH-CNTs) are synthesized as a baseline for comparison. Experimentally, the platinum on OH-CNTs has a stronger tendency for aggregation than that on SH-CNTs. The differences in the oxidation resistance, migration activation energy, and corrosion resistance between the Pt/SH-CNTs and Pt/OH-CNTs are calculated using DFT. The DFT calculations indicate that the -SH group enhances the oxidation resistance of the Pt cluster and CNTs and restricts Pt migration on the CNTs. DFT calculations also suggest that the enhanced stability of Pt/SH-CNTs originates from the increased interaction between Pt and SH-CNTs and the depressed d-band center of the Pt NPs. Thus, the functional groups on the CNTs used for stabilization of supported Pt NPs should provide a deposit and anchor site for Pt NPs and maintain the perfect structure of CNTs rather than destroying it.

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.

Exploring the structure-activity relations of N-carbethoxyphthalimide by combining FTIR, FT-Raman and NMR spectroscopy with DFT electronic structure method.

Science.gov (United States)

Arjunan, V; Govindaraja, S Thillai; Ravindran, P; Mohan, S

2014-01-01

The complete vibrational assignment and analysis of N-carbethoxyphthalimide were carried out using the experimental FTIR and FT-Raman data in the range 4000-450 and 4000-100 cm(-1), respectively along with quantum chemical studies of the compound using DFT-B3LYP gradient calculations employing the 6-31G**, 6-311++G** and cc-pVDZ basis sets. The 1H (400 MHz; CDCl3) and 13C (100 MHz;CDCl3) nuclear magnetic resonance (NMR) spectra were also recorded. Due to the partial ionic nature of the carbonyl group, the carbon atoms C1 and C3 in NCEP show downfield effect and the corresponding observed chemical shift of both are observed at 163.76 ppm and the carbon atom C16 in the carbethoxy group also give signal in the downfield at 148.45 ppm. The active sites are determined by molecular electrostatic potential. The possible electronic transitions are determined by HOMO and LUMO orbital shapes and their energies. The structure-chemical reactivity relations of the compound were determined through chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods. Copyright © 2013 Elsevier B.V. All rights reserved.

Explosive and pollutant TNP detection by structurally flexible SOFs: DFT-D3, TD-DFT study and in vitro recognition

Energy Technology Data Exchange (ETDEWEB)

Ghosh, Pritam [Surface Engineering & Tribology Group, CSIR-Central Mechanical Engineering Research Institute, Mahatma Gandhi Avenue, Burdwan, Durgapur 713209, West Bengal (India); Chemistry Department, Jadavpur University, Kolkata 32, West Bengal (India); Roy, Partha [Chemistry Department, Jadavpur University, Kolkata 32, West Bengal (India); Ghosh, Ananta [Chemistry Department, Burdwan Raj College, The University of Burdwan, West Bengal (India); Jana, Saibal [Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur 721 302 (India); Murmu, Naresh Chandra [Surface Engineering & Tribology Group, CSIR-Central Mechanical Engineering Research Institute, Mahatma Gandhi Avenue, Burdwan, Durgapur 713209, West Bengal (India); Mukhopadhyay, Subhra Kanti [Department of Microbiology, The University of Burdwan, Burdwan 713104 (India); Banerjee, Priyabrata, E-mail: pr_banerjee@cmeri.res.in [Surface Engineering & Tribology Group, CSIR-Central Mechanical Engineering Research Institute, Mahatma Gandhi Avenue, Burdwan, Durgapur 713209, West Bengal (India); Academy of Scientific and Innovative Research at CSIR-Central Mechanical Engineering Research Institute (CMERI), Mahatma Gandhi Avenue, Durgapur 713209, West Bengal (India)

2017-05-15

Explosive and Pollutant Nitro Aromatics (epNACs) like 2,4,6-trinitrophenol (TNP) has been detected from various surface water specimens by luminescent Schiff base Organic Frameworks (SOFs) by fluorometric method. Fluorescence intensity of the receptor SOFs have been quenched in presence of TNP due to RET and ICT, which has been confirmed through solid and solution level spectroscopic studies like FT-IR, {sup 1}H-NMR, fluorescence titration. Modern DFT (DFT-D3) calculations of the possible host guest conformers have been performed for exploration of plausible route of interaction between receptor and epNACs. The outcome of theoretical calculations is in line with experimental findings where TNP and receptor conformation mimic parallel displaced type π- π interaction. TD-DFT has been executed with both receptor and receptor ···TNP adduct, the fluorescence quenching is in line with experimental outcome. Limit of TNP detection has been found as low as 5 μM with 2.97×10{sup 4} M{sup -1} as binding constant. In real time stepping, TNP as mutagenic agent for aquatic life has been detected inside prokaryotic cells like candidia albicans in ppm level.

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).

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.

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.

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.

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.

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

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.

Benchmark CCSD(T) and DFT study of binding energies in Be7 - 12: in search of reliable DFT functional for beryllium clusters

Science.gov (United States)

Labanc, Daniel; Šulka, Martin; Pitoňák, Michal; Černušák, Ivan; Urban, Miroslav; Neogrády, Pavel

2018-05-01

We present a computational study of the stability of small homonuclear beryllium clusters Be7 - 12 in singlet electronic states. Our predictions are based on highly correlated CCSD(T) coupled cluster calculations. Basis set convergence towards the complete basis set limit as well as the role of the 1s core electron correlation are carefully examined. Our CCSD(T) data for binding energies of Be7 - 12 clusters serve as a benchmark for performance assessment of several density functional theory (DFT) methods frequently used in beryllium cluster chemistry. We observe that, from Be10 clusters on, the deviation from CCSD(T) benchmarks is stable with respect to size, and fluctuating within 0.02 eV error bar for most examined functionals. This opens up the possibility of scaling the DFT binding energies for large Be clusters using CCSD(T) benchmark values for smaller clusters. We also tried to find analogies between the performance of DFT functionals for Be clusters and for the valence-isoelectronic Mg clusters investigated recently in Truhlar's group. We conclude that it is difficult to find DFT functionals that perform reasonably well for both beryllium and magnesium clusters. Out of 12 functionals examined, only the M06-2X functional gives reasonably accurate and balanced binding energies for both Be and Mg clusters.

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.

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.

All-optical generation of DFT-S-OFDM superchannels using periodic sinc pulses.

Science.gov (United States)

Lowery, Arthur James; Zhu, Chen; Viterbo, Emanuele; Corcoran, Bill

2014-11-03

Discrete-Fourier-transform spread (DFT-S) optical Orthogonal Frequency Division Multiplexed (OFDM) signals offer improved nonlinearity performance in long haul optical communications systems, and can be used to form superchannels. In this paper we propose how DFT-S-OFDM superchannels can be generated and demultiplexed using all-optical techniques, and demonstrate the feasibility using numerical simulations. We also discuss how each wavelength channel is similar to recently proposed Orthogonally Time-Division Multiplexed (OrthTDM) systems using periodic-sinc pulses from, for example, a Nyquist laser. The key difference between OrthTDM and DFT-S-OFDM is the synchronization of the symbol boundaries of every modulation tributary; because of this we show that OrthTDM cannot be formed into superchannels that can be demultiplexed without penalties, but DFT-S-OFDM can be.

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.

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.

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.

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.

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 ...

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.

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…

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.

Palladium(0) alkyne complexes as active species: A DFT-investigation

DEFF Research Database (Denmark)

Ahlquist, Mårten Sten Gösta; Fabrizi, Giancarlo; Cacchi, Sandro

2005-01-01

Alkynes have been found to be excellent ligands for Pd(0); the stability of a range of alkyne-Pd(0) complexes, and their reactivity in oxidative addition, have been investigated by DFT methods.......Alkynes have been found to be excellent ligands for Pd(0); the stability of a range of alkyne-Pd(0) complexes, and their reactivity in oxidative addition, have been investigated by DFT methods....

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.

Water at silica/liquid water interfaces investigated by DFT-MD simulations

Science.gov (United States)

Gaigeot, Marie-Pierre

This talk is dedicated to probing the microscopic structural organization of water at silica/liquid water interfaces including electrolytes by first principles DFT-based molecular dynamics simulations (DFT-MD). We will present our very recent DFT-MD simulations of electrolytic (KCl, NaCl, NaI) silica/liquid water interfaces in order to unravel the intertwined structural properties of water and electrolytes at the crystalline quartz/liquid water and amorphous silica/liquid water interfaces. DFT-MD simulations provide direct knowledge of the structural organization of water and the H-Bond network formed between the water molecules within the different water layers above the silica surface. One can furthermore extract vibrational signatures of the water molecules within the interfacial layers from the DFT-MD simulations, especially non-linear SFG (Sum Frequency generation) signatures that are active at solid/liquid interfaces. The strength of the simulated spectra is that a detailed analysis of the signatures in terms of the water/water H-Bond networks formed within the interfacial water layers and in terms of the water/silica or water/electrolytes H-Bond networks can be given. Comparisons of SFG spectra between quartz/water/electrolytes and amorphous silica/water/electrolytes interfaces allow us to definitely conclude on how the structural arrangements of liquid water at these electrolytic interfaces modulate the final spectroscopic signatures. Invited speaker.

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…

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…

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.

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....

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...

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

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.

Electronic annealing Fermi operator expansion for DFT calculations on metallic systems

Science.gov (United States)

Aarons, Jolyon; Skylaris, Chris-Kriton

2018-02-01

Density Functional Theory (DFT) calculations with computational effort which increases linearly with the number of atoms (linear-scaling DFT) have been successfully developed for insulators, taking advantage of the exponential decay of the one-particle density matrix. For metallic systems, the density matrix is also expected to decay exponentially at finite electronic temperature and linear-scaling DFT methods should be possible by taking advantage of this decay. Here we present a method for DFT calculations at finite electronic temperature for metallic systems which is effectively linear-scaling (O(N)). Our method generates the elements of the one-particle density matrix and also finds the required chemical potential and electronic entropy using polynomial expansions. A fixed expansion length is always employed to generate the density matrix, without any loss in accuracy by the application of a high electronic temperature followed by successive steps of temperature reduction until the desired (low) temperature density matrix is obtained. We have implemented this method in the ONETEP linear-scaling (for insulators) DFT code which employs local orbitals that are optimised in situ. By making use of the sparse matrix machinery of ONETEP, our method exploits the sparsity of Hamiltonian and density matrices to perform calculations on metallic systems with computational cost that increases asymptotically linearly with the number of atoms. We demonstrate the linear-scaling computational cost of our method with calculation times on palladium nanoparticles with up to ˜13 000 atoms.

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,…

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.

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

Directory of Open Access Journals (Sweden)

Jesus Baldenebro-Lopez

2013-01-01

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

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.

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

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

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.

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....

To master or perform? Exploring relations between achievement goals and conceptual change learning.

Science.gov (United States)

Ranellucci, John; Muis, Krista R; Duffy, Melissa; Wang, Xihui; Sampasivam, Lavanya; Franco, Gina M

2013-09-01

Research is needed to explore conceptual change in relation to achievement goal orientations and depth of processing. To address this need, we examined relations between achievement goals, use of deep versus shallow processing strategies, and conceptual change learning using a think-aloud protocol. Seventy-three undergraduate students were assessed on their prior knowledge and misconceptions about Newtonian mechanics, and then reported their achievement goals and participated in think-aloud protocols while reading Newtonian physics texts. A mastery-approach goal orientation positively predicted deep processing strategies, shallow processing strategies, and conceptual change. In contrast, a performance-approach goal orientation did not predict either of the processing strategies, but negatively predicted conceptual change. A performance-avoidance goal orientation negatively predicted deep processing strategies and conceptual change. Moreover, deep and shallow processing strategies positively predicted conceptual change as well as recall. Finally, both deep and shallow processing strategies mediated relations between mastery-approach goals and conceptual change. Results provide some support for Dole and Sinatra's (1998) Cognitive Reconstruction of Knowledge Model of conceptual change but also challenge specific facets with regard to the role of depth of processing in conceptual change. © 2012 The British Psychological Society.

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.

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.

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.

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 ...

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…

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.

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.

Conceptual graph grammar--a simple formalism for sublanguage.

Science.gov (United States)

Johnson, S B

1998-11-01

There are a wide variety of computer applications that deal with various aspects of medical language: concept representation, controlled vocabulary, natural language processing, and information retrieval. While technical and theoretical methods appear to differ, all approaches investigate different aspects of the same phenomenon: medical sublanguage. This paper surveys the properties of medical sublanguage from a formal perspective, based on detailed analyses cited in the literature. A review of several computer systems based on sublanguage approaches shows some of the difficulties in addressing the interaction between the syntactic and semantic aspects of sublanguage. A formalism called Conceptual Graph Grammar is presented that attempts to combine both syntax and semantics into a single notation by extending standard Conceptual Graph notation. Examples from the domain of pathology diagnoses are provided to illustrate the use of this formalism in medical language analysis. The strengths and weaknesses of the approach are then considered. Conceptual Graph Grammar is an attempt to synthesize the common properties of different approaches to sublanguage into a single formalism, and to begin to define a common foundation for language-related research in medical informatics.

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...

Electronic and Optical Properties of CuO Based on DFT+U and GW Approximation

International Nuclear Information System (INIS)

Ahmad, F; Agusta, M K; Dipojono, H K

2016-01-01

We report ab initio calculations of electronic structure and optical properties of monoclinic CuO based on DFT+U and GW approximation. CuO is an antiferromagnetic material with strong electron correlations. Our calculation shows that DFT+U and GW approximation sufficiently reliable to investigate the material properties of CuO. The calculated band gap of DFT+U for reasonable value of U slightly underestimates. The use of GW approximation requires adjustment of U value to get realistic result. Hybridization Cu 3dxz, 3dyz with O 2p plays an important role in the formation of band gap. The calculated optical properties based on DFT+U and GW corrections by solving Bethe-Salpeter are in good agreement with the calculated electronic properties and the experimental result. (paper)

A hybrid, coupled approach for modeling charged fluids from the nano to the mesoscale

Science.gov (United States)

Cheung, James; Frischknecht, Amalie L.; Perego, Mauro; Bochev, Pavel

2017-11-01

We develop and demonstrate a new, hybrid simulation approach for charged fluids, which combines the accuracy of the nonlocal, classical density functional theory (cDFT) with the efficiency of the Poisson-Nernst-Planck (PNP) equations. The approach is motivated by the fact that the more accurate description of the physics in the cDFT model is required only near the charged surfaces, while away from these regions the PNP equations provide an acceptable representation of the ionic system. We formulate the hybrid approach in two stages. The first stage defines a coupled hybrid model in which the PNP and cDFT equations act independently on two overlapping domains, subject to suitable interface coupling conditions. At the second stage we apply the principles of the alternating Schwarz method to the hybrid model by using the interface conditions to define the appropriate boundary conditions and volume constraints exchanged between the PNP and the cDFT subdomains. Numerical examples with two representative examples of ionic systems demonstrate the numerical properties of the method and its potential to reduce the computational cost of a full cDFT calculation, while retaining the accuracy of the latter near the charged surfaces.

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.

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.

Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files

Directory of Open Access Journals (Sweden)

Pablo Rivero

2015-06-01

Full Text Available We present in this article a pseudopotential (PP database for DFT calculations in the context of the SIESTA code [1–3]. Comprehensive optimized PPs in two formats (psf files and input files for ATM program are provided for 20 chemical elements for LDA and GGA exchange-correlation potentials. Our data represents a validated database of PPs for SIESTA DFT calculations. Extensive transferability tests guarantee the usefulness of these PPs.

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.

Spectroscopic, Homo-Lumo and NLO studies of tetra fluoro phthalate doped Coumarin crystals using DFT method

Science.gov (United States)

Latha, B.; Kumaresan, P.; Nithiyanantham, S.; Sampathkumar, K.

2017-08-01

In the present examination, a methodical study has been done on the development of unadulterated and Coumarin doped Tetrafluoro Phthalate precious stones. Powder X-beam diffraction studies were done and the cross section parameters were computed by minimum square technique in pure and doped crystals. FT-IR, UV-Vis, Thermal, Micro-hardness and Dielectric studies were additionally done for the pure and doped crystals. The tentatively watched FT-IR and FT-Raman groups were allotted to various ordinary methods of the atom. The steadiness and charge delocalization of the particle were likewise concentrations were done by characteristic security orbital (NBO) examination. The HOMO-LUMO energies depict the charge exchange happens inside the particle. Atomic electrostatic potential has been broken down the electronic properties such as excitation energies, oscillator quality, wavelengths and HOMO-LUMO energies were acquired by time-subordinate DFT (TD-DFT) approach. The SHG of pure and doped TFP stones were examined through Nd:YAG Q-exchanged laser.

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.

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.

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…

Chemical Information revealed by Mössbauer spectroscopy and DFT calculations

Energy Technology Data Exchange (ETDEWEB)

Nakashima, Satoru, E-mail: snaka@hiroshima-u.ac.jp [Hiroshima University, Natural Science Center for Basic Research and Development (Japan)

2017-11-15

Mixed-valence state of binuclear metallocene derivatives and spin-crossover (SCO) phenomena of the assembled Fe(II) complexes have been studied by using Mössbauer spectroscopy. The understanding of the results obtained by Mössbauer spectra is well supported by means of X-ray structural analysis and density functional theory (DFT) calculation. Benchmark study of relativisitic DFT calculation by using Mössbauer isomer shifts of Eu, Np complexes reveals the validity of the calculation. Such study sheds light on the bonding character of 4f and 5f electron. These results are reviewed.

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.

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

An Electronic Structure Approach to Charge Transfer and Transport in Molecular Building Blocks for Organic Optoelectronics

Science.gov (United States)

Hendrickson, Heidi Phillips

A fundamental understanding of charge separation in organic materials is necessary for the rational design of optoelectronic devices suited for renewable energy applications and requires a combination of theoretical, computational, and experimental methods. Density functional theory (DFT) and time-dependent (TD)DFT are cost effective ab-initio approaches for calculating fundamental properties of large molecular systems, however conventional DFT methods have been known to fail in accurately characterizing frontier orbital gaps and charge transfer states in molecular systems. In this dissertation, these shortcomings are addressed by implementing an optimally-tuned range-separated hybrid (OT-RSH) functional approach within DFT and TDDFT. The first part of this thesis presents the way in which RSH-DFT addresses the shortcomings in conventional DFT. Environmentally-corrected RSH-DFT frontier orbital energies are shown to correspond to thin film measurements for a set of organic semiconducting molecules. Likewise, the improved RSH-TDDFT description of charge transfer excitations is benchmarked using a model ethene dimer and silsesquioxane molecules. In the second part of this thesis, RSH-DFT is applied to chromophore-functionalized silsesquioxanes, which are currently investigated as candidates for building blocks in optoelectronic applications. RSH-DFT provides insight into the nature of absorptive and emissive states in silsesquioxanes. While absorption primarily involves transitions localized on one chromophore, charge transfer between chromophores and between chromophore and silsesquioxane cage have been identified. The RSH-DFT approach, including a protocol accounting for complex environmental effects on charge transfer energies, was tested and validated against experimental measurements. The third part of this thesis addresses quantum transport through nano-scale junctions. The ability to quantify a molecular junction via spectroscopic methods is crucial to their

An analytical study of the improved nonlinear tolerance of DFT-spread OFDM and its unitary-spread OFDM generalization.

Science.gov (United States)

Shulkind, Gal; Nazarathy, Moshe

2012-11-05

DFT-spread (DFT-S) coherent optical OFDM was numerically and experimentally shown to provide improved nonlinear tolerance over an optically amplified dispersion uncompensated fiber link, relative to both conventional coherent OFDM and single-carrier transmission. Here we provide an analytic model rigorously accounting for this numerical result and precisely predicting the optimal bandwidth per DFT-S sub-band (or equivalently the optimal number of sub-bands per optical channel) required in order to maximize the link non-linear tolerance (NLT). The NLT advantage of DFT-S OFDM is traced to the particular statistical dependency introduced among the OFDM sub-carriers by means of the DFT spreading operation. We further extend DFT-S to a unitary-spread generalized modulation format which includes as special cases the DFT-S scheme as well as a new format which we refer to as wavelet-spread (WAV-S) OFDM, replacing the spreading DFTs by Hadamard matrices which have elements +/-1 hence are multiplier-free. The extra complexity incurred in the spreading operation is almost negligible, however the performance improvement with WAV-S relative to plain OFDM is more modest than that achieved by DFT-S, which remains the preferred format for nonlinear tolerance improvement, outperforming both plain OFDM and single-carrier schemes.

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 ...

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...

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.

Mass discharge estimation from contaminated sites: Multi-model solutions for assessment of conceptual uncertainty

DEFF Research Database (Denmark)

Thomsen, Nanna Isbak; Troldborg, Mads; McKnight, Ursula S.

2012-01-01

site. The different conceptual models consider different source characterizations and hydrogeological descriptions. The idea is to include a set of essentially different conceptual models where each model is believed to be realistic representation of the given site, based on the current level...... the appropriate management option. The uncertainty of mass discharge estimates depends greatly on the extent of the site characterization. A good approach for uncertainty estimation will be flexible with respect to the investigation level, and account for both parameter and conceptual model uncertainty. We...... propose a method for quantifying the uncertainty of dynamic mass discharge estimates from contaminant point sources on the local scale. The method considers both parameter and conceptual uncertainty through a multi-model approach. The multi-model approach evaluates multiple conceptual models for the same...

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...

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...

Experimental demonstration of improved fiber nonlinearity tolerance for unique-word DFT-spread OFDM systems.

Science.gov (United States)

Chen, Xi; Li, An; Gao, Guanjun; Shieh, William

2011-12-19

In this paper we experimentally demonstrate transmission performance of optical DFT-spread OFDM systems in comparison with conventional OFDM systems. A 440.8-Gb/s superchannel consisting of 8 x 55.1-Gb/s densely-spaced DFT-S OFDM signal is successfully received after 1120-km transmission with a spectral efficiency of 3.5 b/s/Hz. It is shown that DFT-S OFDM can achieve an improvement of 1 dB in Q factor and 1 dB in launch power over conventional OFDM. Additionally, unique word aided phase estimation algorithm is proposed and demonstrated enabling extremely long OFDM symbol transmission.

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.

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.

Demostration of 520 Gb/s/λ pre-equalized DFT-spread PDM-16QAM-OFDM signal transmission.

Science.gov (United States)

Li, Fan; Yu, Jianjun; Cao, Zizheng; Chen, Ming; Zhang, Junwen; Li, Xinying

2016-02-08

In this paper, we successfully transmit 8 × 520 Gb/s pre-equalized DFT-spread PDM-16QAM orthogonal frequency-division multiplexing (OFDM) signal over 840 km SMF with BER under 2.4 × 10(-2). We discuss how to obtain accurate tranceivers' response during pre-equalization for DFT-spread OFDM with coherent detection and we find conventional OFDM symbols training sequences (TSs) outperform DFT-spread OFDM symbols TSs in obtaining channel response for pre-equalization and equalization. Additionally, the optimal IFFT/FFT size is explored for the pre-equalized DFT-spread PDM-16QAM-OFDM transmission systems. It is the first time to realize 400 Gb/s/λ net rate OFDM signal transmission.

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.

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.

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.

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...

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.

Molecular structure and spectroscopic properties of 4-nitrocatechol at different pH: UV-visible, Raman, DFT and TD-DFT calculations

International Nuclear Information System (INIS)

Cornard, Jean-Paul; Rasmiwetti; Merlin, Jean-Claude

2005-01-01

We investigated theoretically, by density functional theoretical calculations and by vibrational and electronic spectroscopies, the structure and the molecular spectroscopic properties of the 4-nitrocatechol molecule with varying pH. The lower energy stable structures of the neutral, monoanion and dianion forms were compared, and influence of water solvation was examined. The Raman and UV-visible spectra of 4-nitrocatechol and of its singly deprotonated form were recorded by varying the pH from 2 to 9. A calculation of the vibrational frequencies has allowed a complete assignment of the Raman spectra of the two forms of 4-nitrocatechol, and has permitted to investigate the evolution of vibrational normal modes upon deprotonation. Based on the molecular orbital analysis and the time dependent DFT (TD-DFT) calculations, we discussed the electronic structure and the assignment of the absorption bands in the electronic spectra of 4-nitrocatechol and mono-deprotonated 4-nitrocatechol

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

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.

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.

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.

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...

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...

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...

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

nmr spectroscopic study and dft calculations of vibrational analyses

African Journals Online (AJOL)

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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; ...

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...

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 

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.

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.

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

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.

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.

Application of DFT Filter Banks and Cosine Modulated Filter Banks in Filtering

Science.gov (United States)

Lin, Yuan-Pei; Vaidyanathan, P. P.

1994-01-01

None given. This is a proposal for a paper to be presented at APCCAS '94 in Taipei, Taiwan. (From outline): This work is organized as follows: Sec. II is devoted to the construction of the new 2m channel under-decimated DFT filter bank. Implementation and complexity of this DFT filter bank are discussed therein. IN a similar manner, the new 2m channel cosine modulated filter bank is discussed in Sec. III. Design examples are given in Sec. IV.

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

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.

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.

