WorldWideScience

Sample records for applied chemical theory

  1. Applied number theory

    CERN Document Server

    Niederreiter, Harald

    2015-01-01

    This textbook effectively builds a bridge from basic number theory to recent advances in applied number theory. It presents the first unified account of the four major areas of application where number theory plays a fundamental role, namely cryptography, coding theory, quasi-Monte Carlo methods, and pseudorandom number generation, allowing the authors to delineate the manifold links and interrelations between these areas.  Number theory, which Carl-Friedrich Gauss famously dubbed the queen of mathematics, has always been considered a very beautiful field of mathematics, producing lovely results and elegant proofs. While only very few real-life applications were known in the past, today number theory can be found in everyday life: in supermarket bar code scanners, in our cars’ GPS systems, in online banking, etc.  Starting with a brief introductory course on number theory in Chapter 1, which makes the book more accessible for undergraduates, the authors describe the four main application areas in Chapters...

  2. Applied chemical engineering thermodynamics

    CERN Document Server

    Tassios, Dimitrios P

    1993-01-01

    Applied Chemical Engineering Thermodynamics provides the undergraduate and graduate student of chemical engineering with the basic knowledge, the methodology and the references he needs to apply it in industrial practice. Thus, in addition to the classical topics of the laws of thermodynamics,pure component and mixture thermodynamic properties as well as phase and chemical equilibria the reader will find: - history of thermodynamics - energy conservation - internmolecular forces and molecular thermodynamics - cubic equations of state - statistical mechanics. A great number of calculated problems with solutions and an appendix with numerous tables of numbers of practical importance are extremely helpful for applied calculations. The computer programs on the included disk help the student to become familiar with the typical methods used in industry for volumetric and vapor-liquid equilibria calculations.

  3. Dempster-Shafer theory applied to regulatory decision process for selecting safer alternatives to toxic chemicals in consumer products.

    Science.gov (United States)

    Park, Sung Jin; Ogunseitan, Oladele A; Lejano, Raul P

    2014-01-01

    Regulatory agencies often face a dilemma when regulating chemicals in consumer products-namely, that of making decisions in the face of multiple, and sometimes conflicting, lines of evidence. We present an integrative approach for dealing with uncertainty and multiple pieces of evidence in toxics regulation. The integrative risk analytic framework is grounded in the Dempster-Shafer (D-S) theory that allows the analyst to combine multiple pieces of evidence and judgments from independent sources of information. We apply the integrative approach to the comparative risk assessment of bisphenol-A (BPA)-based polycarbonate and the functionally equivalent alternative, Eastman Tritan copolyester (ETC). Our results show that according to cumulative empirical evidence, the estimated probability of toxicity of BPA is 0.034, whereas the toxicity probability for ETC is 0.097. However, when we combine extant evidence with strength of confidence in the source (or expert judgment), we are guided by a richer interval measure, (Bel(t), Pl(t)). With the D-S derived measure, we arrive at various intervals for BPA, with the low-range estimate at (0.034, 0.250), and (0.097,0.688) for ETC. These new measures allow a reasonable basis for comparison and a justifiable procedure for decision making that takes advantage of multiple sources of evidence. Through the application of D-S theory to toxicity risk assessment, we show how a multiplicity of scientific evidence can be converted into a unified risk estimate, and how this information can be effectively used for comparative assessments to select potentially less toxic alternative chemicals. PMID:23804574

  4. Dempster-Shafer theory applied to regulatory decision process for selecting safer alternatives to toxic chemicals in consumer products.

    OpenAIRE

    Park, SJ; Ogunseitan, OA; Lejano, RP

    2014-01-01

    Regulatory agencies often face a dilemma when regulating chemicals in consumer products-namely, that of making decisions in the face of multiple, and sometimes conflicting, lines of evidence. We present an integrative approach for dealing with uncertainty and multiple pieces of evidence in toxics regulation. The integrative risk analytic framework is grounded in the Dempster-Shafer (D-S) theory that allows the analyst to combine multiple pieces of evidence and judgments from independent sourc...

  5. Applied neutron resonance theory

    International Nuclear Information System (INIS)

    Utilisation of resonance theory in basic and applications-oriented neutron cross section work is reviewed. The technically important resonance formalisms, principal concepts and methods as well as representative computer programs for resonance parameter extraction from measured data, evaluation of resonance data, calculation of Doppler-broadened cross sections and estimation of level-statistical quantities from resonance parameters are described. (orig.)

  6. Applied electromagnetic scattering theory

    CERN Document Server

    Osipov, Andrey A

    2016-01-01

    Besides classical applications (radar and stealth, antennas, microwave engineering), scattering and diffraction are enabling phenomena for some emerging research fields (artificial electromagnetic materials or metamaterials, terahertz technologies, electromagnetic aspects of nano-science). This book is a tutorial for advanced students who need to study diffraction theory. The textbook gives fundamental knowledge about scattering and diffraction of electromagnetic waves and provides some working examples of solutions for practical high-frequency scattering and diffraction problems. The book focuses on the most important diffraction effects and mechanisms influencing the scattering process and describes efficient and physically justified simulation methods - physical optics (PO) and the physical theory of diffraction (PTD) - applicable in typical remote sensing scenarios. The material is presented in a comprehensible and logical form, which relates the presented results to the basic principles of electromag...

  7. Applied String Theory

    CERN Document Server

    Schimmrigk, Rolf

    2008-01-01

    This is a review. Comments are welcome. The observation that the structure of string theory is rich enough to include the standard model in rough outline is an old one, starting with the early constructions of free field constructions, orbifold theories, and in particular Calabi-Yau compactifications in the late 1980s and early 1990s. At the time these constructions provided a large collection of different vacua, with thousands of explicitly constructed Calabi-Yau manifolds, and estimates of vast numbers of bosonic models, each one associated with its own moduli space. It was clear even then that it would be impossible to systematically search this string vacua landscape. This, however, is not a fundamental problem. Adopting the point of view that any physical theory has to describe not only our universe, but all possible consistent universes, leads to the obvious strategy of using some phenomenological input to select viable models among the ocean of models that obviously do not describe physics as we know i...

  8. Applied systems theory

    CERN Document Server

    Dekkers, Rob

    2014-01-01

    Offering an up-to-date account of systems theories and its applications, this book provides a different way of resolving problems and addressing challenges in a swift and practical way, without losing overview and not having a grip on the details. From this perspective, it offers a different way of thinking in order to incorporate different perspectives and to consider multiple aspects of any given problem. Drawing examples from a wide range of disciplines, it also presents worked cases to illustrate the principles. The multidisciplinary perspective and the formal approach to modelling of syst

  9. Theory of Chemical Modeling

    Science.gov (United States)

    Kühn, Michael

    In order to deal with the complexity of natural systems simplified models are employed to illustrate the principal and regulatory factors controlling a chemical system. Following the aphorism of Albert Einstein: Everything should be made as simple as possible, but not simpler, models need not to be completely realistic to be useful (Stumm and Morgan 1996), but need to meet a successful balance between realism and practicality. Properly constructed, a model is neither too simplified that it is unrealistic nor too detailed that it cannot be readily evaluated and applied to the problem of interest (Bethke 1996). The results of a model have to be at least partially observable or experimentally verifiable (Zhu and Anderson 2002). Geochemical modeling theories are presented here in a sequence of increasing complexity from geochemical equilibrium models to kinetic, reaction path, and finally coupled transport and reaction models. The description is far from complete but provides the needs for the set up of reactive transport models of hydrothermal systems as done within subsequent chapters. Extensive reviews of geochemical models in general can be found in the literature (Appelo and Postma 1999, Bethke 1996, Melchior and Bassett 1990, Nordstrom and Ball 1984, Paschke and van der Heijde 1996).

  10. Applied group theory applications in the engineering (physical, chemical, and medical), biological, social, and behavioral sciences and in the fine arts

    Science.gov (United States)

    Borg, S. F.

    1976-01-01

    A generalized applied group theory is developed, and it is shown that phenomena from a number of diverse disciplines may be included under the umbrella of a single theoretical formulation based upon the concept of a group consistent with the usual definition of this term.

  11. Applying Psychological Theories to Educational Practice

    Science.gov (United States)

    Sternberg, Robert

    2008-01-01

    Two approaches to the application of psychological theories to education might be referred to as domain-general and domain-specific. The domain-general approach seeks a general theory of cognitive and other skills that apply across subject-matter areas. The domain-specific approach seeks to apply specific theories within given domains, such as…

  12. Semigroup theory applied to options

    OpenAIRE

    Cruz-Báez, D. I.; González-Rodríguez, J. M.

    2002-01-01

    Black and Scholes (1973) proved that under certain assumptions about the market place, the value of a European option, as a function of the current value of the underlying asset and time, verifies a Cauchy problem. We give new conditions for the existence and uniqueness of the value of a European option by using semigroup theory. For this, we choose a suitable space that verifies some conditions, what allows us that the operator that appears in the Cauchy problem is the infinitesimal gener...

  13. Semigroup theory applied to options

    Directory of Open Access Journals (Sweden)

    D. I. Cruz-Báez

    2002-01-01

    function of the current value of the underlying asset and time, verifies a Cauchy problem. We give new conditions for the existence and uniqueness of the value of a European option by using semigroup theory. For this, we choose a suitable space that verifies some conditions, what allows us that the operator that appears in the Cauchy problem is the infinitesimal generator of a C0-semigroup T(t. Then we are able to guarantee the existence and uniqueness of the value of a European option and we also achieve an explicit expression of that value.

  14. Applied Linguistics: The Challenge of Theory

    Science.gov (United States)

    McNamara, Tim

    2015-01-01

    Language has featured prominently in contemporary social theory, but the relevance of this fact to the concerns of Applied Linguistics, with its necessary orientation to practical issues of language in context, represents an ongoing challenge. This article supports the need for a greater engagement with theory in Applied Linguistics. It considers…

  15. Applied Game Theory and Strategic Behavior

    CERN Document Server

    Geckil, Ilhan K

    2009-01-01

    Presenting topics from a practical point of view, "Applied Game Theory and Strategic Behavior" illustrates how game theory can be used to solve real problems in public policy and the business world. This book demonstrates the benefits of using strategic thinking that incorporates aspects of uncertainty about the behavior of other parties. It offers a rigorous definition of game theory with detailed descriptions of different forms of games, the context of game theory, and the basic assumptions of the theory. This book includes the application areas of business, management, government,

  16. The Moral Self: Applying Identity Theory

    Science.gov (United States)

    Stets, Jan E.; Carter, Michael J.

    2011-01-01

    This research applies identity theory to understand the moral self. In identity theory, individuals act on the basis of their identity meanings, and they regulate the meanings of their behavior so that those meanings are consistent with their identity meanings. An inconsistency produces negative emotions and motivates individuals to behave…

  17. Rigorous diffraction theory applied to microlenses

    OpenAIRE

    Blattner, Peter; Herzig, Hans-Peter

    2007-01-01

    In this paper, we discuss the behaviour of small cylindrical microlenses, arranged in one-dimensional arrays and as single elements. For this purpose, we apply a standard rigorous diffraction theory, commonly used for diffraction gratings. We investigate the coupling effect between the elements. It turns out that single elements behave like periodic elements if the spacing is chosen correctly. Furthermore, we compute the complex transmission function by rigorous diffraction theory and compare...

  18. Applied game theory and optimal mechanism design

    OpenAIRE

    Zhang, Qi

    2014-01-01

    This thesis applies game theory to study optimal toehold bidding strategies during takeover competition, the problem of optimal design of voting rules and the design of package bidding mechanism to implement the core allocations. It documents three different research questions that are all related to auction theory. Chapter 2 develops a two-stage takeover game to explain toehold puzzle in the context of takeover. Potential bidders are allowed to acquire target shares in the open market, subje...

  19. Belbin's Team role theory applied to musicgroups

    OpenAIRE

    Qvick, Erik Robert, 1973-

    2015-01-01

    Can R Meredith Belbin´s team role theory be applied to applied to music groups? Could team role behavior have a impact on team work and group dynamic, and also on the success and productivity of a music group? This research analyzes the application of Belbin team role theory on three music groups consisting of Icelandic professional musicians to shed light on the possibilities of such relationships. The research examine the possibilities of relationships between team role behavior and it´s im...