An expanded conceptual framework for solution-focused management of chemical pollution in European waters.

Science.gov (United States)

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

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. The conceptual framework was developed in interaction with stakeholders representing relevant authorities and organisations responsible for managing environmental quality of water bodies. Stakeholder needs were compiled via a survey and dialogue. The content of the conceptual framework was thereafter developed with inputs from relevant scientific disciplines. The conceptual framework consists of four access points: Chemicals, Environment, Abatement and Society, representing different aspects and approaches to engaging in the issue of chemical contamination of surface waters. It widens the scope for assessment and management of chemicals in comparison to a traditional (mostly) perchemical risk assessment approaches by including abatement- and societal approaches as optional solutions. The solution-focused approach implies an identification of abatement- and policy options upfront in the risk assessment process. The conceptual framework was designed for use in current and future chemical pollution assessments for the aquatic environment, including the specific challenges encountered in prioritising individual chemicals and mixtures, and is applicable for the development of approaches for safe chemical management in a broader sense. The four access points of the conceptual framework are interlinked by four key topics representing the main scientific challenges that need to be addressed, i.e.: identifying and prioritising hazardous chemicals at different scales; selecting relevant and efficient abatement options; providing regulatory support for chemicals management; predicting and prioritising future chemical risks. The conceptual framework aligns current challenges in the safe production and use of chemicals. The current state of knowledge and implementation

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

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.

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.

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.

DFT based spatial multiplexing and maximum ratio transmission for mm-wawe large MIMO

DEFF Research Database (Denmark)

Phan-Huy, D.-T.; Tölli, A.; Rajatheva, N.

2014-01-01

-SM-MRT). When the DFT-SM scheme alone is used, the data streams are either mapped onto different angles of departures in the case of aligned linear arrays, or mapped onto different orbital angular momentums in the case of aligned circular arrays. Maximum ratio transmission pre-equalizes the channel......By using large point-to-point multiple input multiple output (MIMO), spatial multiplexing of a large number of data streams in wireless communications using millimeter-waves (mm-waves) can be achieved. However, according to the antenna spacing and transmitter-receiver distance, the MIMO channel...... is likely to be ill-conditioned. In such conditions, highly complex schemes such as the singular value decomposition (SVD) are necessary. In this paper, we propose a new low complexity system called discrete Fourier transform based spatial multiplexing (DFT-SM) with maximum ratio transmission (DFT...

Synthesis, spectroscopic characterization, DFT studies and antifungal activity of (E)-4-amino-5-[N'-(2-nitro-benzylidene)-hydrazino]-2,4-dihydro-[1,2,4]triazole-3-thione

Science.gov (United States)

Joshi, Rachana; Pandey, Nidhi; Yadav, Swatantra Kumar; Tilak, Ragini; Mishra, Hirdyesh; Pokharia, Sandeep

2018-07-01

The hydrazino Schiff base (E)-4-amino-5-[N'-(2-nitro-benzylidene)-hydrazino]-2,4-dihydro-[1,2,4]triazole-3-thione was synthesized and structurally characterized by elemental analysis, FT-IR, Raman, 1H and 13C-NMR and UV-Vis studies. A density functional theory (DFT) based electronic structure calculations were accomplished at B3LYP/6-311++G(d,p) level of theory. A comparative analysis of calculated vibrational frequencies with experimental vibrational frequencies was carried out and significant bands were assigned. The results indicate a good correlation (R2 = 0.9974) between experimental and theoretical IR frequencies. The experimental 1H and 13C-NMR resonance signals were also compared to the calculated values. The theoretical UV-Vis spectral studies were carried out using time dependent-DFT method in gas phase and IEFPCM model in solvent field calculation. The geometrical parameters were calculated in the gas phase. Atomic charges at selected atoms were calculated by Mulliken population analysis (MPA), Hirshfeld population analysis (HPA) and Natural population analysis (NPA) schemes. The molecular electrostatic potential (MEP) map was calculated to assign reactive site on the surface of the molecule. The conceptual-DFT based global and local reactivity descriptors were calculated to obtain an insight into the reactivity behaviour. The frontier molecular orbital analysis was carried out to study the charge transfer within the molecule. The detailed natural bond orbital (NBO) analysis was performed to obtain an insight into the intramolecular conjugative electronic interactions. The titled compound was screened for in vitro antifungal activity against four fungal strains and the results obtained are explained through in silico molecular docking studies.

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.

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.

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.

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

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.

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

DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA.

Science.gov (United States)

Cerón-Carrasco, José Pedro; Ruiz, José; Vicente, Consuelo; de Haro, Concepción; Bautista, Delia; Zúñiga, José; Requena, Alberto

2017-08-08

In this work, we use DFT-based methods to simulate the chemical structures, optical properties, and interaction with DNA of a recently synthesized chelated C^N 9-aminoacridine arene Ru(II) anticancer agent and two new closely related Rh(III) and Ir(III) complexes using DFT-based methods. Four chemical models and a number of theoretical approaches, which representatively include the PBE0, B97D, ωB97X, ωB97X-D, M06, and M06-L density functionals and the LANL2DZ, def2-SVP, and def2-TZVP basis sets, are tested. The best overall accuracy/cost performance for the optimization process is reached at the ωB97X-D/def2-SVP and M06/def2-SVP levels of theory. Inclusion of explicit solvent molecules (CHCl 3 ) further refines the geometry, while taking into account the crystal network gives no significant improvements of the computed bond distances and angles. The analysis of the excited states reveals that the M06 level matches better the experimental absorption spectra, compared to ωB97X-D. The use of the M06/def2-SVP approach is therefore a well-balanced method to study theoretically the bioactivity of this type of antitumoral complexes, so we couple this TD-DFT approach to molecular dynamics simulations in order to assess their reactivity with DNA. The reported results demonstrate that these drugs could be used to inject electrons into DNA, which might broaden their applications in photoactivated chemotherapy and as new materials for DNA-based electrochemical nanodevices.

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.

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.

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.

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.

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 ...

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

Heterogeneous performances of conceptual dis/continuity: a dialectic reading of Brown and Kloser's article

Science.gov (United States)

Hwang, Sungwon; Kim, Mijung

2009-12-01

We review Brown and Kloser's article, "Conceptual continuity and the science of baseball: using informal science literacy to promote students science learning" from a Vygotskian cultural-historical and dialectic perspective. Brown and Kloser interpret interview data with student baseball players and claim that students' conceptual understanding articulated in vernacular genres involves continuities (similarities) with the canonical scientific explanations. In this commentary, we suggest that the authors' approach presupposes the dichotomy of the formal and the informal, which brings the authors' attention to continuity into the separation of cognition from language. We propose a Vygotskian approach that points out the problem of theorizing cognition (conceptual understanding) by depending on specific forms of representation (e.g., scientific terms). As alternative, we envision a Vygotskian cultural-historical approach to language, which considers different, irreducible modes of communication as an integrated whole and therefore allows theorizing cognition without dichotomizing it from the concrete ways by which human being communicates. We provide an exemplary analysis of a lecture talk in a university physics classroom and exemplify dialectic theories that explain the development of conceptual understanding. We discuss that this Vygotskian dialectic approach shows that people communicate scientific concepts through hybridization, which does not reproduce a genre self-identically; the continuity of conceptual understanding involves dis/continuity.

A conceptual framework for economic optimization of single hazard surveillance in livestock production chains.

Science.gov (United States)

Guo, Xuezhen; Claassen, G D H; Oude Lansink, A G J M; Saatkamp, H W

2014-06-01

Economic analysis of hazard surveillance in livestock production chains is essential for surveillance organizations (such as food safety authorities) when making scientifically based decisions on optimization of resource allocation. To enable this, quantitative decision support tools are required at two levels of analysis: (1) single-hazard surveillance system and (2) surveillance portfolio. This paper addresses the first level by presenting a conceptual approach for the economic analysis of single-hazard surveillance systems. The concept includes objective and subjective aspects of single-hazard surveillance system analysis: (1) a simulation part to derive an efficient set of surveillance setups based on the technical surveillance performance parameters (TSPPs) and the corresponding surveillance costs, i.e., objective analysis, and (2) a multi-criteria decision making model to evaluate the impacts of the hazard surveillance, i.e., subjective analysis. The conceptual approach was checked for (1) conceptual validity and (2) data validity. Issues regarding the practical use of the approach, particularly the data requirement, were discussed. We concluded that the conceptual approach is scientifically credible for economic analysis of single-hazard surveillance systems and that the practicability of the approach depends on data availability. Copyright © 2014 Elsevier B.V. All rights reserved.

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.

A rational synthesis of a novel imidazo[4,5-f][1,10]phenanthroline templated Schiff base: Characterization, photoluminescence and DFT/TD-DFT study

Directory of Open Access Journals (Sweden)

S. Karslıoğlu

2017-07-01

Full Text Available A new imidazo[4,5-f][1,10]phenanthroline (imp derivative imidazo-N5,N6-bis((4-(1H-imidazo[4,5-f][1,10]phenanthroline-2-ylphenylmethylene-1,10-phenanthroline-5,6-diamine (impap was synthesized in five steps starting from bare phenanthroline (phen precursors. The novel compound was fully characterized by 1H-NMR, IR, elemental analysis and electrospray ionization mass spectroscopy (ESI-MS techniques. Solid state emission spectrum of impap showed two distinct strong emission maxima with large Stokes shifts. The ground state gas phase geometry of impap was predicted by DFT calculations. Excited state properties of the molecule were examined through TD-DFT calculations conducted at the optimized geometry. Responsible transitions for the strong fluorescence of impap were assigned to single component charge transfer transitions with large oscillator strengths based on the ground state calculated molecular orbital contributions.

Fostering Students' Conceptual Knowledge in Biology in the Context of German National Education Standards

Science.gov (United States)

Förtsch, Christian; Dorfner, Tobias; Baumgartner, Julia; Werner, Sonja; von Kotzebue, Lena; Neuhaus, Birgit J.

2018-04-01

The German National Education Standards (NES) for biology were introduced in 2005. The content part of the NES emphasizes fostering conceptual knowledge. However, there are hardly any indications of what such an instructional implementation could look like. We introduce a theoretical framework of an instructional approach to foster students' conceptual knowledge as demanded in the NES (Fostering Conceptual Knowledge) including instructional practices derived from research on single core ideas, general psychological theories, and biology-specific features of instructional quality. First, we aimed to develop a rating manual, which is based on this theoretical framework. Second, we wanted to describe current German biology instruction according to this approach and to quantitatively analyze its effectiveness. And third, we aimed to provide qualitative examples of this approach to triangulate our findings. In a first step, we developed a theoretically devised rating manual to measure Fostering Conceptual Knowledge in videotaped lessons. Data for quantitative analysis included 81 videotaped biology lessons of 28 biology teachers from different German secondary schools. Six hundred forty students completed a questionnaire on their situational interest after each lesson and an achievement test. Results from multilevel modeling showed significant positive effects of Fostering Conceptual Knowledge on students' achievement and situational interest. For qualitative analysis, we contrasted instruction of four teachers, two with high and two with low student achievement and situational interest using the qualitative method of thematic analysis. Qualitative analysis revealed five main characteristics describing Fostering Conceptual Knowledge. Therefore, implementing Fostering Conceptual Knowledge in biology instruction seems promising. Examples of how to implement Fostering Conceptual Knowledge in instruction are shown and discussed.

Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

Science.gov (United States)

Sureshkumar, B.; Mary, Y. Sheena; Resmi, K. S.; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, C.; Narayana, B.; Suma, S.

2018-03-01

Two 8-hydroxyquinoline derivatives, 5,7-dichloro-8-hydroxyquinoline (57DC8HQ) and 5-chloro-7-iodo-8-hydroxy quinoline (5CL7I8HQ) have been investigated in details by means of spectroscopic characterization and computational molecular modelling techniques. FT-IR and FT-Raman experimental spectroscopic approaches have been utilized in order to obtain detailed spectroscopic signatures of title compounds, while DFT calculations have been used in order to visualize and assign vibrations. The computed values of dipole moment, polarizability and hyperpolarizability indicate that the title molecules exhibit NLO properties. The evaluated HOMO and LUMO energies demonstrate the chemical stability of the molecules. NBO analysis is made to study the stability of the molecules arising from hyperconjugative interactions and charge delocalization. DFT calculations have been also used jointly with MD simulations in order to investigate in details global and local reactivity properties of title compounds. Also, molecular docking has been also used in order to investigate affinity of title compounds against decarboxylase inhibitor and quinoline derivatives can be a lead compounds for developing new antiparkinsonian drug.

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

Substituted group and side chain effects for the porphyrin and zinc(II)–porphyrin derivatives: A DFT and TD-DFT study

International Nuclear Information System (INIS)

Tai, Chin-Kuen; Chuang, Wen-Hua; Wang, Bo-Cheng

2013-01-01

The DFT/B3LYP/LANL2DZ and TD-DFT calculations have been performed to generate the optimized structures, electronic and photo-physical properties for the porphyrin and zinc(II)–porphyrin (metalloporphyrin) derivatives. The substituted group and side chain effects for these derivatives are discussed in this study. According to the calculation results, the side chain moiety extends the π-delocalization length from the porphyrin core to the side chain moiety. The substituted group with a stronger electron-donating ability increases the energy level of highest occupied molecular orbital (E HOMO ). The side chain moiety with a lower resonance energy decreases E HOMO , the energy level of the lowest unoccupied molecular orbital (E LUMO ), and the energy gap (E g ) between HOMO and LUMO in the porphyrin and zinc(II)–porphyrin derivatives. The natural bonding orbital (NBO) analysis determines the possible electron transfer mechanism from the electron-donating to -withdrawing groups (the side chain moiety) in these porphyrin derivatives. The projected density of state (PDOS) analysis shows that the electron-donating group affects the electron density distribution in both HOMO and LUMO, and the side chain moiety influence the electron density distribution in LUMO. The calculated photo-physical properties (absorption wavelengths and the related oscillator strength, f) in dichloromethane environment for porphyrin and zinc(II)–porphyrin derivatives have been simulated by using the TD-DFT method within the Polarizable Continuum Model (PCM). The present of both of the substituted group and the side chain moiety in these derivatives results in a red shift and broadening of the range of the absorption peaks of the Q/Soret band as compared to porphin. -- Highlights: • Side chain moiety extends the π-delocalization for the porphyrins. • Substituted group increases the energy of highest occupied molecular orbital. • Side chain moiety influences the Q/Soret band of

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

A CONCEPTUAL APPROACH TO ECONOMIC AGGLOMERATIONS

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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.

Conceptual modelling of human resource evaluation process

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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.

Electromechanical and Chemical Sensing at the Nanoscale: DFT and Transport Modeling

Science.gov (United States)

Maiti, Amitesh

Of the many nanoelectronic applications proposed for near to medium-term commercial deployment, sensors based on carbon nanotubes (CNT) and metal-oxide nanowires are receiving significant attention from researchers. Such devices typically operate on the basis of the changes of electrical response characteristics of the active component (CNT or nanowire) when subjected to an externally applied mechanical stress or the adsorption of a chemical or bio-molecule. Practical development of such technologies can greatly benefit from quantum chemical modeling based on density functional theory (DFT), and from electronic transport modeling based on non-equilibrium Green's function (NEGF). DFT can compute useful quantities like possible bond-rearrangements, binding energy, charge transfer, and changes to the electronic structure, while NEGF can predict changes in electronic transport behavior and contact resistance. Effects of surrounding medium and intrinsic structural defects can also be taken into account. In this work we review some recent DFT and transport investigations on (1) CNT-based nano-electromechanical sensors (NEMS) and (2) gas-sensing properties of CNTs and metal-oxide nanowires. We also briefly discuss our current understanding of CNT-metal contacts which, depending upon the metal, the deposition technique, and the masking method can have a significant effect on device performance.

Maximal Predictability Approach for Identifying the Right Descriptors for Electrocatalytic Reactions.

Science.gov (United States)

Krishnamurthy, Dilip; Sumaria, Vaidish; Viswanathan, Venkatasubramanian

2018-02-01

Density functional theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations are associated with inherent uncertainty, which limits the ability to delineate materials (distinguishability) that possess high activity. Development of error-estimation capabilities in DFT has enabled uncertainty propagation through activity-prediction models. In this work, we demonstrate an approach to propagating uncertainty through thermodynamic activity models leading to a probability distribution of the computed activity and thereby its expectation value. A new metric, prediction efficiency, is defined, which provides a quantitative measure of the ability to distinguish activity of materials and can be used to identify the optimal descriptor(s) ΔG opt . We demonstrate the framework for four important electrochemical reactions: hydrogen evolution, chlorine evolution, oxygen reduction and oxygen evolution. Future studies could utilize expected activity and prediction efficiency to significantly improve the prediction accuracy of highly active material candidates.

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.

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

Business Model Innovation: An Integrative Conceptual Framework

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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.

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

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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

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

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.

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.

Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO-DFT.

Science.gov (United States)

Götz, Andreas W; Kollmar, Christian; Hess, Bernd A

2005-09-01

We present a systematic procedure for the optimization of the expansion basis for the limited expansion of diatomic overlap density functional theory (LEDO-DFT) and report on optimized auxiliary orbitals for the Ahlrichs split valence plus polarization basis set (SVP) for the elements H, Li--F, and Na--Cl. A new method to deal with near-linear dependences in the LEDO expansion basis is introduced, which greatly reduces the computational effort of LEDO-DFT calculations. Numerical results for a test set of small molecules demonstrate the accuracy of electronic energies, structural parameters, dipole moments, and harmonic frequencies. For larger molecular systems the numerical errors introduced by the LEDO approximation can lead to an uncontrollable behavior of the self-consistent field (SCF) process. A projection technique suggested by Löwdin is presented in the framework of LEDO-DFT, which guarantees for SCF convergence. Numerical results on some critical test molecules suggest the general applicability of the auxiliary orbitals presented in combination with this projection technique. Timing results indicate that LEDO-DFT is competitive with conventional density fitting methods. (c) 2005 Wiley Periodicals, Inc.

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.

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error.

Science.gov (United States)

Faber, Felix A; Hutchison, Luke; Huang, Bing; Gilmer, Justin; Schoenholz, Samuel S; Dahl, George E; Vinyals, Oriol; Kearnes, Steven; Riley, Patrick F; von Lilienfeld, O Anatole

2017-11-14

We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of 13 electronic ground-state properties of organic molecules. The performance of each regressor/representation/property combination is assessed using learning curves which report out-of-sample errors as a function of training set size with up to ∼118k distinct molecules. Molecular structures and properties at the hybrid density functional theory (DFT) level of theory come from the QM9 database [ Ramakrishnan et al. Sci. Data 2014 , 1 , 140022 ] and include enthalpies and free energies of atomization, HOMO/LUMO energies and gap, dipole moment, polarizability, zero point vibrational energy, heat capacity, and the highest fundamental vibrational frequency. Various molecular representations have been studied (Coulomb matrix, bag of bonds, BAML and ECFP4, molecular graphs (MG)), as well as newly developed distribution based variants including histograms of distances (HD), angles (HDA/MARAD), and dihedrals (HDAD). Regressors include linear models (Bayesian ridge regression (BR) and linear regression with elastic net regularization (EN)), random forest (RF), kernel ridge regression (KRR), and two types of neural networks, graph convolutions (GC) and gated graph networks (GG). Out-of sample errors are strongly dependent on the choice of representation and regressor and molecular property. Electronic properties are typically best accounted for by MG and GC, while energetic properties are better described by HDAD and KRR. The specific combinations with the lowest out-of-sample errors in the ∼118k training set size limit are (free) energies and enthalpies of atomization (HDAD/KRR), HOMO/LUMO eigenvalue and gap (MG/GC), dipole moment (MG/GC), static polarizability (MG/GG), zero point vibrational energy (HDAD/KRR), heat capacity at room temperature (HDAD/KRR), and highest fundamental vibrational frequency (BAML/RF). We present numerical

Trans-dinitroglycoluril isomers-A DFT treatment

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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.

Electronic spectroscopy of HRe(CO) 5: a CASSCF/CASPT2 and TD-DFT study

Science.gov (United States)

Bossert, J.; Ben Amor, N.; Strich, A.; Daniel, C.

2001-07-01

The low-lying excited states of HRe(CO) 5 have been calculated at the CASSCF/CASPT2 and TD-DFT level of theory using relativistic effective core potentials (ECP) or ab initio model potentials (AIMP). The theoretical absorption spectrum is compared to the experimental one. Despite the similarity between the experimental absorption spectra of HMn(CO) 5 and HRe(CO) 5 in the UV/visible energy domain it is shown that the assignment differs significantly between the two molecules. The low-lying excited states of HRe(CO) 5 correspond to 5d→π *CO excitations whereas the spectrum of HMn(CO) 5 consists mainly of 3d→3d and 3d→ σ*Mn-H excitations. If the CASPT2 and TD-DFT results are quite comparable for the lowest excited states, the upper part assignment is more problematic with the TD-DFT method.

A conceptual modeling framework for discrete event simulation using hierarchical control structures

Science.gov (United States)

Furian, N.; O’Sullivan, M.; Walker, C.; Vössner, S.; Neubacher, D.

2015-01-01

Conceptual Modeling (CM) is a fundamental step in a simulation project. Nevertheless, it is only recently that structured approaches towards the definition and formulation of conceptual models have gained importance in the Discrete Event Simulation (DES) community. As a consequence, frameworks and guidelines for applying CM to DES have emerged and discussion of CM for DES is increasing. However, both the organization of model-components and the identification of behavior and system control from standard CM approaches have shortcomings that limit CM’s applicability to DES. Therefore, we discuss the different aspects of previous CM frameworks and identify their limitations. Further, we present the Hierarchical Control Conceptual Modeling framework that pays more attention to the identification of a models’ system behavior, control policies and dispatching routines and their structured representation within a conceptual model. The framework guides the user step-by-step through the modeling process and is illustrated by a worked example. PMID:26778940

A conceptual modeling framework for discrete event simulation using hierarchical control structures.

Science.gov (United States)

Furian, N; O'Sullivan, M; Walker, C; Vössner, S; Neubacher, D

2015-08-01

Conceptual Modeling (CM) is a fundamental step in a simulation project. Nevertheless, it is only recently that structured approaches towards the definition and formulation of conceptual models have gained importance in the Discrete Event Simulation (DES) community. As a consequence, frameworks and guidelines for applying CM to DES have emerged and discussion of CM for DES is increasing. However, both the organization of model-components and the identification of behavior and system control from standard CM approaches have shortcomings that limit CM's applicability to DES. Therefore, we discuss the different aspects of previous CM frameworks and identify their limitations. Further, we present the Hierarchical Control Conceptual Modeling framework that pays more attention to the identification of a models' system behavior, control policies and dispatching routines and their structured representation within a conceptual model. The framework guides the user step-by-step through the modeling process and is illustrated by a worked example.

Methyl Iodide Oxidative Addition to Rhodium(I) Complexes: a DFT ...

African Journals Online (AJOL)

NJD

to the understanding of the role of the steric and electronic prop- erties of the different .... The pure Density Functional Theory (DFT) calculations were carried out using .... Since quantum computational methods are applied for the first time to ...

Tumor heterogeneity and progression: conceptual foundations for modeling.

Science.gov (United States)

Greller, L D; Tobin, F L; Poste, G

1996-01-01

A conceptual foundation for modeling tumor progression, growth, and heterogeneity is presented. The purpose of such models is to aid understanding, test ideas, formulate experiments, and to model cancer 'in machina' to address the dynamic features of tumor cell heterogeneity, progression, and growth. The descriptive capabilities of such an approach provides a consistent language for qualitatively reasoning about tumor behavior. This approach provides a schema for building conceptual models that combine three key phenomenological driving elements: growth, progression, and genetic instability. The growth element encompasses processes contributing to changes in tumor bulk and is distinct from progression per se. The progression element subsumes a broad collection of processes underlying phenotypic progression. The genetics elements represents heritable changes which potentially affect tumor character and behavior. Models, conceptual and mathematical, can be built for different tumor situations by drawing upon the interaction of these three distinct driving elements. These models can be used as tools to explore a diversity of hypotheses concerning dynamic changes in cellular populations during tumor progression, including the generation of intratumor heterogeneity. Such models can also serve to guide experimentation and to gain insight into dynamic aspects of complex tumor behavior.

Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies

Directory of Open Access Journals (Sweden)

Reda M. El-Shishtawy

2016-04-01

Full Text Available The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1–SQD4 were investigated using density functional theory (DFT and time-dependent (TD-DFT density functional theory at the B3LYP/6-311++G** level. The calculated ground-state geometries reveal pronounced conjugation in these dyes. Long-range corrected time dependent density functionals Perdew, Burke and Ernzerhof (PBE, PBE1PBE (PBE0, and the exchange functional of Tao, Perdew, Staroverov, and Scuseria (TPSSh with 6-311++G** basis set were employed to examine optical absorption properties. In an extensive comparison between the optical data and DFT benchmark calculations, the BEP functional with 6-311++G** basis set was found to be the most appropriate in describing the electronic absorption spectra. The calculated energy values of lowest unoccupied molecular orbitals (LUMO were 3.41, 3.19, 3.38 and 3.23 eV for SQD1, SQD2, SQD3, and SQD4, respectively. These values lie above the LUMO energy (−4.26 eV of the conduction band of TiO2 nanoparticles indicating possible electron injection from the excited dyes to the conduction band of the TiO2 in dye-sensitized solar cells (DSSCs. Also, aromaticity computation for these dyes are in good agreement with the data obtained optically and geometrically with SQD4 as the highest aromatic structure. Based on the optimized molecular geometries, relative positions of the frontier orbitals, and the absorption maxima, we propose that these dyes are suitable components of photovoltaic DSSC devices.

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...

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

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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.

Rate constants of hydroxyl radical oxidation of polychlorinated biphenyls in the gas phase: A single−descriptor based QSAR and DFT study

International Nuclear Information System (INIS)

Yang, Zhihui; Luo, Shuang; Wei, Zongsu; Ye, Tiantian; Spinney, Richard; Chen, Dong; Xiao, Ruiyang

2016-01-01

The second‒order rate constants (k) of hydroxyl radical (·OH) with polychlorinated biphenyls (PCBs) in the gas phase are of scientific and regulatory importance for assessing their global distribution and fate in the atmosphere. Due to the limited number of measured k values, there is a need to model the k values for unknown PCBs congeners. In the present study, we developed a quantitative structure–activity relationship (QSAR) model with quantum chemical descriptors using a sequential approach, including correlation analysis, principal component analysis, multi−linear regression, validation, and estimation of applicability domain. The result indicates that the single descriptor, polarizability (α), plays an important role in determining the reactivity with a global standardized function of lnk = −0.054 × α ‒ 19.49 at 298 K. In order to validate the QSAR predicted k values and expand the current k value database for PCBs congeners, an independent method, density functional theory (DFT), was employed to calculate the kinetics and thermodynamics of the gas‒phase ·OH oxidation of 2,4′,5-trichlorobiphenyl (PCB31), 2,2′,4,4′-tetrachlorobiphenyl (PCB47), 2,3,4,5,6-pentachlorobiphenyl (PCB116), 3,3′,4,4′,5,5′-hexachlorobiphenyl (PCB169), and 2,3,3′,4,5,5′,6-heptachlorobiphenyl (PCB192) at 298 K at B3LYP/6–311++G**//B3LYP/6–31 + G** level of theory. The QSAR predicted and DFT calculated k values for ·OH oxidation of these PCB congeners exhibit excellent agreement with the experimental k values, indicating the robustness and predictive power of the single–descriptor based QSAR model we developed. - Highlights: • We developed a single−descriptor based QSAR model for ·OH oxidation of PCBs. • We independently validated the QSAR predicted k values of five PCB congeners with the DFT method. • The QSAR predicted and DFT calculated k for the five PCB congeners exhibit excellent agreement. - We developed a single�

The picture superiority effect in conceptual implicit memory: a conceptual distinctiveness hypothesis.

Science.gov (United States)

Hamilton, Maryellen; Geraci, Lisa

2006-01-01

According to leading theories, the picture superiority effect is driven by conceptual processing, yet this effect has been difficult to obtain using conceptual implicit memory tests. We hypothesized that the picture superiority effect results from conceptual processing of a picture's distinctive features rather than a picture's semantic features. To test this hypothesis, we used 2 conceptual implicit general knowledge tests; one cued conceptually distinctive features (e.g., "What animal has large eyes?") and the other cued semantic features (e.g., "What animal is the figurehead of Tootsie Roll?"). Results showed a picture superiority effect only on the conceptual test using distinctive cues, supporting our hypothesis that this effect is mediated by conceptual processing of a picture's distinctive features.

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

Directory of Open Access Journals (Sweden)

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

Spectral and magnetic properties of hematite Fe2O3 (001) surface: results from DFT+DMFT

Science.gov (United States)

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

2015-03-01

It has been demonstrated that strong correlation effects may significantly modify the spectrum of a system, in particular leading to an increase of the bandgap and to a change in the orbital occupancies, which affects the magnetic properties of the system. With this in mind, we have examined the spectral and magnetic properties of the hematite Fe2O3 film system with (001) surface orientation by using the combined density functional theory (DFT) and dynamical mean-field theory (DMFT) approach. We pay special attention to the surface geometry and electronic structure, magnetization and magnetic anisotropy (MA) of the system by performing calculations at different values of the parameters for the local Coulomb repulsion and exchange energy. To calculate the MA of the system, we propose and apply a combined Bruno model within DMFT, and demonstrate that under-coordinated surface Fe atoms contribute significantly to the MA of the film. We also compare our results with the DFT+U solution and show that the dynamical effects taken into account by the DMFT significantly affect system properties, notably leading to a decrease of the atomic magnetic moments. Work supported in part by DOE Grant No. DOE-DE-FG02-07ER46354.

A comparison of different discrimination parameters for the DFT-based PSD method in fast scintillators

International Nuclear Information System (INIS)

Liu, G.; Yang, J.; Luo, X.L.; Lin, C.B.; Peng, J.X.; Yang, Y.

2013-01-01

Although the discrete Fourier transform (DFT) based pulse shape discrimination (PSD) method, realized by transforming the digitized scintillation pulses into frequency coefficients by using DFT, has been proven to effectively discriminate neutrons and γ rays, its discrimination performance depends strongly on the selection of the discrimination parameter obtained by the combination of these frequency coefficients. In order to thoroughly understand and apply the DFT-based PSD in organic scintillation detectors, a comparison of three different discrimination parameters, i.e. the amplitude of zero-frequency component, the amplitude difference between the amplitude of zero-frequency component and the amplitude of base-frequency component, and the ratio of the amplitude of base-frequency component to the amplitude of zero-frequency component, is described in this paper. An experimental setup consisting of an Americium–Beryllium (Am–Be) source, a BC501A liquid scintillator detector, and a 5Gsample/s 8-bit oscilloscope was built to assess the performance of the DFT-based PSD with each of these discrimination parameters in terms of the figure-of-merit (based on the separation of the event distributions). The third technique, which uses the ratio of the amplitude of base-frequency component to the amplitude of zero-frequency component as the discrimination parameter, is observed to provide the best discrimination performance in this research. - Highlights: • The spectrum difference between neutron pulse and γ-ray pulse was investigated. • The DFT-based PSD with different parameter definitions was assessed. • The way of using the ratio of magnitude spectrum provides the best performance. • The performance differences were explained from noise suppression features

Approaches to teaching primary level mathematics

Directory of Open Access Journals (Sweden)

Caroline Long

2014-12-01

Full Text Available In this article we explore approaches to curriculum in the primary school in order to map and manage the omissions implicit in the current unfolding of the Curriculum and Assessment Policy Statement for mathematics. The focus of school-based research has been on curriculum coverage and cognitive depth. To address the challenges of teaching mathematics from the perspective of the learner, we ask whether the learners engage with the subject in such a way that they build foundations for more advanced mathematics. We firstly discuss three approaches that inform the teaching of mathematics in the primary school and which may be taken singly or in conjunction into organising the curriculum: the topics approach, the process approach, and the conceptual fields approach. Each of the approaches is described and evaluated by presenting both their advantages and disadvantages. We then expand on the conceptual fields approach by means of an illustrative example. The planning of an instructional design integrates both a topics and a process approach into a conceptual fields approach. To address conceptual depth within this approach, we draw on five dimensions required for understanding a mathematical concept. In conclusion, we reflect on an approach to curriculum development that draws on the integrated theory of conceptual fields to support teachers and learners in the quest for improved teaching and learning.

Quantum-mechanical DFT calculation supported Raman spectroscopic study of some amino acids in bovine insulin.

Science.gov (United States)

Tah, Bidisha; Pal, Prabir; Roy, Sourav; Dutta, Debodyuti; Mishra, Sabyashachi; Ghosh, Manash; Talapatra, G B

2014-08-14

In this article Quantum mechanical (QM) calculations by Density Functional Theory (DFT) have been performed of all amino acids present in bovine insulin. Simulated Raman spectra of those amino acids are compared with their experimental spectra and the major bands are assigned. The results are in good agreement with experiment. We have also verified the DFT results with Quantum mechanical molecular mechanics (QM/MM) results for some amino acids. QM/MM results are very similar with the DFT results. Although the theoretical calculation of individual amino acids are feasible, but the calculated Raman spectrum of whole protein molecule is difficult or even quite impossible task, since it relies on lengthy and costly quantum-chemical computation. However, we have tried to simulate the Raman spectrum of whole protein by adding the proportionate contribution of the Raman spectra of each amino acid present in this protein. In DFT calculations, only the contributions of disulphide bonds between cysteines are included but the contribution of the peptide and hydrogen bonds have not been considered. We have recorded the Raman spectra of bovine insulin using micro-Raman set up. The experimental spectrum is found to be very similar with the resultant simulated Raman spectrum with some exceptions. Copyright © 2014 Elsevier B.V. All rights reserved.

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

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

Exploring the associations of culture with careers and the mediating role of HR practices: A conceptual model

NARCIS (Netherlands)

Kats, M.S.; van Emmerik, I.J.H.; Blenkinsopp, J.; Khapova, S.N.

2010-01-01

Purpose: The conceptual framework developed in the present study aims to highlight the importance of human resource (HR) practices as a mediator between national culture and employees' careers. Design/methodology/approach: The approach taken is a literature review and the development of a conceptual

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.

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.

Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview

International Nuclear Information System (INIS)

Obot, I.B.; Macdonald, D.D.; Gasem, Z.M.

2015-01-01

The use of computational chemistry as a tool in the design and development of organic corrosion inhibitors has been greatly enhanced by the development of density functional theory (DFT). Whereas, traditionally, corrosion scientists have identified new corrosion inhibitor molecules either by incrementally changing the structures of existing inhibitors or by testing hundreds of compounds in the laboratory, these experimental means are often very expensive and time-consuming. Thus, ongoing hardware and software advances have opened the door for powerful use of theoretical chemistry in corrosion inhibition research at a reduced cost. DFT has enabled corrosion scientist to accurately predict the inhibition efficacies of organic corrosion inhibitors based on electronic/molecular properties and reactivity indices. This review summarizes the main features of DFT, giving a brief background to selected DFT-based chemical reactivity concepts, calculations and their applications to organic corrosion inhibitor design. The paper also reviews the principles upon which modern corrosion science is based with emphasis on corrosion in the oil and gas industry and with the goal of identifying important issues in the design of new, more effective inhibitors in this field. The impact of this review is to illustrate the enormous power of DFT and to identify shortcomings in past work, including the assumption that inhibitors only interact with bare metal surfaces.

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).

Diffusion of anthracene derivatives on Cu(111) studied by STM and DFT

Science.gov (United States)

Wyrick, Jonathan; Bartels, Ludwig; Einstein, Theodore

2014-03-01

Substituted anthracenes have drawn attention due to their ability to diffuse uniaxially on a Cu(111) surface. We compare anthracene to three of its derivatives whose 9,10 hydrogens are replaced by elements of the chalcogen group that act as linkers binding the molecules to a Cu(111) substrate. DFT calculations shed light on STM imaging and diffusion studies on the three substituted species. We present an analysis of the DFT results in which energetic contributions to the diffusion barriers are partitioned among the Kohn-Sham orbitals, allowing us to make assignments as to how each orbital affects diffusion for each species and draw comparisons between them. Present address: Center for Nanoscale Science and Technology, NIST, Gaithersburg, MD.

Synthesis, characterization and DFT studies of two new silver(I) complexes with 3,4-lutidine

Science.gov (United States)

Soliman, Saied M.; Assem, Rania; Abu-Youssef, Morsy A. M.; Kassem, Taher S.

2015-04-01

The synthesis, characterization and molecular structure of two new Ag(I) complexes with 3,4-lutidine (34lut) have been reported. The [Ag(34lut)3(OAC)]; 1 and [Ag(34lut)2(TFA)]; 2 complexes, where OAC and TFA are acetate and trifluoroacetate respectively, have been characterized using elemental analysis, FTIR, NMR and mass spectra. Their molecular structures were calculated using DFT quantum chemical calculations. Both 1 and 2 were found to have distorted tetrahedral geometry around the Ag(I). The spectroscopic properties of the studied complexes have been calculated using the same level of theory. The Infrared vibrational frequencies of the COO stretches confirmed that the OAC is monodentate in 1 while the TFA is bidentate in 2. The calculated polarizability (α0) and HOMO-LUMO energy gap (ΔE) values indicated that 1 has higher NLO activity than 2. The electronic spectra of these complexes are calculated using the TD-DFT calculations. The calculated 1H NMR chemical shift values using GIAO approach showed good correlations with the experimental data. The interaction energies using the second order perturbation theory have been used to study the different intramolecular charge transfer interactions in the studied complexes. The NBO calculations indicated that both the Agsbnd O bonds are almost identical in 2 but not in 1.

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

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....

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

Valence and charge-transfer optical properties for some SinCm (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

Science.gov (United States)

Lutz, Jesse J.; Duan, Xiaofeng F.; Ranasinghe, Duminda S.; Jin, Yifan; Margraf, Johannes T.; Perera, Ajith; Burggraf, Larry W.; Bartlett, Rodney J.

2018-05-01

Accurate optical characterization of the closo-Si12C12 molecule is important to guide experimental efforts toward the synthesis of nano-wires, cyclic nano-arrays, and related array structures, which are anticipated to be robust and efficient exciton materials for opto-electronic devices. Working toward calibrated methods for the description of closo-Si12C12 oligomers, various electronic structure approaches are evaluated for their ability to reproduce measured optical transitions of the SiC2, Si2Cn (n = 1-3), and Si3Cn (n = 1, 2) clusters reported earlier by Steglich and Maier [Astrophys. J. 801, 119 (2015)]. Complete-basis-limit equation-of-motion coupled-cluster (EOMCC) results are presented and a comparison is made between perturbative and renormalized non-iterative triples corrections. The effect of adding a renormalized correction for quadruples is also tested. Benchmark test sets derived from both measurement and high-level EOMCC calculations are then used to evaluate the performance of a variety of density functionals within the time-dependent density functional theory (TD-DFT) framework. The best-performing functionals are subsequently applied to predict valence TD-DFT excitation energies for the lowest-energy isomers of SinC and Sin-1C7-n (n = 4-6). TD-DFT approaches are then applied to the SinCn (n = 4-12) clusters and unique spectroscopic signatures of closo-Si12C12 are discussed. Finally, various long-range corrected density functionals, including those from the CAM-QTP family, are applied to a charge-transfer excitation in a cyclic (Si4C4)4 oligomer. Approaches for gauging the extent of charge-transfer character are also tested and EOMCC results are used to benchmark functionals and make recommendations.

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.

Channel estimation in DFT-based offset-QAM OFDM systems.

Science.gov (United States)

Zhao, Jian

2014-10-20

Offset quadrature amplitude modulation (offset-QAM) orthogonal frequency division multiplexing (OFDM) exhibits enhanced net data rates compared to conventional OFDM, and reduced complexity compared to Nyquist FDM (N-FDM). However, channel estimation in discrete-Fourier-transform (DFT) based offset-QAM OFDM is different from that in conventional OFDM and requires particular study. In this paper, we derive a closed-form expression for the demultiplexed signal in DFT-based offset-QAM systems and show that although the residual crosstalk is orthogonal to the decoded signal, its existence degrades the channel estimation performance when the conventional least-square method is applied. We propose and investigate four channel estimation algorithms for offset-QAM OFDM that vary in terms of performance, complexity, and tolerance to system parameters. It is theoretically and experimentally shown that simple channel estimation can be realized in offset-QAM OFDM with the achieved performance close to the theoretical limit. This, together with the existing advantages over conventional OFDM and N-FDM, makes this technology very promising for optical communication systems.

A computational DFT study of structural transitions in textured solid-fluid interfaces

Science.gov (United States)

Yatsyshin, Petr; Parry, Andrew O.; Kalliadasis, Serafim

2015-11-01

Fluids adsorbed at walls, in capillary pores and slits, and in more exotic, sculpted geometries such as grooves and wedges can exhibit many new phase transitions, including wetting, pre-wetting, capillary-condensation and filling, compared to their bulk counterparts. As well as being of fundamental interest to the modern statistical mechanical theory of inhomogeneous fluids, these are also relevant to nanofluidics, chemical- and bioengineering. In this talk we will show using a microscopic Density Functional Theory (DFT) for fluids how novel, continuous, interfacial transitions associated with the first-order prewetting line, can occur on steps, in grooves and in wedges, that are sensitive to both the range of the intermolecular forces and interfacial fluctuation effects. These transitions compete with wetting, filling and condensation producing very rich phase diagrams even for relatively simple geometries. We will also discuss practical aspects of DFT calculations, and demonstrate how this statistical-mechanical framework is capable of yielding complex fluid structure, interfacial tensions, and regions of thermodynamic stability of various fluid configurations. As a side note, this demonstrates that DFT is an excellent tool for the investigations of complex multiphase systems. We acknowledge financial support from the European Research Council via Advanced Grant No. 247031.

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).

How Parallel Are Excited State Potential Energy Surfaces from Time-Independent and Time-Dependent DFT? A BODIPY Dye Case Study.

Science.gov (United States)

Komoto, Keenan T; Kowalczyk, Tim

2016-10-06

To support the development and characterization of chromophores with targeted photophysical properties, excited-state electronic structure calculations should rapidly and accurately predict how derivatization of a chromophore will affect its excitation and emission energies. This paper examines whether a time-independent excited-state density functional theory (DFT) approach meets this need through a case study of BODIPY chromophore photophysics. A restricted open-shell Kohn-Sham (ROKS) treatment of the S 1 excited state of BODIPY dyes is contrasted with linear-response time-dependent density functional theory (TDDFT). Vertical excitation energies predicted by the two approaches are remarkably different due to overestimation by TDDFT and underestimation by ROKS relative to experiment. Overall, ROKS with a standard hybrid functional provides the more accurate description of the S 1 excited state of BODIPY dyes, but excitation energies computed by the two methods are strongly correlated. The two approaches also make similar predictions of shifts in the excitation energy upon functionalization of the chromophore. TDDFT and ROKS models of the S 1 potential energy surface are then examined in detail for a representative BODIPY dye through molecular dynamics sampling on both model surfaces. We identify the most significant differences in the sampled surfaces and analyze these differences along selected normal modes. Differences between ROKS and TDDFT descriptions of the S 1 potential energy surface for this BODIPY derivative highlight the continuing need for validation of widely used approximations in excited state DFT through experimental benchmarking and comparison to ab initio reference data.

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...

Reasoning about coordination in the problem of conceptualization

DEFF Research Database (Denmark)

Hansen, Pelle Guldborg

2010-01-01

Within the last decade or so theories of inductive learning in games have increasingly become the primary approach in the construction of models for explaining how agents may resolve repeated coordination problems as well as the emergence social conventions at the more general level. However......, looking closer at a paradigm case of such models, the Dirichlet model, this paper argues that such models only work for explaining emergence if presupposing pre-tailored and ad hoc conceptualizations of the recurrent decision problem faced by the agents. It then argues that such conceptualization itself...... rest on convention and thus that the models only work by begging the question they were thought to answer. Finally, the paper points to the possibility that a non-circular solution to the problem of conceptualization may be found in an understanding of the way agents reason about coordination, when...

Pyrone-based Cu(II) complexes, their characterization, DFT based ...

Indian Academy of Sciences (India)

... of P. G. Studies and. Research in Chemistry and Pharmacy, R. D. University, Jabalpur 482 001, India ... fascination.2,3 Such type of metal complexes are quite interesting due to .... in the ground state were optimized by the DFT method using B3LYP ..... Vogel A I 1996 In A Text Book of Qualitative Inorganic. Analysis (7th ...

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....

Conceptual studies of toroidal field magnets for the tokamak (fusion) experimental power reactor. Final report

International Nuclear Information System (INIS)

1976-01-01

This report presents the results of ''Conceptual Studies of Toroidal Field Magnets for the Tokamak Experimental Power Reactor'' performed for the Energy Research and Development Administration, Oak Ridge Operations. Two conceptual coil designs are developed. One design approach to produce a specified 8 Tesla maximum field uses a novel NbTi superconductor design cooled by pool-boiling liquid helium. For a highest practicable field design, a unique NbSn 3 conductor is used with forced-flow, single-phase liquid helium cooling to achieve a 12 Tesla peak field. Fabrication requirements are also developed for these approximately 7 meter horizontal bore by 11 meter vertical bore coils. Cryostat design approaches are analyzed and a hybrid cryostat approach selected. Structural analyses are performed for approaches to support in-plane and out-of-plane loads and a structural approach selected. In addition to the conceptual design studies, cost estimates and schedules are prepared for each of the design approaches, major uncertainties and recommendations for research and development identified, and test coil size for demonstration recommended

Advanced conceptual design report. Phase II. Liquid effluent treatment and disposal Project W-252

International Nuclear Information System (INIS)

1995-01-01

This Advanced Conceptual Design Report (ACDR) provides a documented review and analysis of the Conceptual Design Report (CDR), WHC-SD-W252-CDR-001, June 30, 1993. The ACDR provides further design evaluation of the major design approaches and uncertainties identified in the original CDR. The ACDR will provide a firmer basis for the both the design approach and the associated planning for the performance of the Definitive Design phase of the project

DFT/TD-DFT characterization of conjugational electronic structures and spectral properties of materials based on thieno[3,2-b][1]benzothiophene for organic photovoltaic and solar cell applications

Directory of Open Access Journals (Sweden)

Mohamed Bourass

2017-07-01

Full Text Available In this work, a theoretical study on five organic π-conjugated molecules based on thieno[3,2-b][1]benzothiophene using together quantum methods, density functional theory (DFT and its derivative time dependent-density functional theory (TD-DFT is reported. Different electron side groups were introduced as a bridge to investigate their effects on the electronic structure; The HOMO, LUMO, chemical hardness (η, chemical potential (μ, electronegativity (χ, electrophilicity power (ω, reorganization energy total (λtotal, open circuit voltage (Voc, the gap energy and NBO analysis of these compounds have been reported and discussed in this paper. Thus, our aim is to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations, and at the same time, we are interested to make an idea on the parameters influencing the photovoltaic efficiency toward a better understanding of the structure–property relationships. The calculated results of these compounds reveal that C4, C5, with thiophene and thienopyrazine as a bridge group respectively, can be used as a potential donor of electron in organic Bulk Heterojunction solar cells (BHJ, due to its best electronic and optical properties and good photovoltaic parameters. The study of electronic, optical and structural properties of these compounds could help to design more efficient functional photovoltaic organic materials.

STUDI KOMPUTASI BERBASIS DFT TERHADAP FENOMENA QUANTUM TUNNELING DALAM ISOMERISASI METILHIDROKSIKARBENA

Directory of Open Access Journals (Sweden)

Jumaidil Awal

2016-01-01

Full Text Available Density functional theory-based methods have been applied to predict the most possible one among the isomerizations of methylhydroxycarbene considering the probability of hydrogen tunneling occurrence. B3LYP/6-31+G(d,p and M08-SO/6-31+G(d,p methods were applied in all computations using GAMESS-US software. There were three steps of computation in this research. First, electronic structure computations of both equilibrium and transition compounds involved in all isomerization alternatives in order to obtain the optimum structures of the compounds. Second, vibrational computations of optimum transition structures to ensure that each of the respective structures is well on its potential energy surface. Third, tunneling analysis accomplished by intrinsic reaction coordinate (IRC computatuins for all isomerization alternatives followed by tunneling probabilitycalculation using the Wentzel-Kramers-Brillouin (WKB formula for methylhydroxycarbene isomerizations. The result of this research showed that the DFT methods successfully produced the optimum structure of each compound. Both DFT methods also successfully mapped all the intrinsic reaction coordinates. B3LYP/6-31+G(d,p method gave tunneling probabilities of 3.55 x 10-19 for the isomerization into acetaldehyde and 3.30 x 10-20 for that into vinyl alcohol. While M08-SO/6-31+G(d,p method gave tunneling probabilities of 2.38 x 10-23 for the isomerization into acetaldehyde and 4.79 x 10-23 for that into vinyl alcohol. Keywords: DFT, methylhydroxycarbene, hydrogen tunneling, isomerization

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)

Mechanical and magneto-opto-electronic investigation of transition metal based fluoro-perovskites: An ab-initio DFT study

Science.gov (United States)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-09-01

Detailed ab-initio calculations are performed to investigate structural, elastic, mechanical, magneto-electronic and optical properties of the KXF3 (X = V, Fe, Co, Ni) fluoro-perovskites using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory (DFT). The calculated structural parameters by DFT and analytical methods are found consistent with the experimental results. From the elastic and mechanical properties, it can be inferred that these compounds are elastically stable and anisotropic while KCoF3 is harder than rest of the compounds. Furthermore, thermal behavior of these compounds is analyzed by calculating Debye temperature (θD). The calculated spin dependent magneto-electronic properties in these compounds reveal that exchange splitting is dominated by N-3d orbital. The stable magnetic phase optimizations verify the experimental observations at low temperature. Type of chemical bonding is analyzed with the help of variations in electron density difference distribution that is induced due to changes of the second cation. The linear optical properties are also discussed in terms of optical spectra. The present methodology represents an influential approach to calculate the whole set of mechanical and magneto-opto-electronic parameters, which would support to understand various physical phenomena and empower device engineers for implementing these materials in spintronic applications.