  20. Applied group theory selected readings in physics

    CERN Document Server

    Cracknell, Arthur P

    1968-01-01

    Selected Readings in Physics: Applied Group Theory provides information pertinent to the fundamental aspects of applied group theory. This book discusses the properties of symmetry of a system in quantum mechanics.Organized into two parts encompassing nine chapters, this book begins with an overview of the problem of elastic vibrations of a symmetric structure. This text then examines the numbers, degeneracies, and symmetries of the normal modes of vibration. Other chapters consider the conditions under which a polyatomic molecule can have a stable equilibrium configuration when its electronic

  1. Attachment Theory Applied to Juvenile Sex Offending.

    Science.gov (United States)

    Goodrow, Kenneth K.; Lim, Mee-Gaik

    1998-01-01

    Attachment theory is applied to identify systemic patterns encouraging juveniles to commit sexual offenses. The role of the helping system in perpetuating offenses is reviewed. The priority of family integrity and the role of professionals in breaking cycles of abuse and repairing earlier destructive emotional attachments are discussed. (EMK)

  2. Towards applied theories based on computability logic

    CERN Document Server

    Japaridze, Giorgi

    2008-01-01

    Computability logic (CL) (see http://www.cis.upenn.edu/~giorgi/cl.html) is a recently launched program for redeveloping logic as a formal theory of computability, as opposed to the formal theory of truth that logic has more traditionally been. Formulas in it represent computational problems, "truth" means existence of an algorithmic solution, and proofs encode such solutions. Within the line of research devoted to finding axiomatizations for ever more expressive fragments of CL, the present paper introduces a new deductive system CL12 and proves its soundness and completeness with respect to the semantics of CL. Conservatively extending classical predicate calculus and offering considerable additional expressive and deductive power, CL12 presents a reasonable, computationally meaningful, constructive alternative to classical logic as a basis for applied theories. To obtain a model example of such theories, this paper rebuilds the traditional, classical-logic-based Peano arithmetic into a computability-logic-b...

  3. High resolution NMR theory and chemical applications

    CERN Document Server

    Becker, Edwin D

    1969-01-01

    High Resolution NMR: Theory and Chemical Applications focuses on the applications of nuclear magnetic resonance (NMR), as well as chemical shifts, lattices, and couplings. The book first offers information on the theory of NMR, including nuclear spin and magnetic moment, spin lattice relaxation, line widths, saturation, quantum mechanical description of NMR, and ringing. The text then ponders on instrumentation and techniques and chemical shifts. Discussions focus on the origin of chemical shifts, reference compounds, empirical correlations of chemical shifts, modulation and phase detection,

  4. Quasi-chemical Theories of Associated Liquids

    CERN Document Server

    Pratt, L R; Pratt, Lawrence R.; Violette, Randall A. La

    1998-01-01

    It is shown how traditional development of theories of fluids based upon the concept of physical clustering can be adapted to an alternative local clustering definition. The alternative definition can preserve a detailed valence description of the interactions between a solution species and its near-neighbors, i.e., cooperativity and saturation of coordination for strong association. These clusters remain finite even for condensed phases. The simplest theory to which these developments lead is analogous to quasi-chemical theories of cooperative phenomena. The present quasi-chemical theories require additional consideration of packing issues because they don't impose lattice discretizations on the continuous problem. These quasi-chemical theories do not require pair decomposable interaction potential energy models. Since calculations may be required only for moderately sized clusters, we suggest that these quasi-chemical theories could be implemented with computational tools of current electronic structure the...

  5. Modeling in applied sciences a kinetic theory approach

    CERN Document Server

    Pulvirenti, Mario

    2000-01-01

    Modeling complex biological, chemical, and physical systems, in the context of spatially heterogeneous mediums, is a challenging task for scientists and engineers using traditional methods of analysis Modeling in Applied Sciences is a comprehensive survey of modeling large systems using kinetic equations, and in particular the Boltzmann equation and its generalizations An interdisciplinary group of leading authorities carefully develop the foundations of kinetic models and discuss the connections and interactions between model theories, qualitative and computational analysis and real-world applications This book provides a thoroughly accessible and lucid overview of the different aspects, models, computations, and methodology for the kinetic-theory modeling process Topics and Features * Integrated modeling perspective utilized in all chapters * Fluid dynamics of reacting gases * Self-contained introduction to kinetic models * Becker–Doring equations * Nonlinear kinetic models with chemical reactions * Kinet...

  6. Bundle Gerbes Applied to Quantum Field Theory

    CERN Document Server

    Carey, A L; Murray, M; Carey, Alan; Mickelsson, Jouko; Murray, Michael

    2000-01-01

    This paper reviews recent work on a new geometric object called a bundle gerbe and discusses some new examples arising in quantum field theory. One application is to an Atiyah-Patodi-Singer index theory construction of the bundle of fermionic Fock spaces parametrized by vector potentials in odd space dimensions and a proof that this leads in a simple manner to the known Schwinger terms (Mickelsson-Faddeev cocycle) for the gauge group action. This gives an explicit computation of the Dixmier-Douady class of the associated bundle gerbe. The method works also in other cases of fermions in external fields (external gravitational field, for example) provided that the APS theorem can be applied; however, we have worked out the details only in the case of vector potentials. Another example, in which the bundle gerbe curvature plays a role, arises from the WZW model on Riemann surfaces. A further example is the `existence of string structures' question. We conclude by showing how global Hamiltonian anomalies fit with...

  7. Using game theory to improve safety within chemical industrial parks

    CERN Document Server

    Reniers, Genserik

    2013-01-01

    Though the game-theoretic approach has been vastly studied and utilized in relation to economics of industrial organizations, it has hardly been used to tackle safety management in multi-plant chemical industrial settings. Using Game Theory for Improving Safety within Chemical Industrial Parks presents an in-depth discussion of game-theoretic modelling which may be applied to improve cross-company prevention and -safety management in a chemical industrial park.   By systematically analyzing game-theoretic models and approaches in relation to managing safety in chemical industrial parks, Using Game Theory for Improving Safety within Chemical Industrial Parks explores the ways game theory can predict the outcome of complex strategic investment decision making processes involving several adjacent chemical plants. A number of game-theoretic decision models are discussed to provide strategic tools for decision-making situations.   Offering clear and straightforward explanations of methodologies, Using Game Theor...

  8. Decision theory applied to radioactive repository construction

    International Nuclear Information System (INIS)

    The objective of this article is to present, through the presentation of an example, the applicability of the decision theory on the selection and construction of a repository for low and intermediate radioactive waste. (author)

  9. Fairness theory applied to strategic alliance negotiations

    OpenAIRE

    2012-01-01

    This thesis investigates negotiation processes during strategic alliance formations between venture capital firms and start-up companies by empirically assessing previous literature on negotiation theory and further developing the understanding of fairness theory. The lack of empirical evidence surrounding alliances between venture capital firms and start-up companies is the basis for this research. Cross-sectional data have been obtained from seven different successful cases of short-term in...

  10. Chemical organization theory: towards a theory of constructive dynamical systems

    OpenAIRE

    Dittrich, Peter; di Fenizio, Pietro Speroni

    2005-01-01

    Complex dynamical networks consisting of many components that interact and produce each other are difficult to understand, especially, when new components may appear. In this paper we outline a theory to deal with such systems. The theory consists of two parts. The first part introduces the concept of a chemical organization as a closed and mass-maintaining set of components. This concept allows to map a complex (reaction) network to the set of organizations, providing a new view on the syste...

  11. Applying Lakatos' Theory to the Theory of Mathematical Problem Solving.

    Science.gov (United States)

    Nunokawa, Kazuhiko

    1996-01-01

    The relation between Lakatos' theory and issues in mathematics education, especially mathematical problem solving, is investigated by examining Lakatos' methodology of a scientific research program. (AIM)

  12. Quark soup al dente: applied superstring theory

    International Nuclear Information System (INIS)

    In recent years, experiments have discovered an exotic new state of matter known as the strongly coupled quark-gluon plasma (sQGP). At present, it seems that standard theoretical tools, such as perturbation theory and lattice gauge theory, are poorly suited to understand this new phase. However, recent progress in superstring theory has provided us with a theoretical laboratory for studying very similar systems of strongly interacting hot non-Abelian plasmas. This surprising new perspective extracts the fluid properties of the sQGP from physical processes in a black hole spacetime. Hence we may find the answers to difficult particle physics questions about the sQGP from straightforward calculations in classical general relativity

  13. Decision theory applied to rare events

    International Nuclear Information System (INIS)

    The decision theory that is more or less dedicated to reinforce the basis of classical statistics, seems to have reached an opposite results, strongly justifying Bayesian methods. This may lead to remove reserves to the use of probabilistic and 'statistic' methods in the case of rare events. However, a thorough examination of the theory's concepts and axioms leads to requirements that may be difficult to satisfy in the framework of the definition itself of rare events. A collective effort to respond to these requirements would be extremely desirable; it could contribute to enhance the present situation through a better consensus on risk assessment

  14. A Unified Theory of Chemical Reactions

    CERN Document Server

    Aubry, S

    2014-01-01

    We propose a new and general formalism for elementary chemical reactions where quantum electronic variables are used as reaction coordinates. This formalism is in principle applicable to all kinds of chemical reactions ionic or covalent. Our theory reveals the existence of an intermediate situation between ionic and covalent which may be almost barrierless and isoenegetic and which should be of high interest for understanding biochemistry.

  15. Applying Adapted Big Five Teamwork Theory to Agile Software Development

    OpenAIRE

    Strode, Diane

    2016-01-01

    Teamwork is a central tenet of agile software development and various teamwork theories partially explain teamwork in that context. Big Five teamwork theory is one of the most influential teamwork theories, but prior research shows that the team leadership concept in this theory it is not applicable to agile software development. This paper applies an adapted form of Big Five teamwork theory to cases of agile software development. Three independent cases were drawn from a single organisation....

  16. Engineering emergence: applied theory for game design

    OpenAIRE

    Scha, R.J.H.; Brunekreef, J.J.; Dormans, J.

    2012-01-01

    Joris Dormans ontwikkelde softwaretools om het ontwerpen van games te ondersteunen en naar een hoger plan te tillen. Toegepaste theorie voor game design, zoals Dormans die voorstelt, is er op gericht om creativiteit te ondersteunen, het ontwerpproces te versnellen, en de kwaliteit van games te verhogen. Hierbij spelen twee theoretische kaders een rol. Het eerste kader beschrijft games als systemen van spelregels, waarbij de onderlinge structuur van doorslaggevend belang is in het onvoorspelba...

  17. Applied optimal control theory of distributed systems

    CERN Document Server

    Lurie, K A

    1993-01-01

    This book represents an extended and substantially revised version of my earlierbook, Optimal Control in Problems ofMathematical Physics,originally published in Russian in 1975. About 60% of the text has been completely revised and major additions have been included which have produced a practically new text. My aim was to modernize the presentation but also to preserve the original results, some of which are little known to a Western reader. The idea of composites, which is the core of the modern theory of optimization, was initiated in the early seventies. The reader will find here its implementation in the problem of optimal conductivity distribution in an MHD-generatorchannel flow.Sincethen it has emergedinto an extensive theory which is undergoing a continuous development. The book does not pretend to be a textbook, neither does it offer a systematic presentation of the theory. Rather, it reflects a concept which I consider as fundamental in the modern approach to optimization of dis­ tributed systems. ...

  18. Using chemical organization theory for model checking

    OpenAIRE

    Kaleta, Christoph; Richter, Stephan; Dittrich, Peter

    2009-01-01

    Motivation: The increasing number and complexity of biomodels makes automatic procedures for checking the models' properties and quality necessary. Approaches like elementary mode analysis, flux balance analysis, deficiency analysis and chemical organization theory (OT) require only the stoichiometric structure of the reaction network for derivation of valuable information. In formalisms like Systems Biology Markup Language (SBML), however, information about the stoichiometric coefficients re...

  19. Electric circuit theory applied electricity and electronics

    CERN Document Server

    Yorke, R

    1981-01-01

    Electric Circuit Theory provides a concise coverage of the framework of electrical engineering. Comprised of six chapters, this book emphasizes the physical process of electrical engineering rather than abstract mathematics. Chapter 1 deals with files, circuits, and parameters, while Chapter 2 covers the natural and forced response of simple circuit. Chapter 3 talks about the sinusoidal steady state, and Chapter 4 discusses the circuit analysis. The fifth chapter tackles frequency response of networks, and the last chapter covers polyphase systems. This book will be of great help to electrical

  20. Nodal aberration theory applied to freeform surfaces

    Science.gov (United States)

    Fuerschbach, Kyle; Rolland, Jannick P.; Thompson, Kevin P.