OH-initiated transformation and hydrolysis of aspirin in AOPs system: DFT and experimental studies.

Science.gov (United States)

He, Lin; Sun, Xiaomin; Zhu, Fanping; Ren, Shaojie; Wang, Shuguang

2017-08-15

Advanced oxidation processes (AOPs) are widely used in wastewater treatment of pharmaceutical and personal care products (PPCPs). In this work, the OH-initiated transformation as well as the hydrolysis of a typical PPCPs, aspirin, was investigated using density functional theory (DFT) calculations and laboratory experiments. For DFT calculations, the frontier electron densities and bond dissociation energies were analyzed. Profiles of the potential energy surface were constructed, and all the possible pathways were discussed. Additionally, rate constants for each pathway were calculated with transition state theory (TST) method. UV/H 2 O 2 experiments of aspirin were performed and degradation intermediates were identified by UPLC-MS-MS analysis. Different findings from previous experimental works were reported that the H-abstraction pathways at methyl position were dominated and OH-addition pathways on benzene ring were also favored. Meantime, hydroxyl ASA was confirmed as the main stable intermediate. Moreover, it was the first time to use DFT method to investigate the hydrolysis mechanisms of organic ester compound. Copyright © 2017 Elsevier B.V. All rights reserved.

Effective one-body potential of DFT plus correlated kinetic energy density for two-electron spherical model atoms

International Nuclear Information System (INIS)

March, N.H.; Ludena, Eduardo V.

2004-01-01

For three model problems concerning two-electron spin-compensated ground states with spherical density, the third-order linear homogeneous differential equation constructed for the determination of ρ(r) is used here in conjunction with the von Weizsacker functional to characterize the one-body potential of density functional theory (DFT). Correlated von Weizsacker-type terms are compared to the exact DFT functional

Evaluation of DFT methods for computing the interaction energies of homomolecular and heteromolecular dimers of monosubstituted benzene

Science.gov (United States)

Godfrey-Kittle, Andrew; Cafiero, Mauricio

We present density functional theory (DFT) interaction energies for the sandwich and T-shaped conformers of substituted benzene dimers. The DFT functionals studied include TPSS, HCTH407, B3LYP, and X3LYP. We also include Hartree-Fock (HF) and second-order Møller-Plesset perturbation theory calculations (MP2), as well as calculations using a new functional, P3LYP, which includes PBE and HF exchange and LYP correlation. Although DFT methods do not explicitly account for the dispersion interactions important in the benzene-dimer interactions, we find that our new method, P3LYP, as well as HCTH407 and TPSS, match MP2 and CCSD(T) calculations much better than the hybrid methods B3LYP and X3LYP methods do.

Experimental demonstration of OFDM/OQAM transmission with DFT-based channel estimation for visible laser light communications

Science.gov (United States)

He, Jing; Shi, Jin; Deng, Rui; Chen, Lin

2017-08-01

Recently, visible light communication (VLC) based on light-emitting diodes (LEDs) is considered as a candidate technology for fifth-generation (5G) communications, VLC is free of electromagnetic interference and it can simplify the integration of VLC into heterogeneous wireless networks. Due to the data rates of VLC system limited by the low pumping efficiency, small output power and narrow modulation bandwidth, visible laser light communication (VLLC) system with laser diode (LD) has paid more attention. In addition, orthogonal frequency division multiplexing/offset quadrature amplitude modulation (OFDM/OQAM) is currently attracting attention in optical communications. Due to the non-requirement of cyclic prefix (CP) and time-frequency domain well-localized pulse shapes, it can achieve high spectral efficiency. Moreover, OFDM/OQAM has lower out-of-band power leakage so that it increases the system robustness against inter-carrier interference (ICI) and frequency offset. In this paper, a Discrete Fourier Transform (DFT)-based channel estimation scheme combined with the interference approximation method (IAM) is proposed and experimentally demonstrated for VLLC OFDM/OQAM system. The performance of VLLC OFDM/OQAM system with and without DFT-based channel estimation is investigated. Moreover, the proposed DFT-based channel estimation scheme and the intra-symbol frequency-domain averaging (ISFA)-based method are also compared for the VLLC OFDM/OQAM system. The experimental results show that, the performance of EVM using the DFT-based channel estimation scheme is improved about 3dB compared with the conventional IAM method. In addition, the DFT-based channel estimation scheme can resist the channel noise effectively than that of the ISFA-based method.

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…

SERS and DFT study of copper surfaces coated with corrosion inhibitor

Directory of Open Access Journals (Sweden)

Maurizio Muniz-Miranda

2014-12-01

Full Text Available Azole derivatives are common inhibitors of copper corrosion due to the chemical adsorption occurring on the metal surface that gives rise to a protective film. In particular, 1,2,4-triazole performs comparable to benzotriazole, which is much more widely used, but is by no means an environmentally friendly agent. In this study, we have analyzed the adsorption of 1,2,4-triazole on copper by taking advantage of the surface-enhanced Raman scattering (SERS effect, which highlights the vibrational features of organic ligand monolayers adhering to rough surfaces of some metals such as gold, silver and copper. To ensure the necessary SERS activation, a roughening procedure was implemented on the copper substrates, resulting in nanoscale surface structures, as evidenced by microscopic investigation. To obtain sufficient information on the molecule–metal interaction and the formation of an anticorrosive thin film, the SERS spectra were interpreted with the aid of theoretical calculations based on the density functional theory (DFT approach.

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…

Conceptual strategies and inter-theory relations: The case of nanoscale cracks

Science.gov (United States)

Bursten, Julia R.

2018-05-01

This paper introduces a new account of inter-theory relations in physics, which I call the conceptual strategies account. Using the example of a multiscale computer simulation model of nanoscale crack propagation in silicon, I illustrate this account and contrast it with existing reductive, emergent, and handshaking approaches. The conceptual strategies account develops the notion that relations among physical theories, and among their models, are constrained but not dictated by limitations from physics, mathematics, and computation, and that conceptual reasoning within those limits is required both to generate and to understand the relations between theories. Conceptual strategies result in a variety of types of relations between theories and models. These relations are themselves epistemic objects, like theories and models, and as such are an under-recognized part of the epistemic landscape of science.

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.

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.

Activation mechanism of ammonium ions on sulfidation of malachite (-201) surface by DFT study

Science.gov (United States)

Wu, Dandan; Mao, Yingbo; Deng, Jiushuai; Wen, Shuming

2017-07-01

The activation mechanism of ammonium ions on the sulfidation of malachite (-201) was determined by density functional theory (DFT) calculations. Results of DFT calculations indicated that interlayer sulfidation occurs during the sulfidation process of malachite (-201). The absorption of both the ammonium ion and sulfide ion on the malachite (-201) surface is stronger than that of sulfur ion. After sulfidation was activated with ammonium ion, the Cu 3d orbital peak is closer to the Fermi level and characterized by a stronger peak value. Therefore, the addition of ammonium ions activated the sulfidation of malachite (-201), thereby improving the flotation performance.

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.

Combined experimental powder X-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin

International Nuclear Information System (INIS)

Oliveira, Djalma Menezes de; Mussel, Wagner da Nova; Duarte, Lucienir Pains; Silva, Gracia Divina de Fatima; Duarte, Helio Anderson; Gomes, Elionai Cassiana de Lima; Guimaraes, Luciana; Vieira Filho, Sidney A.

2012-01-01

Friedelin molecular conformers were obtained by Density Functional Theory (DFT) and by ab initio structure determination from powder X-ray diffraction. Their conformers with the five rings in chair-chair-chair-boat-boat, and with all rings in chair, are energy degenerated in gas-phase according to DFT results. The powder diffraction data reveals that rings A, B and C of friedelin are in chair, and rings D and E in boat-boat, conformation. The high correlation values among powder diffraction data, DFT and reported single crystal data indicate that the use of conventional X-ray diffractometer can be applied in routine laboratory analysis in the absence of a single-crystal diffractometer. (author)

Combined experimental powder X-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin

Energy Technology Data Exchange (ETDEWEB)

Oliveira, Djalma Menezes de; Mussel, Wagner da Nova; Duarte, Lucienir Pains; Silva, Gracia Divina de Fatima; Duarte, Helio Anderson; Gomes, Elionai Cassiana de Lima [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Dept. de Quimica; Guimaraes, Luciana [Universidade Federal de Sao Joao Del-Rei (UFSJ), MG (Brazil). Dept. de Ciencias Naturais; Vieira Filho, Sidney A., E-mail: bibo@ef.ufop.br [Universidade Federal de Ouro Preto (UFOP), MG (Brazil). Dept. de Farmacia

2012-07-01

Friedelin molecular conformers were obtained by Density Functional Theory (DFT) and by ab initio structure determination from powder X-ray diffraction. Their conformers with the five rings in chair-chair-chair-boat-boat, and with all rings in chair, are energy degenerated in gas-phase according to DFT results. The powder diffraction data reveals that rings A, B and C of friedelin are in chair, and rings D and E in boat-boat, conformation. The high correlation values among powder diffraction data, DFT and reported single crystal data indicate that the use of conventional X-ray diffractometer can be applied in routine laboratory analysis in the absence of a single-crystal diffractometer. (author)

DFT, Its Impact on Condensed Matter and on ``Materials-Genome'' Research

Science.gov (United States)

Scheffler, Matthias

About 40 years ago, two seminal works demonstrated the power of density-functional theory (DFT) for real materials. These studies by Moruzzi, Janak, and Williams on metals and Yin and Cohen on semiconductors visualized the spatial distribution of electrons, predicted the equation of state of solids, crystal stability, pressure-induced phase transitions, and more. They also stressed the importance of identifying trends by looking at many systems (e.g. the whole transition-metal series). Since then, the field has seen numerous applications of DFT to solids, liquids, defects, surfaces, and interfaces providing important descriptions and explanations as well as predictions of experimentally not yet identified systems. - ∖ ∖ About 10 years ago, G. Ceder and his group [Ref. 3 and references therein] started with high-throughput screening calculations in the spirit of what in 2011 became the ``Materials Genome Initiative''. The idea of high-throughput screening is old (a key example is the ammonia catalyst found by A. Mittasch at BASF more than 100 years ago), but it is now increasingly becoming clear that big data of materials does not only provide direct information but that the data is structured. This enables interpolation, (modest) extrapolation, and new routes towards understanding [Ref. 5 and references therein]. - ∖ ∖ The amount of data created by ``computational materials science'' is significant. For instance, the NoMaD Repository (which includes also data from other repositories, e.g. AFLOWLIB and OQMD) now holds more than 18 million total-energy calculations. In fact, the amount of data of computational materials science is steadily increasing, and about hundred million CPU core hours are nowadays used every day, worldwide, for DFT calculations for materials. - ∖ ∖ The talk will summarize this enormous impact of DFT on materials science, and it will address the next steps, e.g. the issue how to exploit big data of materials for doing forefront

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

Solvent effect on indocyanine dyes: A computational approach

International Nuclear Information System (INIS)

Bertolino, Chiara A.; Ferrari, Anna M.; Barolo, Claudia; Viscardi, Guido; Caputo, Giuseppe; Coluccia, Salvatore

2006-01-01

The solvatochromic behaviour of a series of indocyanine dyes (Dyes I-VIII) was investigated by quantum chemical calculations. The effect of the polymethine chain length and of the indolenine structure has been satisfactorily reproduced by semiempirical Pariser-Parr-Pople (PPP) calculations. The solvatochromism of 3,3,3',3'-tetramethyl-N,N'-diethylindocarbocyanine iodide (Dye I) has been deeply investigated within the ab initio time-dependent density functional theory (TD-DFT) approach. Dye I undergoes non-polar solvation and a linear correlation has been individuated between absorption shifts and refractive index. Computed absorption λ max and oscillator strengths obtained by TD-DFT are in good agreement with the experimental data

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 ...

A conceptual framework for economic optimization of an animal health surveillance portfolio.

Science.gov (United States)

Guo, X; Claassen, G D H; Oude Lansink, A G J M; Saatkamp, H W

2016-04-01

Decision making on hazard surveillance in livestock product chains is a multi-hazard, multi-stakeholder, and multi-criteria process that includes a variety of decision alternatives. The multi-hazard aspect means that the allocation of the scarce resource for surveillance should be optimized from the point of view of a surveillance portfolio (SP) rather than a single hazard. In this paper, we present a novel conceptual approach for economic optimization of a SP to address the resource allocation problem for a surveillance organization from a theoretical perspective. This approach uses multi-criteria techniques to evaluate the performances of different settings of a SP, taking cost-benefit aspects of surveillance and stakeholders' preferences into account. The credibility of the approach has also been checked for conceptual validity, data needs and operational validity; the application potentials of the approach are also discussed.

Mass discharge estimation from contaminated sites: Multi-model solutions for assessment of conceptual uncertainty

Science.gov (United States)

Thomsen, N. I.; Troldborg, M.; McKnight, U. S.; Binning, P. J.; Bjerg, P. L.

2012-04-01

Mass discharge estimates are increasingly being used in the management of contaminated sites. Such estimates have proven useful for supporting decisions related to the prioritization of contaminated sites in a groundwater catchment. Potential management options can be categorised as follows: (1) leave as is, (2) clean up, or (3) further investigation needed. However, mass discharge estimates are often very uncertain, which may hamper the management decisions. If option 1 is incorrectly chosen soil and water quality will decrease, threatening or destroying drinking water resources. The risk of choosing option 2 is to spend money on remediating a site that does not pose a problem. Choosing option 3 will often be safest, but may not be the optimal economic solution. Quantification of the uncertainty in mass discharge estimates can therefore greatly improve the foundation for selecting the appropriate management option. The uncertainty of mass discharge estimates depends greatly on the extent of the site characterization. A good approach for uncertainty estimation will be flexible with respect to the investigation level, and account for both parameter and conceptual model uncertainty. We propose a method for quantifying the uncertainty of dynamic mass discharge estimates from contaminant point sources on the local scale. The method considers both parameter and conceptual uncertainty through a multi-model approach. The multi-model approach evaluates multiple conceptual models for the same site. The different conceptual models consider different source characterizations and hydrogeological descriptions. The idea is to include a set of essentially different conceptual models where each model is believed to be realistic representation of the given site, based on the current level of information. Parameter uncertainty is quantified using Monte Carlo simulations. For each conceptual model we calculate a transient mass discharge estimate with uncertainty bounds resulting from

Assessing species saturation: conceptual and methodological challenges.

Science.gov (United States)

Olivares, Ingrid; Karger, Dirk N; Kessler, Michael

2018-05-07

Is there a maximum number of species that can coexist? Intuitively, we assume an upper limit to the number of species in a given assemblage, or that a lineage can produce, but defining and testing this limit has proven problematic. Herein, we first outline seven general challenges of studies on species saturation, most of which are independent of the actual method used to assess saturation. Among these are the challenge of defining saturation conceptually and operationally, the importance of setting an appropriate referential system, and the need to discriminate among patterns, processes and mechanisms. Second, we list and discuss the methodological approaches that have been used to study species saturation. These approaches vary in time and spatial scales, and in the variables and assumptions needed to assess saturation. We argue that assessing species saturation is possible, but that many studies conducted to date have conceptual and methodological flaws that prevent us from currently attaining a good idea of the occurrence of species saturation. © 2018 Cambridge Philosophical Society.

Microtheories for Spatial Data Infrastructures - Accounting for Diversity of Local Conceptualizations at a Global Level

Science.gov (United States)

Duce, Stephanie; Janowicz, Krzysztof

The categorization of our environment into feature types is an essential prerequisite for cartography, geographic information retrieval, routing applications, spatial decision support systems, and data sharing in general. However, there is no a priori conceptualization of the world and the creation of features and types is an act of cognition. Humans conceptualize their environment based on multiple criteria such as their cultural background, knowledge, motivation, and particularly by space and time. Sharing and making these conceptualizations explicit in a formal, unambiguous way is at the core of semantic interoperability. One way to cope with semantic heterogeneities is by standardization, i.e., by agreeing on a shared conceptualization. This bears the danger of losing local diversity. In contrast, this work proposes the use of microtheories for Spatial Data Infrastructures, such as INSPIRE, to account for the diversity of local conceptualizations while maintaining their semantic interoperability at a global level. We introduce a novel methodology to structure ontologies by spatial and temporal aspects, in our case administrative boundaries, which reflect variations in feature conceptualization. A local, bottom-up approach, based on non-standard inference, is used to compute global feature definitions which are neither too broad nor too specific. Using different conceptualizations of rivers and other geographic feature types, we demonstrate how the present approach can improve the INSPIRE data model and ease its adoption by European member states.

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.

A Study of Novice Science Teachers' Conceptualizations of Culturally Relevant Pedagogy

Science.gov (United States)

Redman, Elizabeth Horst

This qualitative study examined new science teachers' conceptualization of culturally relevant pedagogy (CRP). The study followed six novice science teachers from their preservice teaching placements into their first jobs as instructors of record, observing in their classrooms and interviewing them about their use of CRP. The study sought to understand (1) how the participating teachers conceptualize CRP in science, and (2) what challenges the teachers faced in trying to implement CRP. Findings suggest that the teachers conceptualized CRP in ways that were consistent with Enyedy, Danish and Fields' (2011) interpretations of relevance: relevance of authentic purpose, relevance of content and/or context, and relevance of practices. The teachers, however, translated those interpretations of relevance into their conceptualizations and classroom practice in a variety of ways. While they encountered difficulties in conceptualizing and practicing CRP, they also made productive moves in their practice and evidenced positive elements in their conceptualizations of CRP. In order to address the challenges these teachers faced in implementing CRP, I suggest an approach to teacher preparation in CRP that builds upon the understandings and productive moves the teachers evidenced in this study.

Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions

National Research Council Canada - National Science Library

Pai, Sharmila

1998-01-01

... on the potential energy surface were calculated using the 6-31G and 6-311 +Gbasis sets. DFT(B3LYP) geometry optimizations and zero-point corrections for critical points on the potential energy surface were calculated with the 6-31G, 6-311...

Synthesis, X-ray crystallography, and DFT calculations of a novel phosphoramide

Czech Academy of Sciences Publication Activity Database

Shariatinia, Z.; Dušek, Michal; Eigner, Václav

2014-01-01

Roč. 640, č. 14 (2014), 2945-2955 ISSN 0044-2313 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : phosphoramide * x-ray structure * DFT Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.160, year: 2014

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.

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.

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).

Self-consistent DFT +U method for real-space time-dependent density functional theory calculations

Science.gov (United States)

Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Rubio, Angel

2017-12-01

We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (ACBN0) self-consistent density-functional version of the DFT +U method [Phys. Rev. X 5, 011006 (2015), 10.1103/PhysRevX.5.011006] within the massively parallel real-space time-dependent density functional theory (TDDFT) code octopus. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of noncollinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition-metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self-consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the nonequilibrium properties of correlated systems.

Water dissociation and CO oxidation over Au/anatase catalyst. A DFT-D2 study

Science.gov (United States)

Saqlain, Muhammad Adnan; Hussain, Akhtar; Siddiq, Muhammad; Leitão, Alexandre A.

2018-03-01

With the help of DFT-D2 methodology, we have investigated the adsorption of water on clean anatase(001) and Au/anatase(001). In the former case, adsorption energies of H2O differ to small extent computed employing GGA = PW91 and DFT-D2 methods. While the GGA = PW91 predicts that water would desorb close to 650 K on the TiO2 surface, the DFT-D2 predicts that desorption is most likely to occur above 700 K. A comparison of water adsorption on TiO2 and Au/TiO2 surfaces shows that the TiO2 prefers dimer adsorption whereas the Au/TiO2 prefers monomer adsorption. We found that the diffusion of surface hydroxyls on to the Au cluster from the Au/TiO2 periphery is unlikely and it seems that the CO oxidation would occur at the Au/TiO2 boundary. The results show that water dissociation and CO oxidation steps occur easily on Au/TiO2 indicating that this could be good alternative catalyst for water gas shift reaction industry.

Proton affinities of maingroup-element hydrides and noble gases: trends across the periodic table, structural effects, and DFT validation

NARCIS (Netherlands)

Swart, M.; Rosler, E.; Bickelhaupt, F.M.

2006-01-01

We have carried out an extensive exploration of the gas-phase basicity of archetypal neutral bases across the periodic system using the generalized gradient approximation (GGA) of the density functional theory (DFT) at BP86/QZ4P//BP86/TZ2P. First, we validate DFT as a reliable tool for computing

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...

A Conceptual Derivation of Einstein's Postulates of Special Relativity.

Science.gov (United States)

Bearden, Thomas E.

This document presents a discussion and conceptual derivation of Einstein's postulates of special relativity. The perceptron approach appears to be a fundamentally new manner of regarding physical phenomena and it is hoped that physicists will interest themselves in the concept. (Author)

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.

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.

Synthesis, spectroscopy, X-ray crystallography, and DFT computations of nanosized phosphazenes

Czech Academy of Sciences Publication Activity Database

Shariatinia, Z.; Moghadam, E.J.; Maghsoudi, N.; Mousavi, H.S.M.; Dušek, Michal; Eigner, Václav

2015-01-01

Roč. 641, č. 5 (2015), s. 967-978 ISSN 0044-2313 Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : phosphazene * ultrasonic * nanoparticle * x-ray crystallography * DFT calculation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.261, year: 2015

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…

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…

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.

Simplified DFT methods for consistent structures and energies of large systems

Science.gov (United States)

Caldeweyher, Eike; Gerit Brandenburg, Jan

2018-05-01

Kohn–Sham density functional theory (DFT) is routinely used for the fast electronic structure computation of large systems and will most likely continue to be the method of choice for the generation of reliable geometries in the foreseeable future. Here, we present a hierarchy of simplified DFT methods designed for consistent structures and non-covalent interactions of large systems with particular focus on molecular crystals. The covered methods are a minimal basis set Hartree–Fock (HF-3c), a small basis set screened exchange hybrid functional (HSE-3c), and a generalized gradient approximated functional evaluated in a medium-sized basis set (B97-3c), all augmented with semi-classical correction potentials. We give an overview on the methods design, a comprehensive evaluation on established benchmark sets for geometries and lattice energies of molecular crystals, and highlight some realistic applications on large organic crystals with several hundreds of atoms in the primitive unit cell.

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

Alignment of the dye's molecular levels with the TiO2 band edges in dye-sensitized solar cells: a DFT-TDDFT study

International Nuclear Information System (INIS)

De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella

2008-01-01

We present a theoretical study of the lineup of the LUMO of Ru(II)-polypyridyl (N3 and N719) molecular dyes with the conduction band edge of a TiO 2 anatase nanoparticle. We use density functional theory (DFT) and the Car-Parrinello scheme for efficient optimization of the dye-nanoparticle systems, followed by hybrid B3LYP functional calculations of the electronic structure and time-dependent DFT (TDDFT) determination of the lowest vertical excitation energies. The electronic structure and TDDFT calculations are performed in water solution, using a continuum model. Various approximate procedures to compute the excited state oxidation potential of dye sensitizers are discussed. Our calculations show that the level alignment for the interacting nanoparticle-sensitizer system is very similar, within about 0.1 eV, to that for the separated TiO 2 and dye. The excellent agreement of our results with available experimental data indicates that the approach of this work could be used as an efficient predictive tool to help the optimization of dye-sensitized solar cells.

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.

Conceptual and methodological challenges to integrating SEA and cumulative effects assessment

International Nuclear Information System (INIS)

Gunn, Jill; Noble, Bram F.

2011-01-01

The constraints to assessing and managing cumulative environmental effects in the context of project-based environmental assessment are well documented, and the potential benefits of a more strategic approach to cumulative effects assessment (CEA) are well argued; however, such benefits have yet to be clearly demonstrated in practice. While it is widely assumed that cumulative effects are best addressed in a strategic context, there has been little investigation as to whether CEA and strategic environmental assessment (SEA) are a 'good fit' - conceptually or methodologically. This paper identifies a number of conceptual and methodological challenges to the integration of CEA and SEA. Based on results of interviews with international experts and practitioners, this paper demonstrates that: definitions and conceptualizations of CEA are typically weak in practice; approaches to effects aggregation vary widely; a systems perspective lacks in both SEA and CEA; the multifarious nature of SEA complicates CEA; tiering arrangements between SEA and project-based assessment are limited to non-existing; and the relationship of SEA to regional planning remains unclear.

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.

Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings

Czech Academy of Sciences Publication Activity Database

Socha, Ondřej; Hodgkinson, P.; Widdifield, C. M.; Yates, J. R.; Dračínský, Martin

2017-01-01

Roč. 121, č. 21 (2017), s. 4103-4113 ISSN 1089-5639 R&D Projects: GA ČR GA15-11223S Institutional support: RVO:61388963 Keywords : NMR spectroscopy * DFT calculations * quadrupolar coupling Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 2.847, year: 2016

A conceptual framework for analysing and measuring land-use intensity

DEFF Research Database (Denmark)

Erb, Karl-Heinz; Haberl, Helmut; Jepsen, Martin Rudbeck

2013-01-01

Large knowledge gaps currently exist that limit our ability to understand and characterise dynamics and patterns of land-use intensity: in particular, a comprehensive conceptual framework and a system of measurement are lacking. This situation hampers the development of a sound understanding...... of the mechanisms, determinants, and constraints underlying changes in land-use intensity. On the basis of a review of approaches for studying land-use intensity, we propose a conceptual framework to quantify and analyse land-use intensity. This framework integrates three dimensions: (a) input intensity, (b) output...