    2014-12-01

    When new three-dimensional packages are developed for imaging optical systems, the rotational symmetry of the optical system is often broken, changing its imaging behavior and making the optical performance worse. A method to restore the performance is to use freeform optical surfaces that compensate directly the aberrations introduced from tilting and decentering the optical surfaces. In order to effectively optimize the shape of a freeform surface to restore optical functionality, it is helpful to understand the aberration effect the surface may induce. Using nodal aberration theory the aberration fields induced by a freeform surface in an optical system are explored. These theoretical predications are experimentally validated with the design and implementation of an aberration generating telescope.

  1. Formulation in action: applying psychological theory to clinical practice

    OpenAIRE

    Dawson, Dave; Moghaddam, Nima

    2016-01-01

    When people seek psychological support, formulation is the theory-driven methodology used by many practitioners to guide identification of the processes, mechanisms, and patterns of behaviour that appear to be contributing to the presenting difficulties. However, the process of formulating – or applying psychological theory to practice – can often seem unclear. In this volume, we present multiple demonstrations of formulation in action – written by applied psychologists embedded in clinic...

  2. General Applied Theory of Micropolar thin Elastic Shells

    OpenAIRE

    Sargsyan S.H.

    2011-01-01

    In the present paper on the basis of asymptotically confirmed hypotheses method, depending on the values of physical size-less parameters, there are constructed general applied two-dimensional theories of micropolar shells with independent rotation, constraint rotation, and with “small shift rigidity”. Transverse shift and related deformation are completely taken into account in constructing the mentioned theories.

  3. Social Justice and Lesbian Feminism: Two Theories Applied to Homophobia

    Directory of Open Access Journals (Sweden)

    Denise L. Levy

    2007-12-01

    Full Text Available Trends in contemporary social work include the use of an eclectic theory base. In an effort to incorporate multiple theories, this article will examine the social problem of homophobia using two different theoretical perspectives: John Rawls’ theory of social justice and lesbian feminist theory.Homophobia, a current social problem, can be defined as “dislike or hatred toward homosexuals, including both cultural and personal biases against homosexuals” (Sullivan, 2003, p. 2. Rawls’ theory of justice and lesbian feminist theory are especially relevant to the issue of homophobia and provide a useful lens to understanding this social problem. In this article, these two theories will be summarized, applied to the issue of homophobia, and compared and contrasted based on their utility.

  4. Device for applying organic chemicals to lysimeter surfaces

    International Nuclear Information System (INIS)

    One of the aims of environmental research at the GSF Research Centre for the Environment and Health is to determine the behaviour of environmentally consequential chemicals in terrestrial ecosystems under as natural conditions as possible. The GSF lysimeter plant in Neuherberg permits studying the environmental behaviour of organic chemicals in different soils. Collaborators at GSF have developed a means of applying -14-marked substances in field lysimeters so as to be able to refind released chemicals, identify their conversion products and set up mass balances for the chemicals

  5. HUMAN RIGHTS AND PROSPECTS FOR APPLYING CHEMICAL CASTRATION IN RUSSIA

    OpenAIRE

    Suzanna Karoevna ABRAMYAN; Arseny Igorevich ZAITSEV; Igor Stanislavovich DMITRIYEV

    2015-01-01

    I The paper examined challenges related to applying chemical castration the Russian community has faced, and assessed the prospect for further implementation as well. The issue has triggered an ample debate in various circles as a new probable way to prevent sexual crime events. The authors inferred that chemical castration should be an option of a complex of measures for pre-venting relapse into pedophilia.

  6. HUMAN RIGHTS AND PROSPECTS FOR APPLYING CHEMICAL CASTRATION IN RUSSIA

    Directory of Open Access Journals (Sweden)

    Suzanna Karoevna ABRAMYAN

    2015-02-01

    Full Text Available I The paper examined challenges related to applying chemical castration the Russian community has faced, and assessed the prospect for further implementation as well. The issue has triggered an ample debate in various circles as a new probable way to prevent sexual crime events. The authors inferred that chemical castration should be an option of a complex of measures for pre-venting relapse into pedophilia.

  7. DUALITY, OPTIMIZATION, AND MICROECONOMIC THEORY: PITFALLS FOR THE APPLIED RESEARCHER

    OpenAIRE

    Taylor, C. Robert

    1989-01-01

    This article graphically illustrates the one-to-one duality mapping among the production function, the product supply equation, the derived factor demand equation, and the indirect profit function for the classical profit maximization problem. This pedagogical framework is then used to illustrate how empirical application of conventional duality theory can lead to distorted empirical results if the theory (e.g. HotellingÂ’s lemma) does not apply because the firm is not a profit maximizer or b...

  8. Dynamical Mean Field Approximation Applied to Quantum Field Theory

    CERN Document Server

    Akerlund, Oscar; Georges, Antoine; Werner, Philipp

    2013-01-01

    We apply the Dynamical Mean Field (DMFT) approximation to the real, scalar phi^4 quantum field theory. By comparing to lattice Monte Carlo calculations, perturbation theory and standard mean field theory, we test the quality of the approximation in two, three, four and five dimensions. The quantities considered in these tests are the critical coupling for the transition to the ordered phase and the associated critical exponents nu and beta. We also map out the phase diagram in four dimensions. In two and three dimensions, DMFT incorrectly predicts a first order phase transition for all bare quartic couplings, which is problematic, because the second order nature of the phase transition of lattice phi^4-theory is crucial for taking the continuum limit. Nevertheless, by extrapolating the behaviour away from the phase transition, one can obtain critical couplings and critical exponents. They differ from those of mean field theory and are much closer to the correct values. In four dimensions the transition is sec...

  9. Molecular orbital calculations using chemical graph theory

    CERN Document Server

    Dias, Jerry Ray

    1993-01-01

    Professor John D. Roberts published a highly readable book on Molecular Orbital Calculations directed toward chemists in 1962. That timely book is the model for this book. The audience this book is directed toward are senior undergraduate and beginning graduate students as well as practicing bench chemists who have a desire to develop conceptual tools for understanding chemical phenomena. Although, ab initio and more advanced semi-empirical MO methods are regarded as being more reliable than HMO in an absolute sense, there is good evidence that HMO provides reliable relative answers particularly when comparing related molecular species. Thus, HMO can be used to rationalize electronic structure in 1t-systems, aromaticity, and the shape use HMO to gain insight of simple molecular orbitals. Experimentalists still into subtle electronic interactions for interpretation of UV and photoelectron spectra. Herein, it will be shown that one can use graph theory to streamline their HMO computational efforts and to arrive...

  10. Equity valuation – Grupo Semapa : firm valuation theory applied

    OpenAIRE

    Patrão, Miguel Santos Fonseca

    2013-01-01

    This dissertation aims to value the intrinsic value of the holding Semapa, applying the Equity Valuation theory. In order to apply the most suitable methods and appropriate assumptions, this paper firstly outlines the existing valuation frameworks and techniques, along with the academic debates on the most relevant valuation topics. The valuation is done as the sum of the parts of the companies owned by Semapa – Portucel, Secil, ETSA and Supremo – using a Discounted Cash Flow approach and the...

  11. Chemical Graph Theory--The Mathematical Connection

    Science.gov (United States)

    Gutman, Ivan

    The impact that research done in chemical graph theory (CGT) had and has on "serious" or "pure" mathematics is examined. Although this impact is minor, it is not fully negligible. By means of two case studies we intend to demonstrate the following general features of the CGT --> Mathematics connection: (a) Scholars familiar with chemistry design a mathematical model of the examined chemical phenomena; (b) such a model may require the usage of non-trivial mathematical objects and methods, and may lead to difficult and interesting mathematical problems; (c) in order to grasp the significance of a particular mathematical object/method/problem of CGT, mathematicians need a very long time, sometimes as much as 20-30 years; (d) once this significance is recognized, a vigorous mathematical research begins; (e) mathematicians usually generalize and extend the original object/method/problem of CGT, and the results they obtain may be lacking value for CGT. The two case studies pertain to the graph energy and the connectivity (or Randic) index.

  12. Applying Directed Graph Theory to Faculty Contact Structure.

    Science.gov (United States)

    House, Ernest R.; Long, John M.

    Although recent writings indicate the importance of personal contact structures in diffusing innovations and in determining perceptions, the internal contact structure of the school faculty remains unexamined. This study applies directed graph theory, a new branch of mathematics, to analyzing school contact structure. Sociometric data and…

  13. Designing IS Curricula for Practical Relevance: Applying Baseball's "Moneyball" Theory

    Science.gov (United States)

    Surendra, Nanda C.; Denton, James W.

    2009-01-01

    Baseball's "Moneyball" theory states that the baseball market undervalues some attributes (and players with these attributes) that are key contributors to wins while overvaluing other attributes. Teams who correctly evaluate attributes that contribute to wins have higher winning percentages with relatively low payrolls. We applied the Moneyball…

  14. Faculty Forum: Applying Motivation Theory to Real-World Problems

    Science.gov (United States)

    Harpine, Elaine Clanton

    2007-01-01

    This article examines the effectiveness of incorporating an applied learning experience in an upper level undergraduate motivation theory class. In this 3-part course requirement, students (a) participated in a 2-hr field experience, (b) completed a homework assignment based on their participation, and (c) worked in groups to develop a deeper…

  15. Variation Theory Applied to Students' Conceptions of Computer Programming

    Science.gov (United States)

    Thune, Michael; Eckerdal, Anna

    2009-01-01

    The present work has its focus on university-level engineering education students that do not intend to major in computer science but still have to take a mandatory programming course. Phenomenography and variation theory are applied to empirical data from a study of students' conceptions of computer programming. A phenomenographic outcome space…

  16. Chemical applications of molecular quantum theory

    International Nuclear Information System (INIS)

    Molecular systems of chemical interest are investigated with the aid of molecular quantum theory. The self-consistent field (SCF) method is used to predict the molecular structures of ClF2, ClF4 and Cl3 radicals, and the ions ClF2+, ClF2-, ClF4+ and ClF4-. The ClF2 and Cl3 radicals are predicted to be bent with bond angles of 145.20 and 158.60, respectively, while the ions ClF2+ and ClF2- are predicted to be bent with a bond angle of 97.40 and linear, respectively. The geometry predictions for the ClF4 radical and the ClF4+ ion are found to be notably basis set dependent. The ClF4- ion is predicted to be square-planar. Multi-configuration self-consistent field (MCSCF) calculations have yielded the dipole moment function for the 1sigma+ state of HI, which qualitatively confirms the experimental finding that the dipole derivative at R/sub e/ is negative. The 2sigma+ F + H2 potential energy surface is studied extensively with the configuration interaction (CI) method. The most complete calculations yield an activation energy of 2.74 kcal/mole and an exothermicity of 30.0 kcal/mole. The production of a potential energy surface of ''chemical accuracy'' for this system is found to be more difficult than previously believed. The simplest hydrophobic model, the water-methane system, is studied with the SCF method in order to determine the nature and magnitude of the interaction. The most favorable geometric arrangement corresponds to an attraction of 0.5 kcal/mole

  17. Nenad Trinajstić – Pioneer of Chemical Graph Theory

    OpenAIRE

    Randić, Milan

    2004-01-01

    We present a brief overview of many contributions of Nenad Trinajstić to Chemical Graph Theory, an important and fast developing branch of Theoretical Chemistry. In addition, we outline briefly the various activities of Trinajstić within the chemical community of Croatia. As can be seen, his scientific work has been very productive and has not abated despite the hostilities towards the Chemical Graph Theory in certain chemical circles over the past 30 years. On the contrary, Trinajstić con...

  18. Spectral analysis and filter theory in applied geophysics

    CERN Document Server

    Buttkus, Burkhard

    2000-01-01

    This book is intended to be an introduction to the fundamentals and methods of spectral analysis and filter theory and their appli­ cations in geophysics. The principles and theoretical basis of the various methods are described, their efficiency and effectiveness eval­ uated, and instructions provided for their practical application. Be­ sides the conventional methods, newer methods arediscussed, such as the spectral analysis ofrandom processes by fitting models to the ob­ served data, maximum-entropy spectral analysis and maximum-like­ lihood spectral analysis, the Wiener and Kalman filtering methods, homomorphic deconvolution, and adaptive methods for nonstation­ ary processes. Multidimensional spectral analysis and filtering, as well as multichannel filters, are given extensive treatment. The book provides a survey of the state-of-the-art of spectral analysis and fil­ ter theory. The importance and possibilities ofspectral analysis and filter theory in geophysics for data acquisition, processing an...