DFT study of the mechanism and stereoselectivity of the 1,3-dipolar ...

Indian Academy of Sciences (India)

and methyl acrylate) using DFT method. An ana- lysis of ..... field (SCRF)30,46 model based on the polarizable con- tinuum model (PCM) of Tomasi's group47 have been applied. ... stereoselectivity relative to the gas-phase since the trends of ...

Conceptual and Numerical Models for UZ Flow and Transport

International Nuclear Information System (INIS)

Liu, H.

2000-01-01

The purpose of this Analysis/Model Report (AMR) is to document the conceptual and numerical models used for modeling of unsaturated zone (UZ) fluid (water and air) flow and solute transport processes. This is in accordance with ''AMR Development Plan for U0030 Conceptual and Numerical Models for Unsaturated Zone (UZ) Flow and Transport Processes, Rev 00''. The conceptual and numerical modeling approaches described in this AMR are used for models of UZ flow and transport in fractured, unsaturated rock under ambient and thermal conditions, which are documented in separate AMRs. This AMR supports the UZ Flow and Transport Process Model Report (PMR), the Near Field Environment PMR, and the following models: Calibrated Properties Model; UZ Flow Models and Submodels; Mountain-Scale Coupled Processes Model; Thermal-Hydrologic-Chemical (THC) Seepage Model; Drift Scale Test (DST) THC Model; Seepage Model for Performance Assessment (PA); and UZ Radionuclide Transport Models

A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water

Energy Technology Data Exchange (ETDEWEB)

Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul, E-mail: tavan@physik.uni-muenchen.de [Lehrstuhl für BioMolekulare Optik, Ludwig-Maximilians Universität München, Oettingenstr. 67, 80538 München (Germany)

2016-03-21

The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). For the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a “first-principles” DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand.

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.

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

Synthesis of 4-((1E, 6E)-7-(4-hydroxy-3-methoxyphenyl)-3, 5-dioxohepta-1, 6-dienyl)-2-methoxyphenyl 4-fluorobenzoate, a novel monoester derivative of curcumin, its experimental and theoretical (DFT) studies

Science.gov (United States)

Srivastava, Sangeeta; Gupta, Preeti; Amandeep; Singh, Ranvijay Pratap

2016-04-01

Curcumin (1), isolated as a major component from the chloroform extract of Curcuma longa was converted to its ester derivative 4-((1E, 6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl)-2-methoxyphenyl 4-fluorobenzoate (2). The compound has been characterized with the help of 1H, 13C NMR, UV, IR and mass spectrometry. The molecular geometry of synthesized compound was calculated in ground state by Density functional theory (DFT/B3LYP) using 6-31G (d,p) basis set. 1H and 13C NMR chemical shifts were calculated in ground state by using Gauge-Including Atomic Orbital (GIAO) approach and these values were correlated with experimental observations. The electronic properties such as HOMO and LUMO energies were calculated using time dependent Density Functional Theory (TD-DFT). Stability of the molecule as a result of hyper conjugative interactions and electron delocalization were analysed using Natural bond orbital (NBO) analysis. Intramolecular interactions were analysed by AIM (Atom in molecule) approach. Global reactivity descriptors were calculated to study the reactive site within molecule. The vibrational wavenumbers were calculated using DFT method and assigned with the help of potential energy distribution (PED). First hyperpolarizability values have been calculated to describe the nonlinear optical (NLO) property of the synthesized compounds. Molecular electrostatic potential (MEP) analysis has also been carried out.

Capabilities for managing service innovation: towards a conceptual framework

NARCIS (Netherlands)

den Hertog, P.; van der Aa, W.; de Jong, M.W.

2010-01-01

Purpose - The purpose of this paper is to identify and reflect on a set of dynamic capabilities for managing service innovation and applies a dynamic capabilities view (DCV) of firms for managing service innovation. Design/methodology/approach - This theoretical paper offers a conceptual framework

Marco de referencia conceptual para la construcción de ambientes virtuales de enseñanza y aprendizaje / Frame of Conceptual Reference to the Construction of Virtual Environments of Education And Of Learning

Directory of Open Access Journals (Sweden)

Maria Elena Giraldo Ramirez

2007-01-01

Full Text Available Este texto pretende dar cuenta del marco de referencia conceptual que soporta los trabajos investigativos del Grupo EAV en torno al tema de la educación virtual y de las tecnologías de información y comunicación. Este marco plantea dos enfoques, el primero, un enfoque antropológico, para acercarse a la comprensión de la relación Tecnología-Comunicación-Educación que reconocemos como la tríada; y el segundo, un enfoque comunicacional que despliega la tríada contemporánea desde dos principios conceptuales: la mediación y la interacción.This paper tries to realize of the frame of conceptual reference that supports the works of research of the Group EAV around the topic of the virtual education and of the technologies of information and communication. This frame raises two approaches, the first one, an anthropologic approach, to approach the comprehension of the relation Technology, Communication and Education that we recognize as the triad; and the second one, a communication approach that develops the contemporary triad from two conceptual principles: the mediation and the interaction.

Structures of cefradine dihydrate and cefaclor dihydrate from DFT-D calculations

DEFF Research Database (Denmark)

van de Streek, Jacco; Rantanen, Jukka; Bond, Andrew D

2013-01-01

in the zwitterionic form in the two dihydrate structures. A potential ambiguity concerning the orientation of the cyclohexadienyl ring in cefradine dihydrate is also clarified, and on the basis of the calculated energies it is shown that disorder should not be expected at room temperature. The DFT-D methods can...

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

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.

A DFT-D study of structural and energetic properties of TiO2 modifications

International Nuclear Information System (INIS)

Moellmann, Jonas; Ehrlich, Stephan; Tonner, Ralf; Grimme, Stefan

2012-01-01

The structures and relative energies of the three naturally occurring modifications of titanium dioxide (rutile, brookite and anatase) were investigated. For an accurate description, atom-pairwise dispersion-corrected density functional theory (DFT-D) was applied. The DFT-D3 scheme was extended non-empirically to improve the description of Ti atoms in bulk systems. New dispersion coefficients were derived from TDDFT calculations for electrostatically embedded TiO 2 clusters. The dispersion coefficient C 6 TiTi is reduced by a factor of 18 compared to the free atom. The three TiO 2 modifications were optimized in periodic plane-wave calculations with dispersion-corrected GGA (PBE, revPBE) and hybrid density functionals (PBE0, revPBE0). The calculated lattice parameters are in good agreement with experimental data, in particular the dispersion-corrected PBE0 and revPBE0 hybrid functionals. Although the observed relative stabilities could not be reproduced in all cases, dispersion corrections improve the results. For an accurate description of bulk metal oxides, London dispersion is a prominent force that should not be neglected when energies and structures are computed with DFT. Additionally, the influence of dispersion interactions on the relaxation of the TiO 2 (110) surface is investigated.

The Dirac equation in electronic structure calculations: Accurate evaluation of DFT predictions for actinides

International Nuclear Information System (INIS)

Wills, John M.; Mattsson, Ann E.

2012-01-01

Brooks, Johansson, and Skriver, using the LMTO-ASA method and considerable insight, were able to explain many of the ground state properties of the actinides. In the many years since this work was done, electronic structure calculations of increasing sophistication have been applied to actinide elements and compounds, attempting to quantify the applicability of DFT to actinides and actinide compounds and to try to incorporate other methodologies (i.e. DMFT) into DFT calculations. Through these calculations, the limits of both available density functionals and ad hoc methodologies are starting to become clear. However, it has also become clear that approximations used to incorporate relativity are not adequate to provide rigorous tests of the underlying equations of DFT, not to mention ad hoc additions. In this talk, we describe the result of full-potential LMTO calculations for the elemental actinides, comparing results obtained with a full Dirac basis with those obtained from scalar-relativistic bases, with and without variational spin-orbit. This comparison shows that the scalar relativistic treatment of actinides does not have sufficient accuracy to provide a rigorous test of theory and that variational spin-orbit introduces uncontrolled errors in the results of electronic structure calculations on actinide elements.

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)

THE IMPORTANCE OF CONCEPTUAL MAPS IN ACCOUNTING CURRICULUM

Directory of Open Access Journals (Sweden)

2015-07-01

Full Text Available This paper provides a model for using conceptual maps in accounting courses. While this notion is commonly used in natural science education, it is less known inaccounting education. Conceptual maps are tools that raise significant learning in the classroom. As teachers, we are challenged to change our curriculum and teaching methods. We are going to present a literature review of this concept, identifying its basic principles and strategies of development. Reading them in accounting education academic perspective will allow us to evaluate to what extent is a method that is suitable for teaching and learning in this field. Following Trébucq and Noel (2006, the set of selected information will be the basis of a study applied on some students in Romanian space in order to observe the extent to which the use of conceptual maps to help structuring and strengthening specialized concepts. This work seen as a qualitative research shows that by using conceptual maps we both improve what students learn and develop higher-order skill competencies demanded by the accounting profession. This paper brings the following contributions to knowledge. First it adds to a limited number of education papers that puts conceptual maps in an accounting context. Second, it is the first paper in Romanian context that show how concept maps can be used for both the students and the teachers in accounting education field by promoting self-learning and life-long learning skills. The main conclusion of the study conducted consists in the fact that this concept should be integrated into the Romanian accounting curriculum. Hence we outlined a three-dimensional approach on using conceptual maps advantage for students: first is the fact that reflects their own knowledge at the beginning of an accounting course, second show the progress made during the course and finally helps students to synthesize information gained.

GW quasiparticle bandgaps of anatase TiO2 starting from DFT + U.

Science.gov (United States)

Patrick, Christopher E; Giustino, Feliciano

2012-05-23

We investigate the quasiparticle band structure of anatase TiO(2), a wide gap semiconductor widely employed in photovoltaics and photocatalysis. We obtain GW quasiparticle energies starting from density-functional theory (DFT) calculations including Hubbard U corrections. Using a simple iterative procedure we determine the value of the Hubbard parameter yielding a vanishing quasiparticle correction to the fundamental bandgap of anatase TiO(2). The bandgap (3.3 eV) calculated using this optimal Hubbard parameter is smaller than the value obtained by applying many-body perturbation theory to standard DFT eigenstates and eigenvalues (3.7 eV). We extend our analysis to the rutile polymorph of TiO(2) and reach similar conclusions. Our work highlights the role of the starting non-interacting Hamiltonian in the calculation of GW quasiparticle energies in TiO(2) and suggests an optimal Hubbard parameter for future calculations.

Complexation of the lithium cation with beauvericin: experimental and DFT study

Czech Academy of Sciences Publication Activity Database

Makrlík, E.; Toman, Petr; Vaňura, P.

2012-01-01

Roč. 1024, 26 September (2012), s. 142-145 ISSN 0022-2860 R&D Projects: GA ČR(CZ) GAP205/10/2280 Institutional research plan: CEZ:AV0Z40500505 Institutional support: RVO:61389013 Keywords : extraction * DFT * complexation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.404, year: 2012

CONCEPTUAL CHALLENGES IN UNDERSTANDING INNOVATIVE EDUCATION IN ORGANIZATIONAL CONTEXT

Directory of Open Access Journals (Sweden)

Mikhail Klarin

2016-06-01

Full Text Available The paper suggests shifts in educational thinking about adult and continuing education practices including: goal setting, nature of the learner, character of education, and its elements including the sources in the educational process, evaluation of its outcomes, and social (micro-social role of education. The author explores innovative vs. conventional adult learning, and introduces several new approaches to adult education. Several conceptual challenges (paradoxes are considered that do not fit the traditional educationalist’s thinking. The conceptual shifts are explored as cognitive gaps, leading to insights about the nature of adult education, and pragmatic changes in shaping education to transform individual and collective experience.

DFT-based prediction of reactivity of short-chain alcohol dehydrogenase

Science.gov (United States)

Stawoska, I.; Dudzik, A.; Wasylewski, M.; Jemioła-Rzemińska, M.; Skoczowski, A.; Strzałka, K.; Szaleniec, M.

2017-06-01

The reaction mechanism of ketone reduction by short chain dehydrogenase/reductase, ( S)-1-phenylethanol dehydrogenase from Aromatoleum aromaticum, was studied with DFT methods using cluster model approach. The characteristics of the hydride transfer process were investigated based on reaction of acetophenone and its eight structural analogues. The results confirmed previously suggested concomitant transfer of hydride from NADH to carbonyl C atom of the substrate with proton transfer from Tyr to carbonyl O atom. However, additional coupled motion of the next proton in the proton-relay system, between O2' ribose hydroxyl and Tyr154 was observed. The protonation of Lys158 seems not to affect the pKa of Tyr154, as the stable tyrosyl anion was observed only for a neutral Lys158 in the high pH model. The calculated reaction energies and reaction barriers were calibrated by calorimetric and kinetic methods. This allowed an excellent prediction of the reaction enthalpies (R2 = 0.93) and a good prediction of the reaction kinetics (R2 = 0.89). The observed relations were validated in prediction of log K eq obtained for real whole-cell reactor systems that modelled industrial synthesis of S-alcohols.

Effectiveness of Conceptual Change Texts: A Meta Analysis

Science.gov (United States)

Armagan, Fulya Öner; Keskin, Melike Özer; Akin, Beril Salman

2017-01-01

The purpose of this study was to determine the overall effectiveness of conceptual change texts (CCTs) on academic achievement and to find out if effectiveness was related to some characteristics of the study. It followed up a Meta-analysis research approach. 42 published and unpublished studies, published between 1995 and 2010, and 42 experiment…

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.

Hindered rotational energy barriers of BH4- tetrahedra in β-Mg(BH4)2 from quasielastic neutron scattering and DFT calculations

DEFF Research Database (Denmark)

Blanchard, Didier; Maronsson, Jon Bergmann; Riktor, M.D.

2012-01-01

, around the 2-fold (C2) and 3-fold (C3) axes were observed at temperatures from 120 to 440 K. The experimentally obtained activation energies (EaC2 = 39 and 76 meV and EaC3 = 214 meV) and mean residence times between reorientational jumps are comparable with the energy barriers obtained from DFT......In this work, hindered rotations of the BH4- tetrahedra in Mg(BH4)2 were studied by quasielastic neutron scattering, using two instruments with different energy resolution, in combination with density functional theory (DFT) calculations. Two thermally activated reorientations of the BH4- units...... calculations. A linear dependency of the energy barriers for rotations around the C2 axis parallel to the Mg-Mg axis with the distance between these two axes was revealed by the DFT calculations. At the lowest temperature (120 K) only 15% of the BH4- units undergo rotational motion and from comparison with DFT...

Favorable performance of the DFT methods in predicting the minimum-energy structure of the lowest triplet state of WF4

International Nuclear Information System (INIS)

Gutowski, M.; Univ. of Utah, Salt Lake City, UT

1999-01-01

The tetrahedral structure of the lowest triplet state of the WF 4 complex was examined using different variants of the density functional theory (DFT) and conventional ab initio methods. The low-level, conventional, ab initio methods, such as SCF, MP2, MP3, and CISD, predict the tetrahedral structure to be a minimum, whereas the DFT schemes predict an imaginary frequency for the e vibrational mode. Only after recovering electron correlation effects at the MP4 and higher levels, the conventional electronic structure methods also predict the T d structure to be a second-order stationary point. This is not the correlation but the exchange part of the DFT functionals which is responsible for the discrepancy between the DFT and low-level, conventional, ab initio predictions. The lowering of symmetry to C 2v leads to a minimum on the lowest triplet potential energy surface and the electronic energy difference between the T d and C 2v stationary points amounts to 0.85 and 0.96 kcal/mol at the B3LYP and CCSD(T) levels, respectively

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...

Towards a conceptual description of Physical and Rehabilitation Medicine.

Science.gov (United States)

Gutenbrunner, Christoph; Meyer, Thorsten; Melvin, John; Stucki, Gerold

2011-09-01

Physical and Rehabilitation Medicine (PRM) is an independent medical specialty focusing on the improvement of functioning. A shared understanding of concepts is of vital importance for integrated action in this field. The aim of the present paper is to provide a conceptual model of PRM, to give background on its development and adoptions, and to explain the choice of terms, phrases, and concepts. It is based on the terms and concepts of the International Classification of Functioning, Disability and Health (ICF) that provides a widely accepted conceptual model and taxonomy of human functioning. Based on the White Book on Physical and Rehabilitation Medicine in Europe of 2006 a first proposal for a conceptual description of rehabilitation has been published in 2007. This proposal has been subjected to comments for modifications and amendments. E.g. it was underlined that PRM can apply both a health condition perspective including curative approaches and measures aiming at body functions and structures and a multi-dimensional and multi-professional team approach aiming to optimize functioning from a comprehensive functioning and disability perspective. The interaction between the PRM specialist and the person should be characterized as a partnership. PRM specialists work across all areas of health services and across all age groups. In summary, the specialty of PRM is characterized as the medicine of functioning.

Conceptual and visual features contribute to visual memory for natural images.

Directory of Open Access Journals (Sweden)

Gesche M Huebner

Full Text Available We examined the role of conceptual and visual similarity in a memory task for natural images. The important novelty of our approach was that visual similarity was determined using an algorithm [1] instead of being judged subjectively. This similarity index takes colours and spatial frequencies into account. For each target, four distractors were selected that were (1 conceptually and visually similar, (2 only conceptually similar, (3 only visually similar, or (4 neither conceptually nor visually similar to the target image. Participants viewed 219 images with the instruction to memorize them. Memory for a subset of these images was tested subsequently. In Experiment 1, participants performed a two-alternative forced choice recognition task and in Experiment 2, a yes/no-recognition task. In Experiment 3, testing occurred after a delay of one week. We analyzed the distribution of errors depending on distractor type. Performance was lowest when the distractor image was conceptually and visually similar to the target image, indicating that both factors matter in such a memory task. After delayed testing, these differences disappeared. Overall performance was high, indicating a large-capacity, detailed visual long-term memory.

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....

RHF and DFT study of the optimized molecular structure and atomic ...

African Journals Online (AJOL)

Restricted HartreeFock (RHF) and Density Functional Theory (DFT) studies were carried out on the organic semi conductor material Pentacene. 6-31G and 6-31G* basis sets were used to optimize the molecule and compute the charge distribution at both levels of theory. The results show that the Carbon-Hydrogen bonds in ...

IsoDAR@KamLAND: A Conceptual Design Report for the Technical Facility

CERN Document Server

Abs, M; Alonso, J R; Axani, S; Barletta, W A; Barlow, R; Bartoszek, L; Bungau, A; Calabretta, L; Calanna, A; Campo, D; Castro, G; Celona, L; Collin, G H; Conrad, J M; Gammino, S; Johnson, R; Karagiorgi, G; Kayser, S; Kleeven, W; Kolano, A; Labrecque, F; Loinaz, W A; Minervini, J; Moulai, M H; Okuno, H; Owen, H; Papavassiliou, V; Shaevitz, M H; Shimizu, I; Shokair, T M; Sorensen, K F; Spitz, J; Toups, M; Vagins, M; Van Bibber, K; Wascko, M O; Winklehner, D; Winslow, L A; Yang, J J

2015-01-01

This conceptual design report describes the technical facility for the IsoDAR electron-antineutrino source at KamLAND. The IsoDAR source will allow an impressive program of neutrino oscillation and electroweak physics to be performed at KamLAND. This report provides information on the physics case, the conceptual design for the subsystems, alternative designs considered, specifics of installation at KamLAND, and identified needs for future development. We discuss the risks we have identified and our approach to mitigating those risks with this design. A substantial portion of the conceptual design is based on three years of experimental efforts and on industry experience. This report also includes information on the conventional facilities.

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

Structure prediction of nanoclusters; a direct or a pre-screened search on the DFT energy landscape?

Science.gov (United States)

Farrow, M R; Chow, Y; Woodley, S M

2014-10-21

The atomic structure of inorganic nanoclusters obtained via a search for low lying minima on energy landscapes, or hypersurfaces, is reported for inorganic binary compounds: zinc oxide (ZnO)n, magnesium oxide (MgO)n, cadmium selenide (CdSe)n, and potassium fluoride (KF)n, where n = 1-12 formula units. The computational cost of each search is dominated by the effort to evaluate each sample point on the energy landscape and the number of required sample points. The effect of changing the balance between these two factors on the success of the search is investigated. The choice of sample points will also affect the number of required data points and therefore the efficiency of the search. Monte Carlo based global optimisation routines (evolutionary and stochastic quenching algorithms) within a new software package, viz. Knowledge Led Master Code (KLMC), are employed to search both directly and after pre-screening on the DFT energy landscape. Pre-screening includes structural relaxation to minimise a cheaper energy function - based on interatomic potentials - and is found to improve significantly the search efficiency, and typically reduces the number of DFT calculations required to locate the local minima by more than an order of magnitude. Although the choice of functional form is important, the approach is robust to small changes to the interatomic potential parameters. The computational cost of initial DFT calculations of each structure is reduced by employing Gaussian smearing to the electronic energy levels. Larger (KF)n nanoclusters are predicted to form cuboid cuts from the rock-salt phase, but also share many structural motifs with (MgO)n for smaller clusters. The transition from 2D rings to 3D (bubble, or fullerene-like) structures occur at a larger cluster size for (ZnO)n and (CdSe)n. Differences between the HOMO and LUMO energies, for all the compounds apart from KF, are in the visible region of the optical spectrum (2-3 eV); KF lies deep in the UV region

A conceptual framework for studying the strength of plant-animal mutualistic interactions.

Science.gov (United States)

Vázquez, Diego P; Ramos-Jiliberto, Rodrigo; Urbani, Pasquinell; Valdovinos, Fernanda S

2015-04-01

The strength of species interactions influences strongly the structure and dynamics of ecological systems. Thus, quantifying such strength is crucial to understand how species interactions shape communities and ecosystems. Although the concepts and measurement of interaction strength in food webs have received much attention, there has been comparatively little progress in the context of mutualism. We propose a conceptual scheme for studying the strength of plant-animal mutualistic interactions. We first review the interaction strength concepts developed for food webs, and explore how these concepts have been applied to mutualistic interactions. We then outline and explain a conceptual framework for defining ecological effects in plant-animal mutualisms. We give recommendations for measuring interaction strength from data collected in field studies based on a proposed approach for the assessment of interaction strength in plant-animal mutualisms. This approach is conceptually integrative and methodologically feasible, as it focuses on two key variables usually measured in field studies: the frequency of interactions and the fitness components influenced by the interactions. © 2015 John Wiley & Sons Ltd/CNRS.

The meaning of dwelling features : Conceptual and methodological issues

NARCIS (Netherlands)

Coolen, H.C.C.H.

2008-01-01

This study is about the meaning of dwelling features. It relates the research areas of housing preferences and the meaning of a dwelling with each other and with aspects of the means-end approach as applied in marketing research. It results in a conceptual and methodological framework for studying

Successes and failures of DFT functionals in acid/base and redox reactions of organic and biochemical interest

OpenAIRE

Silva, Pedro J.; Ramos, Maria João

2011-01-01

The performance of 18 different DFT functionals in the prediction of absolute and relative energies of organic and biochemical acid/base and redox reactions was evaluated, using MP2 extrapolated to the complete basis set limit and CCSD(T)/aug-cc-pVTZ energies as benchmark. Absolute reduction energies were predicted with relatively large average errors (2–4 kcal mol−1) except for the best functional, PBE0 (1.3 ± 1.2 kcal mol−1). The DFT predictions of relative reduction energies afforded mean ...

Progress in Visualizing Atomic Size Effects with DFT-Chemical Pressure Analysis: From Isolated Atoms to Trends in AB5 Intermetallics.

Science.gov (United States)

Berns, Veronica M; Engelkemier, Joshua; Guo, Yiming; Kilduff, Brandon J; Fredrickson, Daniel C

2014-08-12

The notion of atomic size poses an important challenge to chemical theory: empirical evidence has long established that atoms have spatial requirements, which are summarized in tables of covalent, ionic, metallic, and van der Waals radii. Considerations based on these radii play a central role in the design and interpretation of experiments, but few methods are available to directly support arguments based on atomic size using electronic structure methods. Recently, we described an approach to elucidating atomic size effects using theoretical calculations: the DFT-Chemical Pressure analysis, which visualizes the local pressures arising in crystal structures from the interactions of atomic size and electronic effects. Using this approach, a variety of structural phenomena in intermetallic phases have already been understood in terms that provide guidance to new synthetic experiments. However, the applicability of the DFT-CP method to the broad range of the structures encountered in the solid state is limited by two issues: (1) the difficulty of interpreting the intense pressure features that appear in atomic core regions and (2) the need to divide space among pairs of interacting atoms in a meaningful way. In this article, we describe general solutions to these issues. In addressing the first issue, we explore the CP analysis of a test case in which no core pressures would be expected to arise: isolated atoms in large boxes. Our calculations reveal that intense core pressures do indeed arise in these virtually pressure-less model systems and allow us to trace the issue to the shifts in the voxel positions relative to atomic centers upon expanding and contracting the unit cell. A compensatory grid unwarping procedure is introduced to remedy this artifact. The second issue revolves around the difficulty of interpreting the pressure map in terms of interatomic interactions in a way that respects the size differences of the atoms and avoids artificial geometrical

Spectroscopic and DFT Study of RhIII Chloro Complex Transformation in Alkaline Solutions.