  19. Superconductivity theory applied to the periodic table of the elements

    International Nuclear Information System (INIS)

    The modern theory of superconductivity, based upon the BCS to Bose-Einstein transition, is applied to the periodic table of the elements, in order to isolate the essential features of high temperature superconductivity and to predict its occurrence within the periodic table. It is predicted that Sodium-Ammonia, Sodium Zinc Phosphide and Bismuth (I) Iodide are promising materials for experimental explorations of high temperature superconductivity

  20. Superconductivity theory applied to the periodic table of the elements

    Science.gov (United States)

    Elifritz, Thomas Lee

    1995-01-01

    The modern theory of superconductivity, based upon the BCS to Bose-Einstein transition is applied to the periodic table of the elements, in order to isolate the essential features of of high temperature superconductivity and to predict its occurrence with the periodic table. It is predicted that Sodium-Ammonia, Sodium Zinc Phosphide and Bismuth (I) Iodide are promising materials for experimental explorations of high temperature superconductivity.

  1. Applying Metacognitive Theories to Cultivating English Learner Autonomy in College

    Institute of Scientific and Technical Information of China (English)

    张献

    2013-01-01

    The ultimate goal of modern education is to develop students’learner autonomy and make them autonomous and life⁃long learners and many researches have found that learner autonomy is greatly influenced by metacognition. So this paper intends to analyze the present teaching and learning situation in college and give a clear picture of the relationship of learn autonomy and metacognition, trying to find the ways to cultivate learner autonomy through applying metacognitive theories college.

  2. From Optimal Tax Theory to Applied Tax Policy

    OpenAIRE

    Jacobs, Bas

    2013-01-01

    This paper aims to provide a perspective on the ideal tax system using insights from optimal-tax theory supplemented with empirical evidence. These insights are applied to actual policy questions regarding the progressiveness of the labor income tax, in-work tax credits, the design of the capital income tax, the taxation of housing and pensions, the role of indirect taxes, optimal environmental taxes, and corrective taxes on alcohol and tobacco.

  3. Bridging the Gap? Leadership Theories Applied in Distance Settings

    OpenAIRE

    Gahlawat, Vijay Singh; Nielson, Melissa

    2012-01-01

    This current global context is full of both increasing opportunities, and increasing demands that are placed both on the corporations and the employees working within them. As the physical distances between leaders and followers widens, more emphasis will need to be placed on applying traditional benchmark leadership approaches and theories to this context. The study explores and highlights the following issues connected to distance management: How is the full range leadership model, includin...

  4. Superconductivity theory applied to the periodic table of the elements

    Energy Technology Data Exchange (ETDEWEB)

    Elifritz, T.L. [Information Corporation, Madison, WI (United States)

    1994-12-31

    The modern theory of superconductivity, based upon the BCS to Bose-Einstein transition, is applied to the periodic table of the elements, in order to isolate the essential features of high temperature superconductivity and to predict its occurrence within the periodic table. It is predicted that Sodium-Ammonia, Sodium Zinc Phosphide and Bismuth (I) Iodide are promising materials for experimental explorations of high temperature superconductivity.

  5. Fresnel-Kirchhoff theory applied to terrain diffraction problems

    Science.gov (United States)

    Whitteker, J. H.

    1990-09-01

    Fresnel-Kirchhoff theory is adapted to the problem of finding the diffraction attenuation at VHF and UHF over terrain profiles of arbitrary shape. Approximations are based on the assumptions of small wavelength and small diffraction angles. As a preliminary step, the theory is applied to the multiple-knife-edge problem. The field is found as a function of height above each knife edge in turn. In an application of Huygens' principle, an integration over the field above one knife edge provides the field at any point above the next. This formulation is equivalent to knife-edge formulations used in the past. Then each pair of neighboring knife edges is bridged with an imperfectly reflecting plane surface, representing the terrain. Huygens' principle is used again for the reflected wave, neglecting backscatter. The field found in this way is accurate for a good reflector but not a poor one. An analytical comparison shows agreement with rigorous diffraction theory for the problem of a plane wave incident on a perfectly reflecting wedge. Numerical comparisons with rigorous diffraction theory for a spherical Earth and for a small-radius hill (approximated with linear segments) show agreement to within 1.5 dB for the parameters chosen.

  6. Applying strategic management theories in public sector organizations

    DEFF Research Database (Denmark)

    Hansen, Jesper Rosenberg; Ewan, Ferlie

    2016-01-01

    This article discusses the utility of two different strategic management theories in different types of public organizations including contemporary New Public Management-based public organizations, namely Porter's strategic positioning model and the resource-based view of strategy. We argue that...... possibiliteis for applying these theories vary depending on the type of public organizations involved, and are les appropriate in traditional settings but more relevant in autonomized and market-like service-delivery organizations. We further propose that their increased applicability depends on three specific...... conditions: the degree of administrative autonomy, performance-based budgeting and market-like competition. We give empirical examples drawn from public servives in the UK and Denmark. We call for more exploration of these (and other) strategic management approaches within contemporary public services...

  7. Teaching organization theory for healthcare management: three applied learning methods.

    Science.gov (United States)

    Olden, Peter C

    2006-01-01

    Organization theory (OT) provides a way of seeing, describing, analyzing, understanding, and improving organizations based on patterns of organizational design and behavior (Daft 2004). It gives managers models, principles, and methods with which to diagnose and fix organization structure, design, and process problems. Health care organizations (HCOs) face serious problems such as fatal medical errors, harmful treatment delays, misuse of scarce nurses, costly inefficiency, and service failures. Some of health care managers' most critical work involves designing and structuring their organizations so their missions, visions, and goals can be achieved-and in some cases so their organizations can survive. Thus, it is imperative that graduate healthcare management programs develop effective approaches for teaching OT to students who will manage HCOs. Guided by principles of education, three applied teaching/learning activities/assignments were created to teach OT in a graduate healthcare management program. These educationalmethods develop students' competency with OT applied to HCOs. The teaching techniques in this article may be useful to faculty teaching graduate courses in organization theory and related subjects such as leadership, quality, and operation management. PMID:16566496

  8. Applying Diffusion of Innovation Theory to Intervention Development.

    Science.gov (United States)

    Dearing, James W

    2009-09-01

    Few social science theories have a history of conceptual and empirical study as long as does the diffusion of innovations. The robustness of this theory derives from the many disciplines and fields of study in which diffusion has been studied, from the international richness of these studies, and from the variety of new ideas, practices, programs, and technologies that have been the objects of diffusion research. Early theorizing from the beginning of the 20th century was gradually displaced by post hoc empirical research that described and explained diffusion processes. By the 1950s, diffusion researchers had begun to apply the collective knowledge learned about naturalistic diffusion in tests of process interventions to affect the spread of innovations. Now, this purposive objective has given form to a science of dissemination in which evidence-based practices are designed a priori not just to result in internal validity but to increase the likelihood that external validity and diffusion both are more likely to result. Here, I review diffusion theory and focus on seven concepts-intervention attributes, intervention clusters, demonstration projects, societal sectors, reinforcing contextual conditions, opinion leadership, and intervention adaptation-with potential for accelerating the spread of evidence-based practices, programs, and policies in the field of social work. PMID:20976022

  9. Quasi-chemical Theories of Associated Liquids

    OpenAIRE

    Pratt, Lawrence R.; LaViolette, Randall A.

    1998-01-01

    It is shown how traditional development of theories of fluids based upon the concept of physical clustering can be adapted to an alternative local clustering definition. The alternative definition can preserve a detailed valence description of the interactions between a solution species and its near-neighbors, i.e., cooperativity and saturation of coordination for strong association. These clusters remain finite even for condensed phases. The simplest theory to which these developments lead i...

  10. Fluctuation theory of solutions applications in chemistry, chemical engineering, and biophysics

    CERN Document Server

    Smith, Paul E

    2013-01-01

    There are essentially two theories of solutions that can be considered exact: the McMillan-Mayer theory and Fluctuation Solution Theory (FST). The first is mostly limited to solutes at low concentrations, while FST has no such issue. It is an exact theory that can be applied to any stable solution regardless of the number of components and their concentrations, and the types of molecules and their sizes. Fluctuation Theory of Solutions: Applications in Chemistry, Chemical Engineering, and Biophysics outlines the general concepts and theoretical basis of FST and provides a range of applications

  11. Thermal ignition theory applied to diesel engine autoignition

    Energy Technology Data Exchange (ETDEWEB)

    Mellor, A.M.; Russell, S.C. [Vanderbilt Univ., Mechanical Engineering Dept., Nashville, TN (United States); Humer, S.; Seshadri, K. [California Univ., Mechanical and Aerospace Engineering Dept., San Diego, La Jolla, CA (United States)

    2004-06-01

    The diesel community has used one-equation models for ignition delay in engines for decades. The inverse Arrhenius forms characterizing many of these expressions thus lump together liquid fuel evaporation, mixing of the vapour with the charge and the chemical delay. As a result, correlations apply only to the injector, engine and operating conditions tested. Additionally, they typically exhibit energies or temperatures of activation that can be as much as ten times lower than those obtained in well-mixed, controlled systems that isolate and study the chemical delay. Here the latter system is modelled first, using classical analysis techniques. The result is then extended to the relatively straightforward fluid mechanic environment of a laminar counterflow burner to clarify how both chemistry and mixing can be included in a more general one-equation model. This new model is validated with ignition limit data for ethane or ethene with O{sub 2}/N{sub 2} either premixed or unmixed in the counterflow arrangement and liquid diesel fuel in a pool configuration. Since the overall mixing time in this burner is known a priori, the data can be manipulated to yield global chemical ignition delay activation temperatures for these fuels. As expected, the results are equivalent to those measured in shock tubes and combustion tunnels where reactants are premixed before ignition. (Author)

  12. The correlation theory of the chemical bond

    OpenAIRE

    Szalay, Szilárd; Barcza, Gergely; Szilvási, Tibor; Veis, Libor; Legeza, Örs

    2016-01-01

    The notion of chemical bond is a very useful concept in chemistry. It originated at the beginning of chemistry, it is expressive for the classically thinking mind, and the errors arising from the approximative nature of the concept can often be ignored. In the first half of the twentieth century, however, we learned that the proper description of the microworld is given by quantum mechanics. Quantum mechanics gives more accurate results for chemical systems than any preceding model, however, ...

  13. The correlation theory of the chemical bond

    CERN Document Server

    Szalay, Szilárd; Szilvási, Tibor; Veis, Libor; Legeza, Örs

    2016-01-01

    The notion of chemical bond is a very useful concept in chemistry. It originated at the beginning of chemistry, it is expressive for the classically thinking mind, and the errors arising from the approximative nature of the concept can often be ignored. In the first half of the twentieth century, however, we learned that the proper description of the microworld is given by quantum mechanics. Quantum mechanics gives more accurate results for chemical systems than any preceding model, however, it is very inexpressive for the classically thinking mind. The quantum mechanical description of the chemical bond is given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localized orbitals. However, in the latter case, multiorbital correlations were treated only in terms of two-orbital correlations, although the structure of multiorbital correlations is far richer; and, in the case of bonds established by more than two electrons, multiorbital correlations represent...

  14. Applying Adult Learning and Development Theories to Educational Practice

    Science.gov (United States)

    Baskas, Richard S.

    2011-01-01

    A study was conducted to determine the degree of correlation that adult learning theories and adult developmental theories have with educational practice. Two adult learning theories, Malcolm Knowles' phase theories and Daniel Levinson's developmental theories, were researched to determine their relevance to three components of a nontraditional…

  15. Andreev-Lifshitz Theory Applied to Normal Solids under Pressure

    Science.gov (United States)

    Sears, Matthew; Saslow, Wayne

    2011-03-01

    On letting the superfluid density go to zero, the Andreev-Lifshitz hydrodynamic theory of supersolids becomes applicable to an ordinary solid. Under applied pressure Pa , needed to produce solid He 3 and He 4 or to be of geophysical relevance, the system has both an elastic stress λik and an internal pressure P , with Pδik =Paδik +λik in equilibrium. P may be thought of as being due to a vacancy fluid. For Pa small compared to the bulk modulus, Maxwell relations give P ~Pa2 . The dynamical equations lead to three sets of propagating elastic modes (longitudinal and transverse sound) and two diffusive modes (one largely of entropy density and one largely of vacancy density -- or, more generally, defect density), all of which we study for non-zero Pa . The vacancy diffusion mode has diffusion constant DL ~Pa2 , and is diffusive because its associated internal pressure fluctuation P ' nearly cancels its lattice stress fluctuation λ 'ik . This mode permits the system to respond differently to transducers with different surface treatments. We specifically have in mind solid 4 He, which requires Pa ~ 25 bars to solidify; however, the results should apply to any solid under pressure. Supported by Department of Energy grant DE-FG02-06ER46278.

  16. Testing Turing’s theory of morphogenesis in chemical cells

    Science.gov (United States)

    Tompkins, Nathan; Li, Ning; Girabawe, Camille; Heymann, Michael; Ermentrout, G. Bard; Epstein, Irving R.; Fraden, Seth

    2014-01-01

    Alan Turing, in “The Chemical Basis of Morphogenesis” [Turing AM (1952) Philos Trans R Soc Lond 237(641):37–72], described how, in circular arrays of identical biological cells, diffusion can interact with chemical reactions to generate up to six periodic spatiotemporal chemical structures. Turing proposed that one of these structures, a stationary pattern with a chemically determined wavelength, is responsible for differentiation. We quantitatively test Turing’s ideas in a cellular chemical system consisting of an emulsion of aqueous droplets containing the Belousov–Zhabotinsky oscillatory chemical reactants, dispersed in oil, and demonstrate that reaction-diffusion processes lead to chemical differentiation, which drives physical morphogenesis in chemical cells. We observe five of the six structures predicted by Turing. In 2D hexagonal arrays, a seventh structure emerges, incompatible with Turing’s original model, which we explain by modifying the theory to include heterogeneity. PMID:24616508

  17. Closing in on chemical bonds by opening up relativity theory.

    Science.gov (United States)

    Whitney, Cynthia K

    2008-03-01

    This paper develops a connection between the phenomenology of chemical bonding and the theory of relativity. Empirical correlations between electron numbers in atoms and chemical bond stabilities in molecules are first reviewed and extended. Quantitative chemical bond strengths are then related to ionization potentials in elements. Striking patterns in ionization potentials are revealed when the data are viewed in an element-independent way, where element-specific details are removed via an appropriate scaling law. The scale factor involved is not explained by quantum mechanics; it is revealed only when one goes back further, to the development of Einstein's special relativity theory. PMID:19325749

  18. Sensitivity theory applied to a transient thermal-hydraulics problem

    Energy Technology Data Exchange (ETDEWEB)

    Weber, C.F.; Oblow, E.M.

    1979-10-01

    A new method for sensitivity analysis of transient nonlinear problems is developed and applied to a reactor thermal-hydraulics problem. The method resembles the differential sensitivity methods currently used in the linear problems of reactor physics, but it is applicable to nonlinear systems as well. The equations governing heat transfer and fluid flow in a fuel pin and surrounding coolant are given and used to derive a second set of equations (commonly known as the adjoint equations) used in the sensitivity analysis. Both systems contain one second-order parabolic and one first-order hyperbolic partial differential equation. Difference equations are derived to approximate both systems and the convergence properties of these discrete systems are evaluated, yielding a useful analysis of the numerical solution. The solution functions are used to derive sensitivity coefficients for any desired integral response. These sensitivity coefficients are used in a first-order perturbation theory to predict changes in a response resulting from changes in parameter values. The results of a test problem are shown, verifying that this procedure is indeed useful for a wide variety of sensitivity calculations.

  19. Chemical Product Design: A new challenge of applied thermodynamics

    DEFF Research Database (Denmark)

    Abildskov, Jens; Kontogeorgis, Georgios

    2004-01-01

    Chemical products involving specialty chemicals and microstructured materials are often multicomponent systems. A number of five to 20 molecules is not unusual, comprising a range of different chemical compounds e.g. polymers, surfactants, solid particles and water. Milk is an example of such a p......Chemical products involving specialty chemicals and microstructured materials are often multicomponent systems. A number of five to 20 molecules is not unusual, comprising a range of different chemical compounds e.g. polymers, surfactants, solid particles and water. Milk is an example...... of such a product involving both solid-liquid phases and (non-equilibrium) metastable states. Thus, many of these products are colloidal systems of different types, e.g. liquid-liquid emulsions, suspensions, powders, solid and liquid dispersions, aerosols and sprays. The physical chemistry (thermodynamics...

  20. Why the binding theory doesn’t apply at LF

    OpenAIRE

    Hicks, Glyn

    2008-01-01

    This article argues that the relegation of the binding theory to the C-I interface (LF) is theoretically undesirable and empirically unwarranted. Recent Minimalist research has sought to eliminate the binding theory from UG by reducing its conditions to narrow-syntactic operations (Hornstein 2000, 2006; Reuland 2001, 2006; Kayne 2002; Zwart 2002, 2006; Hicks 2006). This approach remains controversial since the canonical Minimalist binding theory (Chomsky 1993; Chomsky and Lasnik 1993) views t...

  1. The Chemical Technology Division at Argonne National Laboratory: Applying chemical innovation to environmental problems

    International Nuclear Information System (INIS)

    The Chemical Technology Division is one of the largest technical divisions at Argonne National Laboratory, a leading center for research and development related to energy and environmental issues. Since its inception in 1948, the Division has pioneered in developing separations processes for the nuclear industry. The current scope of activities includes R ampersand D on methods for disposing of radioactive and hazardous wastes and on energy conversion processes with improved efficiencies, lower costs, and reduced environmental impact. Many of the technologies developed by CMT can be applied to solve manufacturing as well as environmental problems of industry

  2. Johnson-Kendall-Roberts theory applied to living cells

    CERN Document Server

    Chu, Y S; Thiery, J P; Pérez, E; Pincet, F; Chu, Yeh-Shiu; Dufour, Sylvie; Thiery, Jean Paul; Perez, Eric; Pincet, Frédéric

    2005-01-01

    Johnson-Kendall-Roberts (JKR) theory is an accurate model for strong adhesion energies of soft slightly deformable material. Little is known about the validity of this theory on complex systems such as living cells. We have addressed this problem using a depletion controlled cell adhesion and measured the force necessary to separate the cells with a micropipette technique. We show that the cytoskeleton can provide the cells with a 3D structure that is sufficiently elastic and has a sufficiently low deformability for JKR theory to be valid. When the cytoskeleton is disrupted, JKR theory is no longer applicable.

  3. Applying RESRAD-CHEM for chemical risk assessment

    International Nuclear Information System (INIS)

    RESRAD-CHEM is a multiple pathway analysis computer code to evaluate chemically contaminated sites; it was developed at Argonne National Laboratory for the US Department of Energy. The code is designed to predict human health risks from exposure to hazardous chemicals and to derive cleanup criteria for chemically contaminated soils. It consists of environmental fate and transport models and is capable of predicting chemical concentrations over time in different environmental media. The methodology used in RESRAD-CHEM for exposure assessment and risk characterization follows the US Environmental Protection Agency's guidance on Human Health Evaluation for Superfund. A user-friendly interface is incorporated for entering data, operating the code, and displaying results. RESRAD-CHEM is easy to use and is a powerful tool to assess chemical risk from environmental exposure

  4. Applying Diffusion of Innovation Theory to Intervention Development

    Science.gov (United States)

    Dearing, James W.

    2009-01-01

    Few social science theories have a history of conceptual and empirical study as long as does the diffusion of innovations. The robustness of this theory derives from the many disciplines and fields of study in which diffusion has been studied, from the international richness of these studies, and from the variety of new ideas, practices, programs,…

  5. Applying Learning Theories and Instructional Design Models for Effective Instruction

    Science.gov (United States)

    Khalil, Mohammed K.; Elkhider, Ihsan A.

    2016-01-01

    Faculty members in higher education are involved in many instructional design activities without formal training in learning theories and the science of instruction. Learning theories provide the foundation for the selection of instructional strategies and allow for reliable prediction of their effectiveness. To achieve effective learning…

  6. Attitude theory applied to in-store and online shopping

    NARCIS (Netherlands)

    Dijst, M.J.; Farag, S.; Schwanen, T.

    2005-01-01

    In this study, we investigated whether our understanding of adoption of e-shopping and instore shopping could be advanced through the application of attitude theory. A shortcoming of the analytical frameworks and models featured in attitude theory is that they do not address the issue of what causes

  7. Applying Distributed Learning Theory in Online Business Communication Courses.

    Science.gov (United States)

    Walker, Kristin

    2003-01-01

    Focuses on the critical use of technology in online formats that entail relatively new teaching media. Argues that distributed learning theory is valuable for teachers of online business communication courses for several reasons. Discusses the application of distributed learning theory to the teaching of business communication online. (SG)

  8. Learning Theories Applied to the Teaching of Business Communication.

    Science.gov (United States)

    Hart, Maxine Barton

    1980-01-01

    Reviews major learning theories that can be followed by business communication instructors, including those by David Ausubel, Albert Bandura, Kurt Lewin, Edward Thorndike, B.F. Skinner, and Robert Gagne. (LRA)

  9. Applying learning theories and instructional design models for effective instruction.

    Science.gov (United States)

    Khalil, Mohammed K; Elkhider, Ihsan A

    2016-06-01

    Faculty members in higher education are involved in many instructional design activities without formal training in learning theories and the science of instruction. Learning theories provide the foundation for the selection of instructional strategies and allow for reliable prediction of their effectiveness. To achieve effective learning outcomes, the science of instruction and instructional design models are used to guide the development of instructional design strategies that elicit appropriate cognitive processes. Here, the major learning theories are discussed and selected examples of instructional design models are explained. The main objective of this article is to present the science of learning and instruction as theoretical evidence for the design and delivery of instructional materials. In addition, this article provides a practical framework for implementing those theories in the classroom and laboratory. PMID:27068989

  10. Metaphor in Emily Dickinson's poems applying on Cognitive linguistics Theory

    Institute of Scientific and Technical Information of China (English)

    谢贝妮; 祁静卫

    2010-01-01

    Metaphor is an important device of the poetic imagination.Poets usually use metaphor to express their thoughts.Cognitive linguistics Johnson's conceptual metaphor theory.This paper takes Emily Dickinson's several poems as examples,including:I Could Not Stop for Death,I took one Draught of life,Twas warm at first like us,and analysis the metaphor about love and death in Emily's work,with conceptual metaphor theory.

  11. Decision theory applied to image quality control in radiology

    OpenAIRE

    Arantes Paula R; Caous Cristofer A; Lessa Patrícia S; Amaro Edson; de Souza Fernando

    2008-01-01

    Abstract Background The present work aims at the application of the decision theory to radiological image quality control (QC) in diagnostic routine. The main problem addressed in the framework of decision theory is to accept or reject a film lot of a radiology service. The probability of each decision of a determined set of variables was obtained from the selected films. Methods Based on a radiology service routine a decision probability function was determined for each considered group of c...

  12. Attitude theory applied to in-store and online shopping

    OpenAIRE

    Dijst, M.J.; Farag, S.; Schwanen, T.

    2005-01-01

    In this study, we investigated whether our understanding of adoption of e-shopping and instore shopping could be advanced through the application of attitude theory. A shortcoming of the analytical frameworks and models featured in attitude theory is that they do not address the issue of what causes the variation in psychological constructs such as perceived behavioural control. A simplified version of the Extended Model of Goal-directed Behaviour (EMGB) (Perugini & Conner, 2000) was therefor...

  13. Closing in on Chemical Bonds by Opening up Relativity Theory

    Directory of Open Access Journals (Sweden)

    Cynthia Kolb Whitney

    2008-03-01

    Full Text Available This paper develops a connection between the phenomenology of chemical bonding and the theory of relativity. Empirical correlations between electron numbers in atoms and chemical bond stabilities in molecules are first reviewed and extended. Quantitative chemical bond strengths are then related to ionization potentials in elements. Striking patterns in ionization potentials are revealed when the data are viewed in an element-independent way, where element-specific details are removed via an appropriate scaling law. The scale factor involved is not explained by quantum mechanics; it is revealed only when one goes back further, to the development of Einstein’s special relativity theory.