Science.gov (United States)

Vasilchenko, Danila B; Berdyugin, Semen N; Korenev, Sergey V; O'Kennedy, Sean; Gerber, Wilhelmus J

2017-09-05

The hydrolysis of [RhCl 6 ] 3- in NaOH-water solutions was studied by spectrophotometric methods. The reaction proceeds via successive substitution of chloride with hydroxide to quantitatively form [Rh(OH) 6 ] 3- . Ligand substitution kinetics was studied in an aqueous 0.434-1.085 M NaOH matrix in the temperature range 5.5-15.3 °C. Transformation of [RhCl 6 ] 3- into [RhCl 5 (OH)] 3- was found to be the rate-determining step with activation parameters of ΔH † = 105 ± 4 kJ mol -1 and ΔS † = 59 ± 10 J K -1 mol -1 . The coordinated hydroxo ligand(s) induces rapid ligand substitution to form [Rh(OH) 6 ] 3- . By simulating ligand substitution as a dissociative mechanism, using density functional theory (DFT), we can now explain the relatively fast and slow kinetics of chloride substitution in basic and acidic matrices, respectively. Moreover, the DFT calculated activation energies corroborated experimental data that the kinetic stereochemical sequence of [RhCl 6 ] 3- hydrolysis in an acidic solution proceeds as [RhCl 6 ] 3- → [RhCl 5 (H 2 O)] 2- → cis-[RhCl 4 (H 2 O) 2 ] - . However, DFT calculations predict in a basic solution the trans route of substitution [RhCl 6 ] 3- → [RhCl 5 (OH)] 3- → trans-[RhCl 4 (OH) 2 ] 3- is kinetically favored.

Spectro-electrochemical and DFT study of tenoxicam metabolites formed by electrochemical oxidation

International Nuclear Information System (INIS)

Ramírez-Silva, M.T.; Guzmán-Hernández, D.S.; Galano, A.; Rojas-Hernández, A.; Corona-Avendaño, S.; Romero-Romo, M.; Palomar-Pardavé, M.

2013-01-01

Highlights: • Tenoxicam deprotonation and electrochemical oxidation were studied. • Both spectro-electrochemical and theoretical DFT studies were considered. • It was found that the ampholitic species of tenoxicam is a zwitterion. • Electrochemical oxidation of tenoxicam yields two non-electroactive products. • The nature of these fragments was further confirmed by a chromatography study. -- Abstract: From experimental (spectro-electrochemical) and theoretical (DFT) studies, the mechanisms of tenoxicam deprotonation and electrochemical oxidation were assessed. From these studies, new insights on the nature of the ampholitic species involved during tenoxicam's deprotonation in aqueous solution are presented; see scheme A. Moreover, it is shown that, after the analysis of two different reaction schemes that involve up to 10 different molecules and 12 reaction paths, the electrochemical oxidation of tenoxicam, yields two non-electroactive products that are predominately formed by its fragmentation, after the loss of two electrons. The nature of these fragments was further confirmed by a chromatography study

GEOQUIMICO : an interactive tool for comparing sorption conceptual models (surface complexation modeling versus K[D])

International Nuclear Information System (INIS)

Hammond, Glenn E.; Cygan, Randall Timothy

2007-01-01

Within reactive geochemical transport, several conceptual models exist for simulating sorption processes in the subsurface. Historically, the K D approach has been the method of choice due to ease of implementation within a reactive transport model and straightforward comparison with experimental data. However, for modeling complex sorption phenomenon (e.g. sorption of radionuclides onto mineral surfaces), this approach does not systematically account for variations in location, time, or chemical conditions, and more sophisticated methods such as a surface complexation model (SCM) must be utilized. It is critical to determine which conceptual model to use; that is, when the material variation becomes important to regulatory decisions. The geochemical transport tool GEOQUIMICO has been developed to assist in this decision-making process. GEOQUIMICO provides a user-friendly framework for comparing the accuracy and performance of sorption conceptual models. The model currently supports the K D and SCM conceptual models. The code is written in the object-oriented Java programming language to facilitate model development and improve code portability. The basic theory underlying geochemical transport and the sorption conceptual models noted above is presented in this report. Explanations are provided of how these physicochemical processes are instrumented in GEOQUIMICO and a brief verification study comparing GEOQUIMICO results to data found in the literature is given

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...

Conceptual representations in mind and brain: theoretical developments, current evidence and future directions.

Science.gov (United States)

Kiefer, Markus; Pulvermüller, Friedemann

2012-07-01

Conceptual representations in long-term memory crucially contribute to perception and action, language and thought. However, the precise nature of these conceptual memory traces is discussed controversially. In particular, the grounding of concepts in the sensory and motor brain systems is the focus of a current debate. Here, we review theoretical accounts of the structure and neural basis of conceptual memory and evaluate them in light of recent empirical evidence. Models of conceptual processing can be distinguished along four dimensions: (i) amodal versus modality-specific, (ii) localist versus distributed, (iii) innate versus experience-dependent, and (iv) stable versus flexible. A systematic review of behavioral and neuroimaging studies in healthy participants along with brain-damaged patients will then be used to evaluate the competing theoretical approaches to conceptual representations. These findings indicate that concepts are flexible, distributed representations comprised of modality-specific conceptual features. Conceptual features are stored in distinct sensory and motor brain areas depending on specific sensory and motor experiences during concept acquisition. Three important controversial issues are highlighted, which require further clarification in future research: the existence of an amodal conceptual representation in the anterior temporal lobe, the causal role of sensory and motor activation for conceptual processing and the grounding of abstract concepts in perception and action. We argue that an embodiment view of conceptual representations realized as distributed sensory and motor cell assemblies that are complemented by supramodal integration brain circuits may serve as a theoretical framework to guide future research on concrete and abstract concepts. Copyright © 2011 Elsevier Srl. All rights reserved.

First-principles kinetic Monte Carlo simulations of ammonia oxidation at RuO{sub 2}(110): Selectivity vs. semi-local DFT

Energy Technology Data Exchange (ETDEWEB)

Mangold, Claudia [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany); Reuter, Karsten [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany); Technische Universitaet, Muenchen (Germany)

2011-07-01

Reaching a detailed mechanistic understanding of high selectivity in surface catalytic processes is one of the central goals in present-day catalysis research. The Surface Science approach to this problem focuses on the investigation of well-defined model systems that reduce the complexity but still capture the relevant aspects. In this respect, the almost 100% selectivity reported in detailed experiments for the oxidation of NH{sub 3} to NO at RuO{sub 2}(110) presents an ideal benchmark for a quantitative theoretical analysis. To this end we perform detailed kinetic Monte Carlo simulations based on kinetic parameters derived from density-functional theory (DFT). The obtained turnover frequency for molecular nitrogen is in rather good agreement with the experimental data. However, even with an extended set of elementary processes we are not able to reproduce the experimental findings for the production of NO and therewith the selectivity. The central quantities that decisively determine the latter are the binding energy of NO and the N diffusion barrier. Suspecting the approximate energetics obtained with the employed semi-local DFT functional as reason for the discrepancy, we recalculate the kinetic parameters with different functionals and discuss the resulting effects in the kMC simulations.

Conceptualizing Digital Literacies and Digital Ethics for Sustainability Education

Science.gov (United States)

Brown, Susan A.

2014-01-01

Purpose: The purpose of this paper is to discuss the need for integrating a focus on digital literacies and digital ethics into sustainability education, proposing a conceptualization of these for sustainability education. Design/methodology/approach: The paper draws on relevant literature in the field of sustainability education and in the field…

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.

Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case

KAUST Repository

Sini, Gjergji

2011-03-08

We have evaluated the performance of several density functional theory (DFT) functionals for the description of the ground-state electronic structure and charge transfer in donor/acceptor complexes. The tetrathiafulvalene- tetracyanoquinodimethane (TTF-TCNQ) complex has been considered as a model test case. Hybrid functionals have been chosen together with recently proposed long-range corrected functionals (ωB97X, ωB97X-D, LRC-ωPBEh, and LC-ωPBE) in order to assess the sensitivity of the results to the treatment and magnitude of exact exchange. The results show an approximately linear dependence of the ground-state charge transfer with the HOMO TTF-LUMOTCNQ energy gap, which in turn depends linearly on the percentage of exact exchange in the functional. The reliability of ground-state charge transfer values calculated in the framework of a monodeterminantal DFT approach was also examined. © 2011 American Chemical Society.

Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case

KAUST Repository

Sini, Gjergji; Sears, John S.; Brédas, Jean-Luc

2011-01-01

We have evaluated the performance of several density functional theory (DFT) functionals for the description of the ground-state electronic structure and charge transfer in donor/acceptor complexes. The tetrathiafulvalene- tetracyanoquinodimethane (TTF-TCNQ) complex has been considered as a model test case. Hybrid functionals have been chosen together with recently proposed long-range corrected functionals (ωB97X, ωB97X-D, LRC-ωPBEh, and LC-ωPBE) in order to assess the sensitivity of the results to the treatment and magnitude of exact exchange. The results show an approximately linear dependence of the ground-state charge transfer with the HOMO TTF-LUMOTCNQ energy gap, which in turn depends linearly on the percentage of exact exchange in the functional. The reliability of ground-state charge transfer values calculated in the framework of a monodeterminantal DFT approach was also examined. © 2011 American Chemical Society.

International Workshop on Electronic Density Functional Theory : Recent Progress and New Directions

CERN Document Server

Vignale, Giovanni; Das, Mukunda

1998-01-01

This book is an outcome of the International Workshop on Electronic Density Functional Theory, held at Griffith University in Brisbane, Australia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the informal style for which Australia is famous. A list of participants is given at the end of the book. Density functional theory (DFT) is a subtle approach to the very difficult problem of predicting the behavior of many interacting particles. A major application is the study of many-electron systems. This was the workshop theme, embracing inter alia computational chemistry and condensed matter physics. DFT circumvents the more conceptually straightforward (but more computationally intensive) approach in which one solves the many-body Schrodinger equation. It relies instead on r...

Conceptual Model of Quantities, Units, Dimensions, and Values

Science.gov (United States)

Rouquette, Nicolas F.; DeKoenig, Hans-Peter; Burkhart, Roger; Espinoza, Huascar

2011-01-01

JPL collaborated with experts from industry and other organizations to develop a conceptual model of quantities, units, dimensions, and values based on the current work of the ISO 80000 committee revising the International System of Units & Quantities based on the International Vocabulary of Metrology (VIM). By providing support for ISO 80000 in SysML via the International Vocabulary of Metrology (VIM), this conceptual model provides, for the first time, a standard-based approach for addressing issues of unit coherence and dimensional analysis into the practice of systems engineering with SysML-based tools. This conceptual model provides support for two kinds of analyses specified in the International Vocabulary of Metrology (VIM): coherence of units as well as of systems of units, and dimension analysis of systems of quantities. To provide a solid and stable foundation, the model for defining quantities, units, dimensions, and values in SysML is explicitly based on the concepts defined in VIM. At the same time, the model library is designed in such a way that extensions to the ISQ (International System of Quantities) and SI Units (Systeme International d Unites) can be represented, as well as any alternative systems of quantities and units. The model library can be used to support SysML user models in various ways. A simple approach is to define and document libraries of reusable systems of units and quantities for reuse across multiple projects, and to link units and quantity kinds from these libraries to Unit and QuantityKind stereotypes defined in SysML user models.

PdCu alloy nanoparticle-decorated copper nanotubes as enhanced electrocatalysts: DFT prediction validated by experiment

Science.gov (United States)

Wu, Dengfeng; Xu, Haoxiang; Cao, Dapeng; Fisher, Adrian; Gao, Yi; Cheng, Daojian

2016-12-01

In order to combine the advantages of both 0D and 1D nanostructured materials into a single catalyst, density functional theory (DFT) calculations have been used to study the PdCu alloy NP-decorated Cu nanotubes (PdCu@CuNTs). These present a significant improvement of the electrocatalytic activity of formic acid oxidation (FAO). Motivated by our theoretical work, we adopted the seed-mediated growth method to successfully synthesize the nanostructured PdCu@CuNTs. The new catalysts triple the catalytic activity for FAO, compared with commercial Pd/C. In summary, our work provides a new strategy for the DFT prediction and experimental synthesis of novel metal NP-decorated 1D nanostructures as electrocatalysts for fuel cells.

Upgrading geometry conceptual understanding and strategic competence through implementing rigorous mathematical thinking (RMT)

Science.gov (United States)

Nugraheni, Z.; Budiyono, B.; Slamet, I.

2018-03-01

To reach higher order thinking skill, needed to be mastered the conceptual understanding and strategic competence as they are two basic parts of high order thinking skill (HOTS). RMT is a unique realization of the cognitive conceptual construction approach based on Feurstein with his theory of Mediated Learning Experience (MLE) and Vygotsky’s sociocultural theory. This was quasi-experimental research which compared the experimental class that was given Rigorous Mathematical Thinking (RMT) as learning method and the control class that was given Direct Learning (DL) as the conventional learning activity. This study examined whether there was different effect of two learning model toward conceptual understanding and strategic competence of Junior High School Students. The data was analyzed by using Multivariate Analysis of Variance (MANOVA) and obtained a significant difference between experimental and control class when considered jointly on the mathematics conceptual understanding and strategic competence (shown by Wilk’s Λ = 0.84). Further, by independent t-test is known that there was significant difference between two classes both on mathematical conceptual understanding and strategic competence. By this result is known that Rigorous Mathematical Thinking (RMT) had positive impact toward Mathematics conceptual understanding and strategic competence.

From Mahan excitons to Landau levels at high magnetic fields: 2DFT spectroscopy reveals hidden quantum correlations (Conference Presentation)

Science.gov (United States)

Karaiskaj, Denis

2017-02-01

Two-dimensional electron gases have been the subject of research for decades. Modulation doped GaAs quantum wells in the absence of magnetic fields exhibit interesting many-body physics such as the Fermi edge singularity or Mahan exciton and can be regarded as a collective excitation of the system. Under high magnetic fields Landau levels form which have been studied using transport and optical measurements. Nonlinear coherent two-dimensional Fourier transform (2DFT) spectroscopy however provides new insights into these systems. We present the 2DFT spectra of Mahan Excitons associated with the heavy-hole and light-hole resonances observed in a modulation doped GaAs/AlGaAs single quantum well [1]. These resonances are observed to be strongly coupled through many-body interactions. The 2DFT spectra were measured using co-linear, cross-linear, and co-circular polarizations and reveal striking differences. Furthermore, 2DFT spectra at high magnetic fields performed at the National High Magnetic Field Lab (NHMFL) in Tallahassee, Florida will be discussed. The spectra exhibit new features and peculiar line shapes suggesting interesting underlying physics. [1] J. Paul, C. E. Stevens, C. Liu, P. Dey, C. McIntyre, V. Turkowski, J. L. Reno, D. J. Hilton, and D. Karaiskaj, Phys. Rev. Lett.116, 157401 (2016).

Using Multilevel Modeling in Language Assessment Research: A Conceptual Introduction

Science.gov (United States)

Barkaoui, Khaled

2013-01-01

This article critiques traditional single-level statistical approaches (e.g., multiple regression analysis) to examining relationships between language test scores and variables in the assessment setting. It highlights the conceptual, methodological, and statistical problems associated with these techniques in dealing with multilevel or nested…

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.

Governing the quality and safety of healthcare: A conceptual framework.

Science.gov (United States)

Brown, Alison; Dickinson, Helen; Kelaher, Margaret

2018-04-01

Recent research has advanced understanding of corporate governance of healthcare quality, highlighting the need for future empirical work to develop beyond a focus on board composition to a more detailed exploration of the internal workings of governance that influence board engagement and activities. This paper proposes a conceptual framework to guide empirical research examining the work of board and senior management in governing healthcare quality. To generate this framework, existing conceptual approaches and key constructs influencing effectiveness are identified in the governance literature. Commonalities between governance and team effectiveness literature are mapped and suggest a number of key constructs in the team effectiveness literature are applicable to, but not yet fully explored, within the governance literature. From these we develop a healthcare governance conceptual framework encompassing both literatures, that outlines input and mediating factors influencing governance. The mapping process highlights gaps in research related to board dynamics and external influences that require further investigation. Organizing the multiple complex factors that influence governance of healthcare quality in a conceptual framework brings a new perspective to structuring theory-led research and informing future policy initiatives. Copyright © 2018 Elsevier Ltd. All rights reserved.

Probing the molecular and electronic structure of the lichen metabolite usnic acid: A DFT study

International Nuclear Information System (INIS)

Galasso, V.

2010-01-01

Graphical abstract: DFT calculations of structural preferences, acidic properties, carbonyl vibrations, 13 C NMR chemical shifts, and absorption spectrum account for the unique structural backbone, chemical behaviour, and spectroscopic properties of usnic acid, the cortical pigment and potent reactive of lichens. - Abstract: The molecular structure of usnic acid was investigated by the density functional theory (DFT). Two keto-enol tautomers are nearly isoenergetic and more stable than other tautomers. Noteworthy is the energy difference among the three intramolecular O-H...O hydrogen bonds. The DFT/PCM calculated dissociation constants account for the acidic sequence of the three OH-groups. The electronic structure was also studied by calculating IR/Raman, NMR, and absorption features. A reliable assignment of the 'fingerprint' carbonyl stretching modes was supported by calculations on related molecules. The calculated NMR chemical shifts fit expectation in terms of a fast interconversion between the two most preferred tautomers. A variety of π → π* and n → π* excitations, localized on a single ring or involving a charge-transfer between the two lateral rings of the molecule, gives rise to the broad UV-absorption bands. This property accounts for the efficient protection against damaging solar radiation provided by usnic acid for lichens.

Probing the molecular and electronic structure of the lichen metabolite usnic acid: A DFT study

Energy Technology Data Exchange (ETDEWEB)

Galasso, V., E-mail: galasso@univ.trieste.it [Dipartimento di Scienze Chimiche, Universita di Trieste, I-34127 Trieste (Italy)

2010-08-23

Graphical abstract: DFT calculations of structural preferences, acidic properties, carbonyl vibrations, {sup 13}C NMR chemical shifts, and absorption spectrum account for the unique structural backbone, chemical behaviour, and spectroscopic properties of usnic acid, the cortical pigment and potent reactive of lichens. - Abstract: The molecular structure of usnic acid was investigated by the density functional theory (DFT). Two keto-enol tautomers are nearly isoenergetic and more stable than other tautomers. Noteworthy is the energy difference among the three intramolecular O-H...O hydrogen bonds. The DFT/PCM calculated dissociation constants account for the acidic sequence of the three OH-groups. The electronic structure was also studied by calculating IR/Raman, NMR, and absorption features. A reliable assignment of the 'fingerprint' carbonyl stretching modes was supported by calculations on related molecules. The calculated NMR chemical shifts fit expectation in terms of a fast interconversion between the two most preferred tautomers. A variety of {pi} {yields} {pi}* and n {yields} {pi}* excitations, localized on a single ring or involving a charge-transfer between the two lateral rings of the molecule, gives rise to the broad UV-absorption bands. This property accounts for the efficient protection against damaging solar radiation provided by usnic acid for lichens.

A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO2 reduction

DEFF Research Database (Denmark)

Lysgaard, Steen; Mýrdal, Jón Steinar Garðarsson; Hansen, Heine Anton

2015-01-01

Using a DFT-based genetic algorithm (GA) approach, we have determined the most stable structure and stoichiometry of a 309-atom icosahedral AuCu nanoalloy, for potential use as an electrocatalyst for CO2 reduction. The identified core–shell nano-particle consists of a copper core interspersed....... This shows that the mixed Cu135@Au174 core–shell nanoalloy has a similar adsorption energy, for the most favorable site, as a pure gold nano-particle. Cu, however, has the effect of stabilizing the icosahedral structure because Au particles are easily distorted when adding adsorbates....... that it is possible to use the LCAO mode to obtain a realistic estimate of the molecular chemisorption energy for systems where the computation in normal grid mode is not computationally feasible. These corrections are employed when calculating adsorption energies on the Cu, Au and most stable mixed particles...

Historical trauma: politics of a conceptual framework.

Science.gov (United States)

Prussing, Erica

2014-06-01

The concept of historical trauma (HT) is compelling: Colonialism has set forth cumulative cycles of adversity that promote morbidity and mortality at personal and collective levels, with especially strong mental health impacts. Yet as ongoing community-based as well as scholarly discussions attest, lingering questions continue to surround HT as a framework for understanding the relationships between colonialism and indigenous mental health. Through an overview of 30 recent peer-reviewed publications that aim to clarify, define, measure, and interpret how HT impacts American Indian and Alaska Native (AIAN) mental health, this paper examines how the conceptual framework of HT has circulated in ways shaped by interactions among three prominent research approaches: evidence-based, culturally relevant, and decolonizing. All define current approaches to AIAN mental health research, but each sets forth different conceptualizations of the connections between colonialism and psychological distress. The unfolding trajectory of research about HT reflects persistent tensions in how these frameworks interact, but also possibilities for better integrating them. These considerations aim to advance conversations about the politics of producing knowledge about AIAN mental health, and support ongoing calls for greater political pluralism in mental health research. © The Author(s) 2014 Reprints and permissions: sagepub.co.uk/journalsPermissions.nav.

Evolutionary and differential psychology: conceptual conflicts and the path to integration

Science.gov (United States)

Marsh, Tim; Boag, Simon

2013-01-01

Evolutionary psychology has seen the majority of its success exploring adaptive features of the mind believed to be ubiquitous across our species. This has given rise to the belief that the adaptationist approach has little to offer the field of differential psychology, which concerns itself exclusively with the ways in which individuals systematically differ. By framing the historical origins of both disciplines, and exploring the means through which they each address the unique challenges of psychological description and explanation, the present article identifies the conceptual and theoretical problems that have kept differential psychology isolated not only from evolutionary psychology, but from explanatory approaches in general. Paying special attention to these conceptual problems, the authors review how these difficulties are being overcome by contemporary evolutionary research, and offer instructive suggestions concerning how differential researchers (and others) can best build upon these innovations. PMID:24065949

How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase

Directory of Open Access Journals (Sweden)

Yanwei Li

2016-08-01

Full Text Available The quantum mechanics/molecular mechanics (QM/MM method (e.g., density functional theory (DFT/MM is important in elucidating enzymatic mechanisms. It is indispensable to study “multiple” conformations of enzymes to get unbiased energetic and structural results. One challenging problem, however, is to determine the minimum number of conformations for DFT/MM calculations. Here, we propose two convergence criteria, namely the Boltzmann-weighted average barrier and the disproportionate effect, to tentatively address this issue. The criteria were tested by defluorination reaction catalyzed by fluoroacetate dehalogenase. The results suggest that at least 20 conformations of enzymatic residues are required for convergence using DFT/MM calculations. We also tested the correlation of energy barriers between small QM regions and big QM regions. A roughly positive correlation was found. This kind of correlation has not been reported in the literature. The correlation inspires us to propose a protocol for more efficient sampling. This saves 50% of the computational cost in our current case.

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.

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.

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.

Conceptual design report, plutonium stabilization and handling,project W-460

Energy Technology Data Exchange (ETDEWEB)

Weiss, E.V.

1997-03-06

Project W-460, Plutonium Stabilization and Handling, encompasses procurement and installation of a Stabilization and Packaging System (SPS) to oxidize and package for long term storage remaining plutonium-bearing special nuclear materials currently in inventory at the Plutonium Finishing Plant (PFP), and modification of vault equipment to allow storage of resulting packages of stabilized SNM for up to fifty years. This Conceptual Design Report (CDR) provides conceptual design details for the vault modification, site preparation and site interface with the purchased SPS. Two concepts are described for vault configuration; acceleration of this phase of the project did not allow completion of analysis which would clearly identify a preferred approach.

Value creation through HR shared services: towards a conceptual framework

NARCIS (Netherlands)

Meijerink, Jeroen Gerard; Bondarouk, Tatiana; Looise, Jan C.

2013-01-01

Purpose – The purpose of this paper is to derive a measure for the performance of human resource shared service providers (HR SSPs) and then to develop a theoretical framework that conceptualises their performance. Design/methodology/approach – This conceptual paper starts from the HR shared

A conceptual fusion reactor based on the high-plasma-density Z-pinch

International Nuclear Information System (INIS)

Hartman, C.W.; Carlson, G.; Hoffman, M.; Werner, R.

1977-01-01

Conceptual DT and DD fusion reactors are discussed based on magnetic confinement with the high-plasma-density Z-pinch. The reactor concepts have no ''first wall'', the fusion neutrons and plasma energy being absorbed directly into a surrounding lithium vortex blanket. Efficient systems with low re-circulated power are projected, based on a flow-through pinch cycle for which overall Q values can approach 10. The conceptual reactors are characterized by simplicity, small minimum size (100MW(e)) and by the potential for minimal radioactivity hazards. (author)

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...

A systematic comparison of different approaches of density functional theory for the study of electrical double layers

International Nuclear Information System (INIS)

Yang, Guomin; Liu, Longcheng

2015-01-01

Based on the best available knowledge of density functional theory (DFT), the reference-fluid perturbation method is here extended to yield different approaches that well account for the cross correlations between the Columbic interaction and the hard-sphere exclusion in an inhomogeneous ionic hard-sphere fluid. In order to quantitatively evaluate the advantage and disadvantage of different approaches in describing the interfacial properties of electrical double layers, this study makes a systematic comparison against Monte Carlo simulations over a wide range of conditions. The results suggest that the accuracy of the DFT approaches is well correlated to a coupling parameter that describes the coupling strength of electrical double layers by accounting for the steric effect and that can be used to classify the systems into two regimes. In the weak-coupling regime, the approaches based on the bulk-fluid perturbation method are shown to be more accurate than the counterparts based on the reference-fluid perturbation method, whereas they exhibit the opposite behavior in the strong-coupling regime. More importantly, the analysis indicates that, with a suitable choice of the reference fluid, the weighted correlation approximation (WCA) to DFT gives the best account of the coupling effect of the electrostatic-excluded volume correlations. As a result, a piecewise WCA approach can be developed that is robust enough to describe the structural and thermodynamic properties of electrical double layers over both weak- and strong-coupling regimes

Facilitating conceptual change in students’ understanding of concepts related to pressure

Science.gov (United States)

Ozkan, Gulbin; Sezgin Selcuk, Gamze

2016-09-01

The aim of this research was to explore the effects of three different types of methods of learning physics (conceptual change-based, real life context-based and traditional learning) on high school physics students in the 11th grade in terms of conceptual change they achieved in learning about the various topics (pressure exerted by solids, pressure in stagnant liquids and gases, buoyancy, Bernoulli’s principle). In this study, a pre-test/post-test quasi-experimental method with nonequivalent control group, involving a 3 (group) × 2 (time) factorial design was used. Study group 1 were given the conceptual change texts on the mentioned subjects, study group 2 were offered a teaching approach based on real life context-based learning, whereas the control group was taught in the traditional style. Data for the research were collected with the ‘pressure conceptual test’. As a result of research, the number of misconceptions had been reduced or shifted altogether in all three groups. After the instruction, it was seen that none of the students formed new misconceptions. It was found that the most positive change could be seen in the conceptual change text group followed by context-based and lastly traditional. The fact that none of the students formed new misconceptions is important, particularly since research such as the following shows that conceptual change is tenuous and inconsistent, taking time to shift in a sustained manner.

A Conceptual Framework for Evaluating Attrition in Online Courses

Science.gov (United States)

Laing, C. Linda; Laing, Gregory K.

2015-01-01

The purpose of this paper is to develop a conceptual framework that considers the role that the sense of isolation and alienation play in contributing to attrition in online courses in the higher education sector. The approach adopted in this paper is a theoretical study aimed at synthesizing existing theories. The ultimate contribution of this…

DFT+U study of self-trapping, trapping, and mobility of oxygen-type hole polarons in barium stannate

Science.gov (United States)

Geneste, Grégory; Amadon, Bernard; Torrent, Marc; Dezanneau, Guilhem

2017-10-01

The charge-transfer insulating perovskite oxides currently used as fuel cell electrolytes undergo, at high temperature, an oxidation reaction 1/2 O2(g ) +VO••→OOX+2 h• , that produces oxygen-type holes. Understanding the nature and mobility of these oxygen-type holes is an important step to improve the performance of devices, but presents a theoretical challenge since, in their localized form, they cannot be captured by standard density functional theory. Here, we employ the DFT+U formalism with a Hubbard correction on the p orbitals of oxygen to investigate several properties of these holes, in the particular case of BaSnO3. We describe the small oxygen-type hole polarons, the self-trapping at their origin, and their trapping by trivalent dopants (Ga, Sc, In, Lu, Y, Gd, La). Strong similarities with protonic defects are observed concerning the evolution of the trapping energy with ionic radius of the dopant. Moreover, we show that long-range diffusion of holes is a complex phenomenon, that proceeds by a succession of several mechanisms. However, the standard implementation of DFT+U within the projector augmented-wave (PAW) formalism leads to use very large, unphysical values of U for the O-p orbital. We propose here a slightly modified DFT+U scheme, that takes into account the fact that the O-p is truncated in usual DFT+U implementation in PAW. This scheme yields more physical values of U than the ones traditionally used in the literature, and describes well the properties of the hole polaron.

Complexation of the cesium cation with lithium ionophore VIII: extraction and DFT study

Czech Academy of Sciences Publication Activity Database

Makrlík, E.; Novák, Vít; Vaňura, P.; Bouř, Petr

2013-01-01

Roč. 298, č. 3 (2013), s. 2065-2068 ISSN 0236-5731 Institutional support: RVO:61388963 Keywords : cesium cation * lithium ionophore VIII * complexation * extraction and stability constants * water-nitrobenzene system * DFT calculations * structures Subject RIV: CB - Analytical Chemistry , Separation Impact factor: 1.415, year: 2013

[Development of a Conceptual Framework for the Assessment of Chronic Care in the Spanish National Health System].

Science.gov (United States)

Espallargues, Mireia; Serra-Sutton, Vicky; Solans-Domènech, Maite; Torrente, Elena; Moharra, Montse; Benítez, Dolors; Robles, Noemí; Domíngo, Laia; Escarrabill Sanglas, Joan

2016-07-07

The aim was to develop a conceptual framework for the assessment of new healthcare initiatives on chronic diseases within the Spanish National Health System. A comprehensive literature review between 2002 and 2013, including systematic reviews, meta-analysis, and reports with evaluation frameworks and/or assessment of initiatives was carried out; integrated care initiatives established in Catalonia were studied and described; and semistructured interviews with key stakeholders were performed. The scope and conceptual framework were defined by using the brainstorming approach.Of 910 abstracts identified, a total of 116 studies were included. They referred to several conceptual frameworks and/or assessment indicators at a national and international level. An overall of 24 established chronic care initiatives were identified (9 integrated care initiatives); 10 in-depth interviews were carried out. The proposed conceptual framework envisages: 1)the target population according to complexity levels; 2)an evaluation approach of the structure, processes, and outcomes considering the health status achieved, the recovery process and the maintenance of health; and 3)the dimensions or attributes to be assessed. The proposed conceptual framework will be helpful has been useful to develop indicators and implement them with a community-based and result-oriented approach and a territorial or population-based perspective within the Spanish Health System. This will be essential to know which are the most effective strategies, what are the key elements that determine greater success and what are the groups of patients who can most benefit.

a Conceptual Framework for Virtual Geographic Environments Knowledge Engineering

Science.gov (United States)

You, Lan; Lin, Hui

2016-06-01

VGE geographic knowledge refers to the abstract and repeatable geo-information which is related to the geo-science problem, geographical phenomena and geographical laws supported by VGE. That includes expert experiences, evolution rule, simulation processes and prediction results in VGE. This paper proposes a conceptual framework for VGE knowledge engineering in order to effectively manage and use geographic knowledge in VGE. Our approach relies on previous well established theories on knowledge engineering and VGE. The main contribution of this report is following: (1) The concepts of VGE knowledge and VGE knowledge engineering which are defined clearly; (2) features about VGE knowledge different with common knowledge; (3) geographic knowledge evolution process that help users rapidly acquire knowledge in VGE; and (4) a conceptual framework for VGE knowledge engineering providing the supporting methodologies system for building an intelligent VGE. This conceptual framework systematically describes the related VGE knowledge theories and key technologies. That will promote the rapid transformation from geodata to geographic knowledge, and furtherly reduce the gap between the data explosion and knowledge absence.

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.

The Importance of Dialogic Processes to Conceptual Development in Mathematics

Science.gov (United States)

Kazak, Sibel; Wegerif, Rupert; Fujita, Taro

2015-01-01

We argue that dialogic theory, inspired by the Russian scholar Mikhail Bakhtin, has a distinct contribution to the analysis of the genesis of understanding in the mathematics classroom. We begin by contrasting dialogic theory to other leading theoretical approaches to understanding conceptual development in mathematics influenced by Jean Piaget…

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

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.)

Theoretical analysis of the binding of iron(III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studies.

Science.gov (United States)

Nkungli, Nyiang Kennet; Ghogomu, Julius Numbonui

2017-07-01

Thiosemicarbazones display diverse pharmacological properties, including antimalarial activities. Their pharmacological activities have been studied in depth, but little of this research has focused on their antimalarial mode of action. To elucidate this antimalarial mechanism, we investigated the nature of the interactions between iron(III) protoporphyrin IX (Fe(III)PPIX) and the thione-thiol tautomers of 4-methoxyacetophenone thiosemicarbazone (MAPTSC). Dispersion-corrected density functional theory (DFT-D3), the quantum theory of atoms in molecules (QTAIM), the noncovalent interaction (NCI) index, the electron localization function (ELF), the localized orbital locator (LOL), and thermodynamic calculations were employed in this work. Fe(III)PPIX-MAPTSC binding is expected to inhibit hemozoin formation, thereby preventing Fe(III)PPIX detoxification in plasmodia. Preliminary studies geared toward the identification of atomic binding sites in the thione-thiol tautomers of MAPTSC were carried out using molecular electrostatic potential (MEP) maps and conceptual DFT-based local reactivity indices. The thionic sulfur and the 2 N-azomethine nitrogen/thiol sulfur of, respectively, the thione and thiol tautomers of MAPTSC were identified as the most favorable nucleophilic sites for electrophilic attack. The negative values of the computed Fe(III)PPIX-MAPTSC binding energies, enthalpies, and Gibbs free energies are indicative of the existence and stability of Fe(III)PPIX-MAPTSC complexes. MAPTSC-Fe(III) coordinate bonds and strong hydrogen bonds (N-H···O) between the NH 2 group in MAPTSC and the C=O group in one propionate side chain of Fe(III)PPIX are crucial to Fe(III)PPIX-MAPTSC binding. QTAIM, NCI, ELF, and LOL analyses revealed a subtle interplay of weak noncovalent interactions dominated by dispersive-like van der Waals interactions between Fe(III)PPIX and MAPTSC that stabilize the Fe(III)PPIX-MAPTSC complexes.

DFT Study On Effects of CO2 Contamination in Non-Aqueous Li-Air Batteries

DEFF Research Database (Denmark)

Mekonnen, Yedilfana Setarge; Mýrdal, Jón Steinar Garðarsson; Vegge, Tejs

2013-01-01

Density Functional Theory (DFT) studies on the effects of carbon dioxide (CO2) contamination at the cathode of rechargeable non-aqueous Li-O2 batteries, where the insulating material Lithium peroxide (Li2O2) is the main discharge product. The Li2O2 growth mechanism and overpotentials are investig...... and result in an increased battery capacity. However, CO2 contamination on the Li2O2 surface confirms an asymmetric increase in the overpotentials; particularly the charging overvoltage exhibits sustantial increase, which would reduce the efficiency of the Li-air battery.......Density Functional Theory (DFT) studies on the effects of carbon dioxide (CO2) contamination at the cathode of rechargeable non-aqueous Li-O2 batteries, where the insulating material Lithium peroxide (Li2O2) is the main discharge product. The Li2O2 growth mechanism and overpotentials...

Is HAM/3 (hydrogenic atoms in molecules, version 3 a semiempirical version of dft (density functional theory for ionization processes?

Directory of Open Access Journals (Sweden)

Takahata Yuji

2004-01-01

Full Text Available We calculated valence-electron vertical ionization potentials (VIPs of nine small molecules, plus uracil and C2F4, by several different methods: semiempirical HAM/3 and AM1 methods, different nonempirical DFT models such as uDI(B88-P86/cc-pVTZ and -epsilon(SAOP/TZP, and ab initio Hartree-Fock (HF /cc-pVTZ. HAM/3 reproduced numerical values more closely to those calculated by the nonempirical DFTs than to those obtained by HF method. Core-electron binding energies (CEBEs of aniline, nitrobenzene and p-nitro aniline, were also calculated by HAM/3 and nonempirical DFT using DE method. A nonempirical DFT model, designated as deltaE KS (PW86-PW91/TZP model, resulted accurate CEBEs (average absolute deviation of 0.14 eV with high efficiency. Although absolute magnitude of HAM/3 CEBEs has error as much as 3 eV, the error in the chemical shifts deltaCEBE is much smaller at 0.55 eV. While the CEBE results do not lead to any definite answer to the question in the title, the trends in valence-electron VIPs indicate that HAM/3 does not approximate DFT with accurate exchange-correlation potentials, but seems to simulate approximate functionals such as B88-P86.

Structural and Molecular Characterization of meso-Substituted Zinc Porphyrins: A DFT Supported Study

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Giuseppe Mele

2011-12-01

Full Text Available Structural parameters of a range of over 100 meso-substituted zinc porphyrins were reviewed and compared to show how far the nature of the functional group may affect the interatomic distances and bond angles within the porphyrin core. It was proved that even despite evident deformations of the molecular structure, involving twisting of the porphyrin's central plane, the coupled π-bonding system remains flexible and stable. DFT calculations were applied to a number of selected porphyrins representative for the reviewed compounds to emphasize the relevance of theoretical methods in structural investigations of complex macrocyclic molecular systems. Experimental and DFT-simulated IR spectral data were reported and analyzed in context of the individual molecular features introduced by the meso substituents into the porphyrin moiety base. Raw experimental spectral data, including 1H- and 13C-NMR, UV-Vis, FTIR, XRD, and other relevant physicochemical details have been provided for a specially chosen reference zinc porphyrin functionalized by tert-butylphenyl groups.

SERS and DFT study of p-hydroxybenzoic acid adsorbed on colloidal silver particles.

Science.gov (United States)

Chen, Y; Chen, S J; Li, S; Wei, J J

2015-10-16

In this study, normal Raman spectra of p—hydroxybenzoic acid (PHBA) powder and its surface—enhanced Raman scattering (SERS) spectra in silver colloidal solutions were measured under near infrared excitation conditions. In theoretical calculation, two models of PHBA adsorbed on the surfaces of silver nanoparticles were established. The Raman frequencies of these two models using density functional theory (DFT) method were calculated, and compared with the experimental results. It was found that the calculated Raman frequencies were in good agreement with experimental values, which indicates that there are two enhanced mechanism physical (electromagnetic, EM) enhancement and chemical (charge—transfer, CT) enhancement, in silver colloidal solutions regarding SERS effect. Furthermore, from high—quality SERS spectrum of PHBA obtained in silver colloids, we inferred that PHBA molecules in silver colloids adsorb onto the metal surfaces through carboxyl at a perpendicular orientation. The combination of SERS spectra and DFT calculation is thus useful for studies of the adsorption—orientation of a molecule on a metal colloid.

Conceptual design report for tank farm restoration and safe operations, project W-314

Energy Technology Data Exchange (ETDEWEB)

Briggs, S.R., Westinghouse Hanford

1996-05-02

This Conceptual Design Report (CDR) presents the conceptual level design approach that satisfies the established technical requirements for Project W-314, `Tank Farm Restoration and Safe Operations.` The CDR also addresses the initial cost and schedule baselines for performing the proposed Tank Farm infrastructure upgrades. The scope of this project includes capital improvements to Hanford`s existing tank farm facilities(primarily focused on Double- Shell Tank Farms) in the areas of instrumentation/control, tank ventilation, waste transfer, and electrical systems.

A participative and facilitative conceptual modelling framework for discrete event simulation studies in healthcare

OpenAIRE

Kotiadis, Kathy; Tako, Antuela; Vasilakis, Christos

2014-01-01

Existing approaches to conceptual modelling (CM) in discrete-event simulation do not formally support the participation of a group of stakeholders. Simulation in healthcare can benefit from stakeholder participation as it makes possible to share multiple views and tacit knowledge from different parts of the system. We put forward a framework tailored to healthcare that supports the interaction of simulation modellers with a group of stakeholders to arrive at a common conceptual model. The fra...

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.

Organic electronic materials: Recent advances in the dft description of the ground and excited states using tuned range-separated hybrid functionals

KAUST Repository

Körzdörfer, Thomas

2014-11-18

Density functional theory (DFT) and its time-dependent extension (TD-DFT) are powerful tools enabling the theoretical prediction of the ground- and excited-state properties of organic electronic materials with reasonable accuracy at affordable computational costs. Due to their excellent accuracy-to-numerical-costs ratio, semilocal and global hybrid functionals such as B3LYP have become the workhorse for geometry optimizations and the prediction of vibrational spectra in modern theoretical organic chemistry. Despite the overwhelming success of these out-of-the-box functionals for such applications, the computational treatment of electronic and structural properties that are of particular interest in organic electronic materials sometimes reveals severe and qualitative failures of such functionals. Important examples include the overestimation of conjugation, torsional barriers, and electronic coupling as well as the underestimation of bond-length alternations or excited-state energies in low-band-gap polymers.In this Account, we highlight how these failures can be traced back to the delocalization error inherent to semilocal and global hybrid functionals, which leads to the spurious delocalization of electron densities and an overestimation of conjugation. The delocalization error for systems and functionals of interest can be quantified by allowing for fractional occupation of the highest occupied molecular orbital. It can be minimized by using long-range corrected hybrid functionals and a nonempirical tuning procedure for the range-separation parameter.We then review the benefits and drawbacks of using tuned long-range corrected hybrid functionals for the description of the ground and excited states of π-conjugated systems. In particular, we show that this approach provides for robust and efficient means of characterizing the electronic couplings in organic mixed-valence systems, for the calculation of accurate torsional barriers at the polymer limit, and for the

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.

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.

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

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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.

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.

Structural changes in the water tetramer. A combined Monte Carlo and DFT study

Czech Academy of Sciences Publication Activity Database

Vítek, A.; Kalus, R.; Paidarová, Ivana

2010-01-01

Roč. 12, č. 41 (2010), s. 13657-13666 ISSN 1463-9076 R&D Projects: GA AV ČR IAA401870702 Institutional research plan: CEZ:AV0Z40400503 Keywords : Monte Carlo Study * DFT study * water tetramer Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.454, year: 2010

DFT Study of Electronic and Optical Properties of Small Oligothiophenes Based on Terthiophene End-capped by Several Donor Groups

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El Alamy Aziz

2017-07-01

Full Text Available Eight small molecules based on terthiophene end-capped by several donor groups have been carried out using density functional theory (DFT and time-dependent (TDDFT methods in neutral and doped states. The theoretical ground-state geometry, electronic structure and optical properties of the studied molecules were obtained by the DFT and TD-DFT methods at the B3LYP level with 6-31G(d basis set. Theoretical knowledge of the highest occupied molecular orbital (HOMO, the lowest unoccupied molecular orbital (LUMO energy levels the gap energy (Eg and the open-circuit voltage (Voc of the studied compounds are calculated and discussed. The effects of the donor group substituents on the geometries and optoelectronic properties of these materials are discussed to investigate the relationship between molecular structure and optoelectronic properties. The results of this work suggest some of these materials as a good candidate for organic solar cells. DOI: http://dx.doi.org/10.17807/orbital.v9i3.995

Exact and conceptual repetition dissociate conceptual memory tests: problems for transfer appropriate processing theory.

Science.gov (United States)

McDermott, K B; Roediger, H L

1996-03-01

Three experiments examined whether a conceptual implicit memory test (specifically, category instance generation) would exhibit repetition effects similar to those found in free recall. The transfer appropriate processing account of dissociations among memory tests led us to predict that the tests would show parallel effects; this prediction was based upon the theory's assumption that conceptual tests will behave similarly as a function of various independent variables. In Experiment 1, conceptual repetition (i.e., following a target word [e.g., puzzles] with an associate [e.g., jigsaw]) did not enhance priming on the instance generation test relative to the condition of simply presenting the target word once, although this manipulation did affect free recall. In Experiment 2, conceptual repetition was achieved by following a picture with its corresponding word (or vice versa). In this case, there was an effect of conceptual repetition on free recall but no reliable effect on category instance generation or category cued recall. In addition, we obtained a picture superiority effect in free recall but not in category instance generation. In the third experiment, when the same study sequence was used as in Experiment 1, but with instructions that encouraged relational processing, priming on the category instance generation task was enhanced by conceptual repetition. Results demonstrate that conceptual memory tests can be dissociated and present problems for Roediger's (1990) transfer appropriate processing account of dissociations between explicit and implicit tests.

A Development-Oriented IS Evaluation Approach: Case Demonstration for DSS

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Shah J Miah

2012-04-01

Full Text Available Information systems (IS development research needs a broader conceptual lens for evaluating IS design qualities. Most conventional IS evaluation approaches are focused on narrow objectives, such as the process and content rather than the development process as a whole. This paper describes a qualitative evaluation of a new approach that extends evaluation strategies to incorporate development phases, specifically within decision support systems (DSS development. The conceptual approach is based on a mental model from the design science research paradigm and evaluates DSS development at various design checkpoints. This paper also describes qualitative findings on the applicability of the conceptual approach in a socio-technical design context.

Conceptual design study of a scyllac fusion test reactor

International Nuclear Information System (INIS)

Thomassen, K.I.

1975-07-01

The report describes a conceptual design study of a fusion test reactor based on the Scyllac toroidal theta-pinch approach to fusion. It is not the first attempt to describe the physics and technology required for demonstrating scientific feasibility of the approach, but it is the most complete design in the sense that the physics necessary to achieve the device goals is extrapolated from experimentally tested MHD theories of toroidal systems,and it uses technological systems whose engineering performance has been carefully calculated to ensure that they meet the machine requirements

Researching International Processes of Education Policy Formation: Conceptual and Methodological Considerations

Science.gov (United States)

Edwards, D. Brent, Jr.

2012-01-01

This article elaborates one approach to conceptualizing and investigating international processes of education policy formation (IPEPF), which are dynamic, multi-level and processual in nature. This contribution is important because, although research is increasingly conducted on phenomena with such characteristics, extended discussions of how…

Study of transmission function and electronic transport in one dimensional silver nanowire: Ab-initio method using density functional theory (DFT)

Science.gov (United States)

Thakur, Anil; Kashyap, Rajinder

2018-05-01

Single nanowire electrode devices have their application in variety of fields which vary from information technology to solar energy. Silver nanowires, made in an aqueous chemical reduction process, can be reacted with gold salt to create bimetallic nanowires. Silver nanowire can be used as electrodes in batteries and have many other applications. In this paper we investigated structural and electronic transport properties of Ag nanowire using density functional theory (DFT) with SIESTA code. Electronic transport properties of Ag nanowire have been studied theoretically. First of all an optimized geometry for Ag nanowire is obtained using DFT calculations, and then the transport relations are obtained using NEGF approach. SIESTA and TranSIESTA simulation codes are used in the calculations respectively. The electrodes are chosen to be the same as the central region where transport is studied, eliminating current quantization effects due to contacts and focusing the electronic transport study to the intrinsic structure of the material. By varying chemical potential in the electrode regions, an I-V curve is traced which is in agreement with the predicted behavior. Bulk properties of Ag are in agreement with experimental values which make the study of electronic and transport properties in silver nanowires interesting because they are promising materials as bridging pieces in nanoelectronics. Transmission coefficient and V-I characteristic of Ag nano wire reveals that silver nanowire can be used as an electrode device.

Direct Production of Propene from the Thermolysis of Poly(β-hydroxybutyrate) (PHB). An Experimental and DFT Investigation.

Science.gov (United States)

Clark, Jared M; Pilath, Heidi M; Mittal, Ashutosh; Michener, William E; Robichaud, David J; Johnson, David K

2016-01-28

We demonstrate a synthetic route toward the production of propene directly from poly(β-hydroxybutyrate) (PHB), the most common of a wide range of high-molecular-mass microbial polyhydroxyalkanoates. Propene, a major commercial hydrocarbon, was obtained from the depolymerization of PHB and subsequent decarboxylation of the crotonic acid monomer in good yields (up to 75 mol %). The energetics of PHB depolymerization and the gas-phase decarboxylation of crotonic acid were also studied using density functional theory (DFT). The average activation energy for the cleavage of the R'C(O)O-R linkage is calculated to be 163.9 ± 7.0 kJ mol(-1). Intramolecular, autoacceleration effects regarding the depolymerization of PHB, as suggested in some literature accounts, arising from the formation of crotonyl and carboxyl functional groups in the products could not be confirmed by the results of DFT and microkinetic modeling. DFT results, however, suggest that intermolecular catalysis involving terminal carboxyl groups may accelerate PHB depolymerization. Activation energies for this process were estimated to be about 20 kJ mol(-1) lower than that for the noncatalyzed ester cleavage, 144.3 ± 6.4 kJ mol(-1). DFT calculations predict the decarboxylation of crotonic acid to follow second-order kinetics with an activation energy of 147.5 ± 6.3 kJ mol(-1), consistent with that measured experimentally, 146.9 kJ mol(-1). Microkinetic modeling of the PHB to propene overall reaction predicts decarboxylation of crotonic acid to be the rate-limiting step, consistent with experimental observations. The results also indicate that improvements made to enhance the isomerization of crotonic acid to vinylacetic acid will improve the direct conversion of PHB to propene.