  14. Applying the learning theories to medical education: A commentary

    Directory of Open Access Journals (Sweden)

    Sivalingam Nalliah

    2014-01-01

    Full Text Available Medical education of today continues to evolve to meet the challenges of the stakeholders. Medical professionals today are expected to play multiple roles besides being experts. Thus, the curriculum has to be developed in a manner that facilitates learners to achieve the intended goal of becoming a medical professional with multiple competencies. The understanding of learning theories will be helpful in designing and delivering the curriculum to meet the demands of producing a medical professional who would meet the CanMEDS model. This commentary explores and reflects on the learning theories of behaviorism, cognitivism and constructivism as they have evolved over time and the application of these learning theories in medical education, particularly in the context of medical education in Malaysia. The authors are convinced that these three theories are not mutually exclusive but should be operationalized contextually and throughout the different stages of learning in the MBBS curriculum. Understanding these theories and their application will enhance the learning experience of students.

  15. Mesoscopic Kinetic Basis of Macroscopic Chemical Thermodynamics: A Mathematical Theory

    CERN Document Server

    Ge, Hao

    2016-01-01

    From a mathematical model that describes a complex chemical kinetic system of $N$ species and $M$ elementrary reactions in a rapidly stirred vessel of size $V$ as a Markov process, we show that a macroscopic chemical thermodynamics emerges as $V\\rightarrow\\infty$. The theory is applicable to linear and nonlinear reactions, closed systems reaching chemical equilibrium, or open, driven systems approaching to nonequilibrium steady states. A generalized mesoscopic free energy gives rise to a macroscopic chemical energy function $\\varphi^{ss}(\\vx)$ where $\\vx=(x_1,\\cdots,x_N)$ are the concentrations of the $N$ chemical species. The macroscopic chemical dynamics $\\vx(t)$ satisfies two emergent laws: (1) $(\\rd/\\rd t)\\varphi^{ss}[\\vx(t)]\\le 0$, and (2)$(\\rd/\\rd t)\\varphi^{ss}[\\vx(t)]=\\text{cmf}(\\vx)-\\sigma(\\vx)$ where entropy production rate $\\sigma\\ge 0$ represents the sink for the chemical energy, and chemical motive force $\\text{cmf}\\ge 0$ is non-zero if the system is driven under a sustained nonequilibrium chemos...

  16. Theory of nanoscale friction on chemically modified graphene

    Science.gov (United States)

    Ko, Jae-Hyeon; Kim, Yong-Hyun

    2013-03-01

    Recently, it is known from FFM experiments that friction force on graphene is significantly increased by chemical modification such as hydrogenation, oxidization, and fluorination, whereas adhesion properties are altered marginally. A novel nanotribological theory on two-dimensional materials is proposed on the basis of experimental results and first-principles density-functional theory (DFT) calculations. The proposed theory indicates that the total lateral stiffness that is the proportional constant of friction force is mostly associated with the out-of-plane bending stiffness of two-dimensional materials. This contrasts to the case of three-dimensional materials, in which the shear strength of materials determines nanoscale friction. We will discuss details of DFT calculations and how to generalize the current theory to three dimensional materials.

  17. Marketing Theory Applied to Price Discrimination in Journals.

    Science.gov (United States)

    Talaga, James; Haley, Jean Walstrom

    1991-01-01

    Discussion of discriminatory pricing by journal publishers and its effects on libraries focuses on six prerequisites for successful discriminatory pricing that are based on marketing theory. Strategies to eliminate some of these prerequisites--and therefore eliminate discriminatory pricing--are suggested, including the need to change the attitudes…

  18. Influencing Organizations to Promote Health: Applying Stakeholder Theory

    Science.gov (United States)

    Kok, Gerjo; Gurabardhi, Zamira; Gottlieb, Nell H.; Zijlstra, Fred R. H.

    2015-01-01

    Stakeholder theory may help health promoters to make changes at the organizational and policy level to promote health. A stakeholder is any individual, group, or organization that can influence an organization. The organization that is the focus for influence attempts is called the focal organization. The more salient a stakeholder is and the more…

  19. Intelligent mathematics II applied mathematics and approximation theory

    CERN Document Server

    Duman, Oktay

    2016-01-01

    This special volume is a collection of outstanding more applied articles presented in AMAT 2015 held in Ankara, May 28-31, 2015, at TOBB Economics and Technology University. The collection is suitable for Applied and Computational Mathematics and Engineering practitioners, also for related graduate students and researchers. Furthermore it will be a useful resource for all science and engineering libraries. This book includes 29 self-contained and well-edited chapters that can be among others useful for seminars in applied and computational mathematics, as well as in engineering.

  20. Applying Humanistic Learning Theory: The "Art" of Coaching

    Science.gov (United States)

    Connolly, Graeme J.

    2016-01-01

    The purpose of this article is to apply specific principles of psychology to the coaching process. More specifically, it is about becoming a productive and effective coach, who positively affects the athletic careers and lives of young people.

  1. The Theory of Neural Cognition Applied to Robotics

    OpenAIRE

    Claude F. Touzet

    2015-01-01

    The Theory of neural Cognition (TnC) states that the brain does not process information, it only represents information (i.e., it is 'only' a memory). The TnC explains how a memory can become an actor pursuing various goals, and proposes explanations concerning the implementation of a large variety of cognitive abilities, such as attention, memory, language, planning, intelligence, emotions, motivation, pleasure, consciousness and personality. The explanatory power of this new framework exten...

  2. Applying the learning theories to medical education: A commentary

    OpenAIRE

    Sivalingam Nalliah; Nazimah Idris

    2014-01-01

    Medical education of today continues to evolve to meet the challenges of the stakeholders. Medical professionals today are expected to play multiple roles besides being experts. Thus, the curriculum has to be developed in a manner that facilitates learners to achieve the intended goal of becoming a medical professional with multiple competencies. The understanding of learning theories will be helpful in designing and delivering the curriculum to meet the demands of ...

  3. The Potential of Facet Theory for Applied Social Psychology

    OpenAIRE

    Canter, David V.

    1996-01-01

    In order to illustrate a relatively new approach to research methods and data analysis, most commonly referred to as facet theory (Gratch, 1973), the present paper describes three examples of the approach in use. The range of data types and variety of modes of analysis which can be accommodated by this approach are exemplified, starting with a simple example dealing with energy conservation in universities, then moving on to examine differences between prisoners and staff in ...

  4. Artificial Intelligence and Systems Theory: Applied to Cooperative Robots

    OpenAIRE

    Lima, Pedro U.; Custodio, Luis M. M.

    2004-01-01

    This paper describes an approach to the design of a population of cooperative robots based on concepts borrowed from Systems Theory and Artificial Intelligence. The research has been developed under the SocRob project, carried out by the Intelligent Systems Laboratory at the Institute for Systems and Robotics - Instituto Superior T?cnico (ISR/IST) in Lisbon. The acronym of the project stands both for "Society of Robots" and "Soccer Robots", the case study where we are test...

  5. Active Polyhedron: Surface Evolution Theory Applied to Deformable Meshes

    OpenAIRE

    Slabaugh, G. G.; Unal, G.B.

    2005-01-01

    This paper presents a novel 3D deformable surface that we call an active polyhedron. Rooted in surface evolution theory, an active polyhedron is a polyhedral surface whose vertices deform to minimize a regional and/or boundarybased energy functional. Unlike continuous active surface models, the vertex motion of an active polyhedron is computed by integrating speed terms over polygonal faces of the surface. The resulting ordinary differential equations (ODEs) provide improved robustness to noi...

  6. Control theory and splines, applied to signature storage

    Science.gov (United States)

    Enqvist, Per

    1994-01-01

    In this report the problem we are going to study is the interpolation of a set of points in the plane with the use of control theory. We will discover how different systems generate different kinds of splines, cubic and exponential, and investigate the effect that the different systems have on the tracking problems. Actually we will see that the important parameters will be the two eigenvalues of the control matrix.

  7. 3rd International Conference on Applied Mathematics and Approximation Theory

    CERN Document Server

    Duman, Oktay

    2016-01-01

    This special volume is a collection of outstanding theoretical articles presented at the conference AMAT 2015, held in Ankara, Turkey from May 28-31, 2015, at TOBB University of Economics and Technology. The collection is suitable for a range of applications: from researchers and practitioners of applied and computational mathematics, to students in graduate-level seminars. Furthermore it will be a useful resource for all science libraries. This book includes 27 self-contained and expertly-refereed chapters that provide numerous insights into the latest developments at the intersection of applied and computational mathematics, engineering, and statistics.

  8. Applying Organizational Commitment and Human Capital Theories to Emigration Research

    Science.gov (United States)

    Verkhohlyad, Olga; McLean, Gary N.

    2012-01-01

    Purpose: This study aims to bring some additional insight into the issue of emigration by establishing a relationship between emigration and psychic return of citizens to their human capital investment in the country. Design/methodology/approach: The article adopts a quantitative research strategy. It applies organizational commitment and human…

  9. Behavioral Theory in the Context of Applied Cancer Screening Research

    Science.gov (United States)

    Zapka, Jane; Cranos, Caroline

    2009-01-01

    The U.S. health care system is challenged to provide effective, equitable, and efficient care for its citizens. The past decades have witnessed profound concern about the quality of care Americans receive, the equality of care across racial ethnic communities, and the escalating costs of private and public coverage. These concerns apply to the…

  10. Stakeholder Theory As an Ethical Approach to Effective Management: applying the theory to multiple contexts

    OpenAIRE

    JEFFREY S. HARRISON; R. Edward Freeman; Mônica Cavalcanti Sá de Abreu

    2015-01-01

    Objective – This article provides a brief overview of stakeholder theory, clears up some widely held misconceptions, explains the importance of examining stakeholder theory from a variety of international perspectives and how this type of research will advance management theory, and introduces the other articles in the special issue. Design/methodology/approach – Some of the foundational ideas of stakeholder theory are discussed, leading to arguments about the importance of the theory ...

  11. Deformation theory applied to quantization and group representations

    International Nuclear Information System (INIS)

    We are concerned with deformations of the algebraic composition laws (pointwise product, i.e. associative algebra, or Poisson bracket, i.e. Lie algebra) of the observables of classical physics (functions or distributions on phase space). We show how such deformations (with parameter h/2π) permit an autonomous development of quantum theories on the same observables, a kind of algebraic geometric quantization without need for Hilbert space operators (nor for polarizations or half-forms): quantization is a deformation of the composition law of the classical observables, not a drastic change in their nature. Moreover, under some conditions, the formalism so obtained is unique and stable. (orig./HSI)

  12. Chemical characterization of agricultural supplies applied to organic tomato cultivation

    International Nuclear Information System (INIS)

    The agricultural supplies used in the organic system to control pests and diseases as well as to fertilize soil are claimed to be beneficial to plants and innocuous to human health and to the environment. The chemical composition of six agricultural supplies commonly used in the organic tomato culture, was evaluated by instrumental neutron activation analysis (INAA). Results were compared to the maximum limits established by the Environment Control Agency of the S?o Paulo State (CETESB) and the Guidelines for Organic Quality Standard of Instituto Biodinamico (IBD). Concentrations above reference values were found for Co, Cr and Zn in compost, Cr and Zn in cattle manure and Zn in rice bran. (author)

  13. Enhanced Thomson scattering theory applied to eight experiments

    International Nuclear Information System (INIS)

    The onset of an instability, such as the 2ω/sub p/ at the n/sub c//4 surface, usually leads to wave breaking and the emission of hot electron pulses which can profoundly influence instability thresholds and scattering behavior elsewhere in the plasma. In particular, enhanced Thomson scattering (via the plasma line) can occur, and this has been used to explain the observation of the SRS instability well below the theoretical threshold. A simple model of the hot electron pulses based on measured values of the hot and cold electron temperatures, T/sub h/ and T/sub c/, has yielded good agreement with experimental observation of the Raman spectral frequency bands. The agreement has continued, even for experiments which are clearly above the SRS threshold, with the enhanced noise likely acting as a ''seed'' for the SRS growth. We will show details of the successful comparison of this theory with six experiments carried out on SHIVA, ARGUS, NOVETTE(2), and GDL(2), and also with an upscattering feature seen at Garching. In addition, a recent experiment using 6 beams of OMEGA (at 0.35μ) will be discussed, and compared with the theory. The report is comprised of viewgraphs of the talks

  14. Behavioral Theory in the Context of Applied Cancer Screening Research

    OpenAIRE

    Zapka, Jane; Cranos, Caroline

    2009-01-01

    The U.S. health care system is indeed challenged to provide effective, equitable, and efficient care for its citizens (Aday, Begley, Lairson, & Balkrishnan, 2004). The past decades have witnessed profound concern about the quality of care Americans receive, the equality of care across racial ethnic communities, and the escalating costs of private and public coverage. These concerns apply to the cancer care continuum, including screening. This commentary reflects on the methods, findings, and ...