TD-DFT Insight into Photodissociation of Co-C Bond in Coenzyme B12

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Pawel Michal Kozlowski

2014-02-01

Full Text Available Coenzyme B12 (AdoCbl is one of the most biologically active forms of vitamin B12, and continues to be a topic of active research interest. The mechanism of Co-C bond cleavage in AdoCbl, and the corresponding enzymatic reactions are however, not well understood at the molecular level. In this work, time-dependent density functional theory (TD-DFT has been applied to investigate the photodissociation of coenzyme B12. To reduce computational cost, while retaining the major spectroscopic features of AdoCbl, a truncated model based on ribosylcobalamin (RibCbl was used to simulate Co-C photodissociation. Equilibrium geometries of RibCbl were obtained by optimization at the DFT/BP86/TZVP level of theory, and low-lying excited states were calculated by TD-DFT using the same functional and basis set. The calculated singlet states, and absorption spectra were simulated in both the gas phase, and water, using the polarizable continuum model (PCM. Both spectra were in reasonable agreement with experimental data, and potential energy curves based on vertical excitations were plotted to explore the nature of Co-C bond dissociation. It was found that a repulsive 3(σCo-C → σ*Co-C triplet state became dissociative at large Co-C bond distance, similar to a previous observation for methylcobalamin (MeCbl. Furthermore, potential energy surfaces (PESs obtained as a function of both Co-CRib and Co-NIm distances, identify the S1 state as a key intermediate generated during photoexcitation of RibCbl, attributed to a mixture of a MLCT (metal-to-ligand charge transfer and a σ bonding-ligand charge transfer (SBLCT states.

Promoting Conceptual Development in Physics Teacher Education: Cognitive-Historical Reconstruction of Electromagnetic Induction Law

Science.gov (United States)

Mantyla, Terhi

2013-01-01

In teaching physics, the history of physics offers fruitful starting points for designing instruction. I introduce here an approach that uses historical cognitive processes to enhance the conceptual development of pre-service physics teachers' knowledge. It applies a method called cognitive-historical approach, introduced to the cognitive sciences…

Shock compression of glow discharge polymer (GDP): density functional theory (DFT) simulations and experiments on Sandia's Z-machine

Science.gov (United States)

Mattsson, Thomas R.; Cochrane, K. R.; Ao, T.; Lemke, R. W.; Flicker, D. G.; Schoff, M. E.; Blue, B. E.; Hamel, S.; Herrmann, M. C.

2015-11-01

Glow discharge polymer (GDP) is used extensively as capsule/ablation material in inertial confinement fusion (ICF) capsules. Accurate knowledge of the equation of state (EOS) under shock and release is particularly important for high-fidelity design, analysis, and optimization of ICF experiments since the capsule material is subject to several converging shocks as well as release towards the cryogenic fuel. We performed Density Functional Theory (DFT) based quantum molecular dynamics (QMD) simulations, to gain knowledge of the behavior of GDP - including the effect of changes in chemical composition. The shock pressures calculated from DFT are compared experimental data taken on magnetically launched flyer plate impact experiments on at Sandia's Z-machine. Large GDP samples were grown in a planar geometry to improve the sample quality and maintained in a nitrogen atmosphere following manufacturing, thus allowing for a direct comparison to the DFT/QMD simulations. 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 NNSA under contract DE-AC04-94AL85000.

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.

Inner ear malformations in patients with sensorineural heating loss: detection with gradient-echo (3DFT-CISS) MRI

Energy Technology Data Exchange (ETDEWEB)

Casselman, J.W. [Dept. of Radiology, A.Z. St.-Jan Brugge, Bruges (Belgium); Kuhweide, R. [Dept. of Otorhinolaryngology, A.Z. St.-Jan Brugge, Bruges (Belgium); Ampe, W. [Dept. of Otorhinolaryngology, A.Z. St.-Jan Brugge, Bruges (Belgium); D`Hont, G.D. [Dept. of Otorhinolaryngology, A.Z. St.-Jan Brugge, Bruges (Belgium); Offeciers, E.F. [ENT Dept., Sint-Augustinus Medical Inst., Univ. of Antwerp (Belgium); Faes, W.K. [Dept. of Radiology, A.Z. St.-Jan Brugge, Bruges (Belgium); Pattyn, G. [Dept. of Radiology, A.Z. St.-Jan Brugge, Bruges (Belgium)

1996-04-01

The sensitivity of different MRI sequences in the detection of inner ear malformations in patients presenting with sensorineural hearing loss (SNHL) and/or vertigo was evaluated. We studied 650 patients presenting with SNHL and/or vertigo, clinically not suspected of having inner ear malformations. The sensitivity of T1-weigted, Gd-enhanced T1-weighted and (when available) T2-weighted spin-echo images, and three-dimensional Fourier transformation-constructive interference in steady state (3DFT-CISS) gradient-echo images, to unexpected malformations was assessed. Inner ear malformations were found in 15 (2.3%) of these patients. Enlargement of the endolymphatic duct and sac was the most frequent malformation, found in 11 patients. The 3DFT-CISS images showed all lesions; the other sequences were less sensitive and the pathology was missed, partially or only retrospectively seen in 11 of the 15 patients. Therefore, in addition to the routine unenhanced and Gd-enhanced T1-weighted and T2-weighted images, thin gradient-echo (3DFT-CISS) images are necessary to detect all clinically unexpected inner ear malformations in patients presenting with vertigo and/or SNHL. (orig.)

Inner ear malformations in patients with sensorineural heating loss: detection with gradient-echo (3DFT-CISS) MRI

International Nuclear Information System (INIS)

Casselman, J.W.; Kuhweide, R.; Ampe, W.; D'Hont, G.D.; Offeciers, E.F.; Faes, W.K.; Pattyn, G.

1996-01-01

The sensitivity of different MRI sequences in the detection of inner ear malformations in patients presenting with sensorineural hearing loss (SNHL) and/or vertigo was evaluated. We studied 650 patients presenting with SNHL and/or vertigo, clinically not suspected of having inner ear malformations. The sensitivity of T1-weigted, Gd-enhanced T1-weighted and (when available) T2-weighted spin-echo images, and three-dimensional Fourier transformation-constructive interference in steady state (3DFT-CISS) gradient-echo images, to unexpected malformations was assessed. Inner ear malformations were found in 15 (2.3%) of these patients. Enlargement of the endolymphatic duct and sac was the most frequent malformation, found in 11 patients. The 3DFT-CISS images showed all lesions; the other sequences were less sensitive and the pathology was missed, partially or only retrospectively seen in 11 of the 15 patients. Therefore, in addition to the routine unenhanced and Gd-enhanced T1-weighted and T2-weighted images, thin gradient-echo (3DFT-CISS) images are necessary to detect all clinically unexpected inner ear malformations in patients presenting with vertigo and/or SNHL. (orig.)

Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.

Science.gov (United States)

Liu, Yuan; Zhao, Jijun; Li, Fengyu; Chen, Zhongfang

2013-01-15

Accurate description of hydrogen-bonding energies between water molecules and van der Waals interactions between guest molecules and host water cages is crucial for study of methane hydrates (MHs). Using high-level ab initio MP2 and CCSD(T) results as the reference, we carefully assessed the performance of a variety of exchange-correlation functionals and various basis sets in describing the noncovalent interactions in MH. The functionals under investigation include the conventional GGA, meta-GGA, and hybrid functionals (PBE, PW91, TPSS, TPSSh, B3LYP, and X3LYP), long-range corrected functionals (ωB97X, ωB97, LC-ωPBE, CAM-B3LYP, and LC-TPSS), the newly developed Minnesota class functionals (M06-L, M06-HF, M06, and M06-2X), and the dispersion-corrected density functional theory (DFT) (DFT-D) methods (B97-D, ωB97X-D, PBE-TS, PBE-Grimme, and PW91-OBS). We found that the conventional functionals are not suitable for MH, notably, the widely used B3LYP functional even predicts repulsive interaction between CH(4) and (H(2)O)(6) cluster. M06-2X is the best among the M06-Class functionals. The ωB97X-D outperforms the other DFT-D methods and is recommended for accurate first-principles calculations of MH. B97-D is also acceptable as a compromise of computational cost and precision. Considering both accuracy and efficiency, B97-D, ωB97X-D, and M06-2X functional with 6-311++G(2d,2p) basis set without basis set superposition error (BSSE) correction are recommended. Though a fairly large basis set (e.g., aug-cc-pVTZ) and BSSE correction are necessary for a reliable MP2 calculation, DFT methods are less sensitive to the basis set and BSSE correction if the basis set is sufficient (e.g., 6-311++G(2d,2p)). These assessments provide useful guidance for choosing appropriate methodology of first-principles simulation of MH and related systems. © 2012 Wiley Periodicals, Inc. Copyright © 2012 Wiley Periodicals, Inc.

From Human Activity to Conceptual Understanding of the Chain Rule

Science.gov (United States)

Jojo, Zingiswa Mybert Monica; Maharaj, Aneshkumar; Brijlall, Deonarain

2013-01-01

This article reports on a study which investigated first year university engineering students' construction of the definition of the concept of the chain rule in differential calculus at a University of Technology in South Africa. An APOS (Action-Process-Objects-Schema) approach was used to explore conceptual understanding displayed by students in…

Communication: Hole localization in Al-doped quartz SiO{sub 2} within ab initio hybrid-functional DFT

Energy Technology Data Exchange (ETDEWEB)

Gerosa, Matteo [Department of Energy, Politecnico di Milano, via Ponzio 34/3, 20133 Milano (Italy); Di Valentin, Cristiana; Pacchioni, Gianfranco [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi 55, 20125 Milan (Italy); Bottani, Carlo Enrico, E-mail: carlo.bottani@polimi.it [Department of Energy, Politecnico di Milano, via Ponzio 34/3, 20133 Milano (Italy); Center for Nano Science and Technology @Polimi, Istituto Italiano di Tecnologia, via Pascoli 70/3, 20133 Milano (Italy); Onida, Giovanni [Dipartimento di Fisica dell’ Universita’ degli Studi di Milano and European Theoretical Spectroscopy Facility (ETSF), Via Celoria 16, 20133 Milan (Italy)

2015-09-21

We investigate the long-standing problem of hole localization at the Al impurity in quartz SiO{sub 2}, using a relatively recent DFT hybrid-functional method in which the exchange fraction is obtained ab initio, based on an analogy with the static many-body COHSEX approximation to the electron self-energy. As the amount of the admixed exact exchange in hybrid functionals has been shown to be determinant for properly capturing the hole localization, this problem constitutes a prototypical benchmark for the accuracy of the method, allowing one to assess to what extent self-interaction effects are avoided. We obtain good results in terms of description of the charge localization and structural distortion around the Al center, improving with respect to the more popular B3LYP hybrid-functional approach. We also discuss the accuracy of computed hyperfine parameters, by comparison with previous calculations based on other self-interaction-free methods, as well as experimental values. We discuss and rationalize the limitations of our approach in computing defect-related excitation energies in low-dielectric-constant insulators.

Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT and Time-Dependent Density Functional Theory (TD-DFT Study

Directory of Open Access Journals (Sweden)

Guo-Jun Kang

2016-11-01

Full Text Available The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD were systematically investigated by density functional theory (DFT and time-dependent density functional theory (TD-DFT to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO2 cluster were fully investigated. From the analyses of natural bond orbital (NBO, extended charge decomposition analysis (ECDA, and electron density variations (Δρ between the excited state and ground state, it was found that the introduction of N(CH32 and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH32 and 1,1,2-triphenylethene groups. NCH3-YD2 with N(CH32 groups in the donor part is an effective way to improve the interactions between the dyes and TiO2 surface, light having efficiency (LHE, and free energy change (ΔGinject, which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs.

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.

The influence of the dispersion corrections on the performance of DFT method in modeling HNgY noble gas molecules and their complexes

Science.gov (United States)

Cukras, Janusz; Sadlej, Joanna

2018-01-01

The letter reports a comparative assessment of the usefulness of the two different Grimme's corrections for evaluating dispersion interaction (DFT-D3 and DFT-D3BJ) for the representative molecules of the family of noble-gas hydrides HXeY and their complexes with the HZ molecules, where Y and Z are F/Cl/OH/SH. with special regard to the dispersion term calculated by means of the symmetry-adapted perturbation theory (at the SAPT0 level). The results indicate that despite differences in the total interactions energy (DFT + corrections) versus SAPT0 results, the sequence of contributions of the individual dispersion terms is still maintained. Both dispersion corrections perform similarly and they improve the results suggesting that it is worthwhile to include them in calculations.

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

Ethylene dissociation on flat and stepped Ni(111): A combined STM and DFT study

DEFF Research Database (Denmark)

Vang, R.T.; Honkala, Johanna Karoliina; Dahl, S.

2006-01-01

The dissociative adsorption of ethylene (C(2)H(4)) on Ni(111) was studied by scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. The STM studies reveal that ethylene decomposes exclusively at the step edges at room temperature. However, the step edge sites...... are poisoned by the reaction products and thus only a small brim of decomposed ethylene is formed. At 500 K decomposition on the (111) facets leads to a continuous growth of carbidic islands, which nucleate along the step edges. DFT calculations were performed for several intermediate steps...... in the decomposition of ethylene on both Ni(111) and the stepped Ni(211) surface. In general the Ni(211) surface is found to have a higher reactivity than the Ni(111) surface. Furthermore, the calculations show that the influence of step edge atoms is very different for the different reaction pathways. In particular...

The power of joint application of LEED and DFT in quantitative surface structure determination

International Nuclear Information System (INIS)

Heinz, K; Hammer, L; Mueller, S

2008-01-01

It is demonstrated for several cases that the joint application of low-energy electron diffraction (LEED) and structural calculations using density functional theory (DFT) can retrieve the correct surface structure even though single application of both methods fails. On the experimental side (LEED) the failure can be due to the simultaneous presence of weak and very strong scatterers or to an insufficient data base leaving different structures with the same quality of fit between experimental data and calculated model intensities. On the theory side (DFT) it can be difficult to predict the coverage of an adsorbate or two different structures may own almost the same total energy, but only one of the structures is assumed in experiment due to formation kinetics. It is demonstrated how in the different cases the joint application of both methods-which yield about the same structural precision-offers a way out of the dilemma

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

Cost and performance analysis of conceptual designs of physical protection systems

International Nuclear Information System (INIS)

Hicks, M.J.; Snell, M.S.; Sandoval, J.S.; Potter, C.S.

1998-01-01

CPA -- Cost and Performance Analysis -- is a methodology that joins Activity Based Cost (ABC) estimation with performance based analysis of physical protection systems. CPA offers system managers an approach that supports both tactical decision making and strategic planning. Current exploratory applications of the CPA methodology are addressing analysis of alternative conceptual designs. To support these activities, the original architecture for CPA, is being expanded to incorporate results from a suite of performance and consequence analysis tools such as JTS (Joint Tactical Simulation), ERAD (Explosive Release Atmospheric Dispersion) and blast effect models. The process flow for applying CPA to the development and analysis conceptual designs is illustrated graphically

Envisioning Complexity: Towards a New Conceptualization of Educational Research for Sustainability

Science.gov (United States)

Pipere, Anita

2016-01-01

This paper aims to present some conceptual insights into the research paradigm of complexity that deals with such problems like sustainability, education, and, more specifically--sustainability education. The transdisciplinary perspective and cognitive approaches of a hermeneutical cycle and semantic waves used in argumentation assist in grasping…

Data management in an object-oriented distributed aircraft conceptual design environment

Science.gov (United States)

Lu, Zhijie

distributed object-oriented framework. By overcoming the shortcomings of the traditional approach of modeling aircraft conceptual design data, this data model makes it possible to capture specific detailed information of aircraft conceptual design without sacrificing generality, which is one of the most desired features of a data model for aircraft conceptual design. Based upon this data model, a prototype of the data management system, which is one of the fundamental building blocks of the NextADE, is implemented utilizing the state of the art information technologies. Using a general-purpose integration software package to demonstrate the efficacy of the proposed framework and the data management system, the NextADE is initially implemented by integrating the prototype of the data management system with other building blocks of the design environment, such as disciplinary analyses programs and mission analyses programs. As experiments, two case studies are conducted in the integrated design environments. One is based upon a simplified conceptual design of a notional conventional aircraft; the other is a simplified conceptual design of an unconventional aircraft. As a result of the experiments, the proposed framework and the data management approach are shown to be feasible solutions to the research problems.

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

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

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.

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.

Improving conceptual understanding by inductive teaching: an example of its success

DEFF Research Database (Denmark)

Nauta, Maarten

We are teaching a PhD/MSc course on quantitative microbiological risk assessment with up to 20 students with a varying (international) background and two teachers. We have experienced a challenge in explaining one of the key concepts in the theory. It requires that the students adopt a way...... choose to try the use of an inductive instead of a deductive approach, based on Kolb’s learning cycle (experience, reflection, conceptualization, practice). The performance of the students after application of the inductive approach was compared with the performance with the old approach....

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.)

Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene

Science.gov (United States)

Roychoudhury, Subhayan; O'Regan, David D.; Sanvito, Stefano

2018-05-01

Pulay terms arise in the Hellmann-Feynman forces in electronic-structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the total energy of the system depends on a subspace population defined in terms of the localized orbitals across multiple atoms, then unconventional Pulay terms will emerge due to the variation of the orbital nonorthogonality with ionic translation. Here, we derive the required exact expressions for such terms, which cannot be eliminated by orbital orthonormalization. We have implemented these corrected ionic forces within the linear-scaling density functional theory (DFT) package onetep, and we have used constrained DFT to calculate the reorganization energy of a pentacene molecule adsorbed on a graphene flake. The calculations are performed by including ensemble DFT, corrections for periodic boundary conditions, and empirical Van der Waals interactions. For this system we find that tensorially invariant population analysis yields an adsorbate subspace population that is very close to integer-valued when based upon nonorthogonal Wannier functions, and also but less precisely so when using pseudoatomic functions. Thus, orbitals can provide a very effective population analysis for constrained DFT. Our calculations show that the reorganization energy of the adsorbed pentacene is typically lower than that of pentacene in the gas phase. We attribute this effect to steric hindrance.

Performance and Fabrication Status of TREAT LEU Conversion Conceptual Design Concepts

Energy Technology Data Exchange (ETDEWEB)

IJ van Rooyen; SR Morrell; AE Wright; E. P Luther; K Jamison; AL Crawford; HT III Hartman

2014-10-01

Resumption of transient testing at the TREAT facility was approved in February 2014 to meet U.S. Department of Energy (DOE) objectives. The National Nuclear Security Administration’s Global Threat Reduction Initiative Convert Program is evaluating conversion of TREAT from its existing highly enriched uranium (HEU) core to a new core containing low enriched uranium (LEU). This paper describes briefly the initial pre-conceptual designs screening decisions with more detailed discussions on current feasibility, qualification and fabrication approaches. Feasible fabrication will be shown for a LEU fuel element assembly that can meet TREAT design, performance, and safety requirements. The statement of feasibility recognizes that further development, analysis, and testing must be completed to refine the conceptual design. Engineering challenges such as cladding oxidation, high temperature material properties, and fuel block fabrication along with neutronics performance, will be highlighted. Preliminary engineering and supply chain evaluation provided confidence that the conceptual designs can be achieved.

A chaotic modified-DFT encryption scheme for physical layer security and PAPR reduction in OFDM-PON

Science.gov (United States)

Fu, Xiaosong; Bi, Meihua; Zhou, Xuefang; Yang, Guowei; Li, Qiliang; Zhou, Zhao; Yang, Xuelin

2018-05-01

This letter proposes a modified discrete Fourier transform (DFT) encryption scheme with multi-dimensional chaos for the physical layer security and peak-to-average power ratio (PAPR) reduction in orthogonal frequency division multiplexing passive optical network (OFDM-PON) system. This multiple-fold encryption algorithm is mainly composed by using the column vectors permutation and the random phase encryption in the standard DFT matrix, which can create ∼10551 key space. The transmission of ∼10 Gb/s encrypted OFDM signal is verified over 20-km standard single mode fiber (SMF). Moreover, experimental results show that, the proposed scheme can achieve ∼2.6-dB PAPR reduction and ∼1-dB improvement of receiver sensitivity if compared with the common OFDM-PON.

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.

Conceptual design of a commercial tokamak reactor using resistive magnets

International Nuclear Information System (INIS)

LeClaire, R.J. Jr.

1988-01-01

The future of the tokamak approach to controlled thermonuclear fusion depends in part on its potential as a commercial electricity-producing device. This potential is continually being evaluated in the fusion community using parametric, system, and conceptual studies of various approaches to improving tokamak reactor design. The potential of tokamaks using resistive magnets as commercial electricity-producing reactors is explored. Parametric studies have been performed to examine the major trade-offs of the system and to identify the most promising configurations for a tokamak using resistive magnets. In addition, a number of engineering issues have been examined including magnet design, blanket/first-wall design, and maintenance. The study indicates that attractive design space does exist and presents a conceptual design for the Resistive Magnet Commercial Tokamak Reactor (RCTR). No issue has been identified, including recirculating power, that would make the overall cost of electricity of RCTR significantly different from that of a comparably sized superconducting tokamak. However, RCTR may have reliability and maintenance advantages over commercial superconducting magnet devices

Conceptual design of a commercial tokamak hybrid reactor fueling system

Energy Technology Data Exchange (ETDEWEB)

Matney, K.D.; Donnert, H.J.; Yang, T.F.

1979-12-01

A conceptual design of a fuel injection system for CTHR (Commercial Tokamak Hybrid Reactor) is discussed. Initially, relative merits of the cold-fueling concept are compared with those of the hot-fueling concept; that is, fueling where the electron is below 1 eV is compared with fueling where the electron temperature exceeds 100 eV. It is concluded that cold fueling seems to be somewhat more free of drawbacks than hot fueling. Possible implementation of the cold-fueling concept is exploited via frozen-pellet injection. Several methods of achieving frozen-pellet injection are discussed and the light-gas-gun approach is chosen from these possibilities. A modified version of the ORNL Neutral Gas Shielding Model is used to simulate the pellet injection process. From this simulation, the penetration-depth dependent velocity requirement is determined. Finally, with the velocity requirement known, a gas-pressure requirement for the proposed conceptual design is established. The cryogenic fuel-injection and fuel-handling systems are discussed. A possible way to implement the conceptual device is examined along with the attendant effects on the total system.

Conceptual design of a commercial tokamak hybrid reactor fueling system

International Nuclear Information System (INIS)

Matney, K.D.; Donnert, H.J.; Yang, T.F.

1979-12-01

A conceptual design of a fuel injection system for CTHR (Commercial Tokamak Hybrid Reactor) is discussed. Initially, relative merits of the cold-fueling concept are compared with those of the hot-fueling concept; that is, fueling where the electron is below 1 eV is compared with fueling where the electron temperature exceeds 100 eV. It is concluded that cold fueling seems to be somewhat more free of drawbacks than hot fueling. Possible implementation of the cold-fueling concept is exploited via frozen-pellet injection. Several methods of achieving frozen-pellet injection are discussed and the light-gas-gun approach is chosen from these possibilities. A modified version of the ORNL Neutral Gas Shielding Model is used to simulate the pellet injection process. From this simulation, the penetration-depth dependent velocity requirement is determined. Finally, with the velocity requirement known, a gas-pressure requirement for the proposed conceptual design is established. The cryogenic fuel-injection and fuel-handling systems are discussed. A possible way to implement the conceptual device is examined along with the attendant effects on the total system

Conceptual design of a commercial tokamak hybrid reactor fueling system

International Nuclear Information System (INIS)

Matney, K.D.; Donnert, H.J.; Yang, T.F.

1979-12-01

A conceptual design of a fuel injection system for CTHR (Commercial Tokamak Hybrid Reactor) is discussed. Initially, relative merits of the cold-fueling concept are compared with those of the hot-fueling concept; that is, fueling where the electron temperature is below 1 eV is compared with fueling where the electron temperature exceeds 100 eV. It is concluded that cold fueling seems to be somewhat more free of drawbacks than hot fueling. Possible implementation of the cold-fueling concept is exploited via frozen-pellet injection. Several methods of achieving frozen-pellet injection are discussed and the light-gas-gun approach is chosen from these possibilities. A modified version of the ORNL Neutral Gas Shielding Model is used to simulate the pellet injection process. From this simulation, the penetration-depth dependent velocity requirement is determined. Finally, with the velocity requirement known, a gas-pressure requirement for the proposed conceptual design is established. The cryogenic fuel-injection and fuel-handling systems are discussed. A possible way to implement the conceptual device is examined along with the attendant effects on the total system

Conceptual and non-conceptual repetition priming in category exemplar generation: Evidence from bilinguals.