  15. Geometrodynamical Fluid Theory Applied to Dynamo Flows in Planetary Interiors

    Science.gov (United States)

    Lewis, Kayla; Miramontes, Diego; Scofield, Dillon

    2015-11-01

    Due to their reliance on a Newtonian viscous stress model, the traditional Navier-Stokes equations are of parabolic type; this in turn leads to acausal behavior of solutions to these equations, e.g., a localized disturbance at any point instantaneously affects the solution arbitrarily far away. Geometrodynamical fluid theory (GFT) avoids this problem through a relativistically covariant formulation of the flow equations. Using GFT, we derive the magnetohydrodynamic equations describing the balance of energy-momentum appropriate for dynamo flows in planetary interiors. These equations include interactions between magnetic and fluid vortex fields. We derive scaling laws from these equations and compare them with scaling laws derived from the traditional approach. Finally, we discuss implications of these scalings for flows in planetary dynamos.

  16. Chemical analysis applied to the radiation sterilization of solid ketoprofen

    Science.gov (United States)

    Colak, S.; Maquille, A.; Tilquin, B.

    2006-01-01

    The aim of this work is to investigate the feasibility of radiation sterilization of ketoprofen from a chemical point of view. Although irradiated ketoprofen has already been studied in the literature [Katusin-Razem et al., Radiat. Phys. Chem. 73 111-116 (2005)], new results, on the basis of electron spin resonance (ESR) measurements and the use of hyphenated techniques (GC-MS and LC-MS), are obtained. The ESR spectra of irradiated ketoprofen consists of four unresolved resonance peaks and the mean G-value of ketoprofen is found to be 4 +/- 0.9 nmoles/J, which is very small. HPLC-UV analyses indicate that no significant loss of ketoprofen is detected after irradiation. LC-MS-MS analyses show that the structures of the non-volatile final products are similar to ketoprofen. Benzaldehyde is detected in the irradiated samples after dynamic-extraction GC-MS. The analyses show that ketoprofen is radioresistant and therefore might be radiosterilized.

  17. Chemical Graph Theory and the Sherlock Holmes Principle

    Directory of Open Access Journals (Sweden)

    Alexandru T. Balaban

    2013-07-01

    Full Text Available The development of chemical applications of graph theory is reviewed from a personal perspective. Graph-theoretical methods for finding all graphs fulfilling certain mathematical conditions followed by eliminating chemically impossible solutions are equivalent to the ‘Sherlock Holmes principle’. For molecular graphs, this is illustrated by monocyclic aromatic systems and by valence isomers of annulenes. Using dualist graphs for benzenoids and diamond hydrocarbons it was possible to develop simple encoding systems that allowed convenient enumerations of isomers. Starting with the invention of reaction graphs in 1966 that included the Petersen graph which is also the 5-cage (the smallest graph with girth 5 two gaps were filled by discovering the first 10-cage and the unique 11-cage, showing how chemical clues can lead to interesting mathematical developments. Graphs of a third type are represented by synthon graphs that are helping chemical synthesis. Connections between chemical structure and molecular properties allow the design of biologically active substances on the basis of quantitative structure-activity relationships (QSARs. Some of the simplest tools for QSAR are topological indices and they are briefly discussed.

  18. One-Group Perturbation Theory Applied to Measurements with Void

    International Nuclear Information System (INIS)

    Formulas suitable for evaluating progressive as well as single rod substitution measurements are derived by means of one-group perturbation theory. The diffusion coefficient may depend on direction and position. By using the buckling concept one can derive expressions which are quite simple and the perturbed flux can be taken into account in a comparatively simple way. By using an unconventional definition of cells a transition region is introduced quite logically. Experiments with voids around metal rods, diam. 3.05 cm, have been analysed. The agreement between extrapolated and directly measured buckling values is excellent, the buckling difference between lattices with water-filled and voided shrouds being 0. 263 ± 0.015/m2 and 0.267 ± 0.005/m2 resp. From single-rod experiments differences between diffusion coefficients are determined to δDr/D = 0.083 ± 0.004 and δDz/D = 0.120 ± 0.018. With air-filled shrouds there is consequently anisotropy in the neutron diffusion and we have (Dz/Dr)air = 1.034 ± 0.020

  19. Artificial Intelligence and Systems Theory: Applied to Cooperative Robots

    Directory of Open Access Journals (Sweden)

    Pedro U. Lima

    2008-11-01

    Full Text Available This paper describes an approach to the design of a population of cooperative robots based on concepts borrowed from Systems Theory and Artificial Intelligence. The research has been developed under the SocRob project, carried out by the Intelligent Systems Laboratory at the Institute for Systems and Robotics - Instituto Superior T?cnico (ISR/IST in Lisbon. The acronym of the project stands both for "Society of Robots" and "Soccer Robots", the case study where we are testing our population of robots. Designing soccer robots is a very challenging problem, where the robots must act not only to shoot a ball towards the goal, but also to detect and avoid static (walls, stopped robots and dynamic (moving robots obstacles. Furthermore, they must cooperate to defeat an opposing team. Our past and current research in soccer robotics includes cooperative sensor fusion for world modeling, object recognition and tracking, robot navigation, multi-robot distributed task planning and coordination, including cooperative reinforcement learning in cooperative and adversarial environments, and behavior-based architectures for real time task execution of cooperating robot teams.

  20. Evaluation of Slow Release Fertilizer Applying Chemical and Spectroscopic methods

    International Nuclear Information System (INIS)

    Controlled-release fertilizer offers a number of advantages in relation to crop production in newly reclaimed soils. Butadiene styrene latex emulsion is one of the promising polymer for different purposes. In this work, laboratory evaluation of butadiene styrene latex emulsion 24/76 polymer loaded with a mixed fertilizer was carried out. Macro nutrients (N, P and K) and micro-nutrients(Zn, Fe, and Cu) were extracted by basic extract from the polymer fertilizer mixtures. Micro-sampling technique was investigated and applied to measure Zn, Fe, and Cu using flame atomic absorption spectrometry in order to overcome the nebulization difficulties due to high salt content samples. The cumulative releases of macro and micro-nutrients have been assessed. From the obtained results, it is clear that the release depends on both nutrients and polymer concentration in the mixture. Macro-nutrients are released more efficient than micro-nutrients of total added. Therefore it can be used for minimizing micro-nutrients hazard in soils

  1. Theory for Diffusion-Limited Oscillating Chemical Reactions

    OpenAIRE

    Bussemaker, H. J.; Brito López, Ricardo

    1996-01-01

    A kinetic description of lattice-gas automaton models for reaction-diffusion systems is presented. It provides corrections to the mean-field rate equations in the diffusion-limited regime. When applied to the two-species Maginu model, the theory gives an excellent quantitative prediction of the effect of slow diffusion on the periodic oscillations of the average concentrations in a spatially homogeneous state.

  2. Robust Bayesian decision theory applied to optimal dosage.

    Science.gov (United States)

    Abraham, Christophe; Daurès, Jean-Pierre

    2004-04-15

    We give a model for constructing an utility function u(theta,d) in a dose prescription problem. theta and d denote respectively the patient state of health and the dose. The construction of u is based on the conditional probabilities of several variables. These probabilities are described by logistic models. Obviously, u is only an approximation of the true utility function and that is why we investigate the sensitivity of the final decision with respect to the utility function. We construct a class of utility functions from u and approximate the set of all Bayes actions associated to that class. Then, we measure the sensitivity as the greatest difference between the expected utilities of two Bayes actions. Finally, we apply these results to weighing up a chemotherapy treatment of lung cancer. This application emphasizes the importance of measuring robustness through the utility of decisions rather than the decisions themselves. PMID:15057878

  3. Applying Theory-Driven Approaches to Understanding and Modifying Clinicians' Behavior: What Do We Know?

    OpenAIRE

    Perkins, Matthew B.; Peter S Jensen; JACCARD, James; Gollwitzer, Peter M.; Oettingen, Gabriele; Pappadopulos, Elizabeth; Hoagwood, Kimberly E.

    2007-01-01

    OBJECTIVE: Despite major recent research advances, large gaps exist between accepted mental health knowledge and clinicians' real-world practices. Although hundreds of studies have successfully utilized basic behavioral science theories to understand, predict, and change patients' health behaviors, the extent to which these theories most notably the theory of reasoned action (TRA) and its extension, the theory of planned behavior (TPB) have been applied to understand and change clinician beha...

  4. Chemical reaction network approaches to Biochemical Systems Theory.

    Science.gov (United States)

    Arceo, Carlene Perpetua P; Jose, Editha C; Marin-Sanguino, Alberto; Mendoza, Eduardo R

    2015-11-01

    This paper provides a framework to represent a Biochemical Systems Theory (BST) model (in either GMA or S-system form) as a chemical reaction network with power law kinetics. Using this representation, some basic properties and the application of recent results of Chemical Reaction Network Theory regarding steady states of such systems are shown. In particular, Injectivity Theory, including network concordance [36] and the Jacobian Determinant Criterion [43], a "Lifting Theorem" for steady states [26] and the comprehensive results of Müller and Regensburger [31] on complex balanced equilibria are discussed. A partial extension of a recent Emulation Theorem of Cardelli for mass action systems [3] is derived for a subclass of power law kinetic systems. However, it is also shown that the GMA and S-system models of human purine metabolism [10] do not display the reactant-determined kinetics assumed by Müller and Regensburger and hence only a subset of BST models can be handled with their approach. Moreover, since the reaction networks underlying many BST models are not weakly reversible, results for non-complex balanced equilibria are also needed. PMID:26363083

  5. Testing Turing's Theory of Morphogenesis in Chemical Cells

    Science.gov (United States)

    Tompkins, Nathan; Li, Ning; Girabawe, Camille; Heymann, Michael; Ermentrout, G. Bard; Epstein, Irving; Fraden, Seth

    2015-03-01

    Alan Turing's 1952 paper ``The Chemical Basis of Morphogenesis'' described how reaction-diffusion dynamics could create six spatiotemporal patterns including a stationary pattern that could lead to physical morphogenesis (which now bears his name). This stationary ``Turing pattern'' has been observed in continuous media of various chemical systems but never in diffusively coupled discrete reactors as Turing theorized. We have created a system of microfluidically produced chemical compartments containing the Belousov-Zhabotinsky reaction that are designed to fulfill the assumptions of Turing's theoretical system. This system demonstrates all six spatiotemporal patterns that Turing predicted. In particular, we observe the stationary case that bears Turing's name where the cells create a pattern of oxidized and reduced states. As Turing predicted, this chemical heterogeneity gives rise to physical heterogeneity by driving an osmotic flow, swelling the reduced cells and shrinking the oxidized cells. In addition to the six patterns and physical morphogenesis predicted by Turing we observe a seventh pattern of mixed stationary/oscillatory states that is not predicted by Turing. This seventh pattern requires modifying Turing's theory to include slight heterogeneity to match experiments.

  6. Activity Theory applied to Global Software Engineering: Theoretical Foundations and Implications for Tool Builders

    DEFF Research Database (Denmark)

    Tell, Paolo; Ali Babar, Muhammad

    2012-01-01

    Although a plethora of tools are available for Global Software Engineering (GSE) teams, it is being realized increasingly that the most prevalent desktop metaphor underpinning the majority of tools have several inherent limitations. We have proposed that Activity-Based Computing (ABC) can be a...... applying activity theory to GSE. We analyze and explain the fundamental concepts of activity theory, and how they can be applied by using examples of software architecture design and evaluation processes. We describe the kind of data model and architectural support required for applying activity theory in...

  7. Learning Theories Applied to Teaching Technology: Constructivism versus Behavioral Theory for Instructing Multimedia Software Programs

    Science.gov (United States)

    Reed, Cajah S.

    2012-01-01

    This study sought to find evidence for a beneficial learning theory to teach computer software programs. Additionally, software was analyzed for each learning theory's applicability to resolve whether certain software requires a specific method of education. The results are meant to give educators more effective teaching tools, so students…

  8. Perspectives on the dental school learning environment: theory X, theory Y, and situational leadership applied to dental education.

    Science.gov (United States)

    Connor, Joseph P; Troendle, Karen

    2007-08-01

    This article applies two well-known management and leadership models-Theory X and Theory Y, and Situational Leadership-to dental education. Theory X and Theory Y explain how assumptions may shape the behaviors of dental educators and lead to the development of "cop" and "coach" teaching styles. The Situational Leadership Model helps the educator to identify the teaching behaviors that are appropriate in a given situation to assist students as they move from beginner to advanced status. Together, these models provide a conceptual reference to assist in the understanding of the behaviors of both students and faculty and remind us to apply discretion in the education of our students. The implications of these models for assessing and enhancing the educational environment in dental school are discussed. PMID:17687079

  9. Development of Gerontological Nursing Theory. Applying the Man-Living-Health Theory of Nursing.

    Science.gov (United States)

    Heine, Christine

    1991-01-01

    Describes Rosemary Rizzo Parse's Man-Living-Health theory that was used to describe how gerontological nursing knowledge could be developed through a nursing conceptual model that includes a defined practice and research methodology. (Author/JOW)

  10. Usage оf Capital Amount in Economical Situations While Applying Game Theory

    OpenAIRE

    K. A. Pazokitoroud

    2014-01-01

    Game theory is a branch of applied mathematics and its methods are used in social sciences, especially in economics, engineering, political science, computer technology and philosophy. Winning in a game follows not only theory of probability but it has its own special laws and principles, and while using them in the game every player tries to get closer to victory. In the current classification of the game theory there is no group that considers the number or value of the capital involved in ...

  11. Applied Systemic Theory and Educational Psychology: Can the Twain Ever Meet?

    Science.gov (United States)

    Pellegrini, Dario W.

    2009-01-01

    This article reflects on the potential benefits of applying systemic theory to the work of educational psychologists (EPs). It reviews developments in systemic thinking over time, and discusses the differences between more directive "first order" versus collaborative "second order" approaches. It considers systemic theories and illustrates their…

  12. How Settings Change People: Applying Behavior Setting Theory to Consumer-Run Organizations

    Science.gov (United States)

    Brown, Louis D.; Shepherd, Matthew D.; Wituk, Scott A.; Meissen, Greg

    2007-01-01

    Self-help initiatives stand as a classic context for organizational studies in community psychology. Behavior setting theory stands as a classic conception of organizations and the environment. This study explores both, applying behavior setting theory to consumer-run organizations (CROs). Analysis of multiple data sets from all CROs in Kansas…

  13. An Analysis of Oppositional Culture Theory Applied to One Suburban Midwestern High School

    Science.gov (United States)

    Blackard, Tricia; Puchner, Laurel; Reeves, Alison

    2014-01-01

    This study explored whether and to what extent Ogbu and Fordham's Oppositional Culture Theory applied to African American high school students at one Midwestern suburban high school. Based on multiple interviews with six African American students, the study found support for some aspects of the theory but not for others.

  14. Masculinity Theory in Applied Research with Men and Boys with Intellectual Disability

    Science.gov (United States)

    Wilson, Nathan John; Shuttleworth, Russell; Stancliffe, Roger; Parmenter, Trevor

    2012-01-01

    Researchers in intellectual disability have had limited theoretical engagement with mainstream theories of masculinity. In this article, the authors consider what mainstream theories of masculinity may offer to applied research on, and hence to therapeutic interventions with, men and boys with intellectual disability. An example from one research…

  15. Verification and Invalidation of the Theory of Symplectic Manifold with Contact Degeneracies as Applied to the Classical Field Theory

    CERN Document Server

    Sokolov, Igor V

    2015-01-01

    A theory of Symplectic Manifold with Contact Degeneracies (SMCD) was developed in [Zot'ev,2007]. The symplectic geometry uses an anti-symmetric tensor (closed differential form) such as a field tensor used in the classical field theory. The SMCD theory studies degeneracies of such form. In [Zot'ev,2011] the SMCD theory was applied to study a front of an electromagnetic pulsed field propagating into a region with no field. Here, the result of [Zot'ev,2011] is compared with the problem solution obtained using the well-known method presented in Witham, G.B., Linear and nonlinear waves, 1974. It is shown that the SMCD theory prediction is not supported by the result obtained with the Witham method.

  16. NATO Advanced Research Workshop on The Theory of Chemical Reaction Dynamics

    CERN Document Server

    1986-01-01

    The calculation of cross sections and rate constants for chemical reactions in the gas phase has long been a major problem in theoretical chemistry. The need for reliable and applicable theories in this field is evident when one considers the significant recent advances that have been made in developing experimental techniques, such as lasers and molecular beams, to probe the microscopic details of chemical reactions. For example, it is now becoming possible to measure cross sections for chemical reactions state selected in the vibrational­ rotational states of both reactants and products. Furthermore, in areas such as atmospheric, combustion and interstellar chemistry, there is an urgent need for reliable reaction rate constant data over a range of temperatures, and this information is often difficult to obtain in experiments. The classical trajectory method can be applied routinely to simple reactions, but this approach neglects important quantum mechanical effects such as tunnelling and resonances. For al...

  17. Summaries of FY 1986 research in the Applied Plasma Physics Fusion Theory Program

    International Nuclear Information System (INIS)

    The Theory Program is charged with supporting the development of theories and models of plasmas for the fusion research effort. This work ranges from first-principles analysis of elementary plasma processes to empirical simulation of specific experiments. The Theory Program supports research by industrial contractors, US government laboratories, and universities. The university support also helps to fulfill the DOE mission of training scientists for the fusion program. The Theory Program is funded through the Fusion Theory Branch, Division of Applied Plasma Physics in the Office of Fusion Energy. The work is divided among 31 institutions, of which 19 are universities, five are industrial contractors, and seven are US government laboratories; see Table 1 for a complete list. The FY 1986 Theory Program budget was divided among theory types: toroidal, mirror, alternate concept, generic, and atomic. Device modeling is included among the other funding categories, and is not budgeted separately

  18. Chemical Applications of Graph Theory: Part II. Isomer Enumeration.

    Science.gov (United States)

    Hansen, Peter J.; Jurs, Peter C.

    1988-01-01

    Discusses the use of graph theory to aid in the depiction of organic molecular structures. Gives a historical perspective of graph theory and explains graph theory terminology with organic examples. Lists applications of graph theory to current research projects. (ML)

  19. Density versus chemical potential in holographic field theories

    CERN Document Server

    Nogueira, Fernando

    2011-01-01

    We study the relationship between charge density ({\\rho}) and chemical potential ({\\mu}) for an array of Lorentz invariant 3 + 1 dimensional holographic field theories with the minimal structure of a conserved charge. The systems considered include Dp-Dq probe brane constructions and probe and backreacted 'bottom-up' models with gauge and scalar fields. In all cases, at large density, the relationship is well modelled by a power law behaviour of the form {\\rho} $\\propto$ {\\mu}^{\\alpha}. A variety of powers {\\alpha} are found in the brane systems while in most of the bottom-up models {\\alpha} is determined by the underlying conformal symmetry. Further, it is demonstrated that basic thermodynamical and causality constraints demand {\\alpha} \\geq 1, a condition that was realized in each system considered.

  20. On the Nature of Applied Linguistics: Theory and Practice Relationships from a Critical Perspective

    Science.gov (United States)

    Sánchez, William

    2007-01-01

    This article explores the relationships between Applied Linguistics and other related disciplines concerning language use and language teaching issues. It seeks to trace the changes in the view of the relationship between theory and practice in Applied Linguistics, to explain the reason for those changes, and to discuss the implications for…

  1. Potential Performance Theory (PPT): A General Theory of Task Performance Applied to Morality

    Science.gov (United States)

    Trafimow, David; Rice, Stephen

    2008-01-01

    People can use a variety of different strategies to perform tasks and these strategies all have two characteristics in common. First, they can be evaluated in comparison with either an absolute or a relative standard. Second, they can be used at varying levels of consistency. In the present article, the authors develop a general theory of task…

  2. Applying critical chain buffer management theory in location-based management

    DEFF Research Database (Denmark)

    Büchmann-Slorup, Rolf

    2014-01-01

    Guidelines for prioritizing buffers on location-based management (LBM) projects are established through the use of critical chain theory (CCT). Buffer management theory in LBM has gained little attention from the research community. CCT builds on the assumption that each task is, either consciously...... prioritization in LBM that are based on critical chain buffer management theory....... the criticisms by CCT also apply to LBM projects, CCT is based on the critical path method, and the guidelines from CCT must be adapted to the criticality principle of LBM theory. Accordingly, the contribution to the body of knowledge of this article is guidelines of buffer placement and...

  3. 1998 Chemical Technology Division Annual Technical Report. Applying chemical innovation to environmental problems

    International Nuclear Information System (INIS)

    The Chemical Technology (CMT) Division is a diverse technical organization with principal emphases in environmental management and development of advanced energy sources. The Division conducts research and development in three general areas: (1) development of advanced power sources for stationary and transportation applications and for consumer electronics, (2) management of high-level and low-level nuclear wastes and hazardous wastes, and (3) electrometallurgical treatment of spent nuclear fuel. The Division also performs basic research in catalytic chemistry involving molecular energy resources, mechanisms of ion transport in lithium battery electrolytes, and the chemistry of technology-relevant materials. In addition, the Division operates the Analytical Chemistry Laboratory, which conducts research in analytical chemistry and provides analytical services for programs at Argonne National Laboratory (ANL) and other organizations. Technical highlights of the Division's activities during 1998 are presented

  4. Theory-Based Stakeholder Evaluation – applied. Competing Stakeholder Theories in the Quality Management of Primary Education

    DEFF Research Database (Denmark)

    Hansen, Morten Balle; Heilesen, J. B.

    In the broader context of evaluation design, this paper examines and compares pros and cons of a theory-based approach to evaluation (TBE) with the Theory-Based Stakeholder evaluation (TSE) model, introduced by Morten Balle Hansen and Evert Vedung (Hansen and Vedung 2010). While most approaches to...... reports, a municipal framework to monitor and evaluate the quality in compulsory education in Denmark (EVA 2011). The paper reanalyzes the qualitative and quantitative data of the evaluation study by applying the TSE-model. The purpose is to test and elaborate on the practical use of the TSE-model, as an...

  5. Quasi-chemical Theory for the Statistical Thermodynamics of the Hard Sphere Fluid

    OpenAIRE

    Pratt, Lawrence R.; LaViolette, Randall A.; Gomez, Maria A.; Gentile, Mary E.

    2001-01-01

    We develop a quasi-chemical theory for the study of packing thermodynamics in dense liquids. The situation of hard-core interactions is addressed by considering the binding of solvent molecules to a precisely defined `cavity' in order to assess the probability that the `cavity' is entirely evacuated. The primitive quasi-chemical approximation corresponds to a extension of the Poisson distribution used as a default model in an information theory approach. This primitive quasi-chemical theory i...

  6. On the Basis and Predicament of Applying Organizational Support Theory to Chinese Public Human Resource Management

    OpenAIRE

    Huali Wu

    2009-01-01

    Organizational Support Theory emphasizes on the concerns and attentions of organizations to employees. It can arouse employees’ a sense of obligation to help organizations to reach objectives, enhancing employees’ emotional commitments to organizations, and make employees dedicate to organizations willingly. At present, this theory has already been studied and applied to Chinese enterprises’ human resource development and management field. But seldom does it be referenced by the public manage...

  7. Applying Orem's theory to the long-term care of adolescent transplant recipients.

    Science.gov (United States)

    Norris, M K

    1991-02-01

    The nursing theory of Dorothea Orem is applied to the care of the adolescent transplant recipient in the long-term setting of outpatient services. The theory of self-care is used as a framework to organize and direct nursing services to this select population. The following article discusses the framework that significantly contributes to maximizing the potential and quality of life for each recipient and assures the quality and utility of professional nursing services. PMID:2003754

  8. Analysis of marine ecological compensation for environmental risk caused by chemical spill based on game theory

    Institute of Scientific and Technical Information of China (English)

    Zhang Jiwei; Yang Zhifeng; Huang Xinyu

    2009-01-01

    The problem of marine environmental risk is ultimately the result of game theory between the marine environmental managers and the enterprise of potential environmental risk.This paper analyzes the internal economic relationship that whether the "protection" policy is applied between the protection action of marine environmental managers and the chemical enterprise, The result shows that the key factor whether the enterprise adopt the "protection" policy or not is the amount of penalty and the government's cost of execution, and the compulsive ecological compensation is obligatory from the angle of stimulating the enterprise of canontcal action and adopting the "protection" policy.To build the ecological compensation mechanism based on the environmental risk will effectively improve the level of management in sea area and decrease the probability of chemical spill.

  9. A Theory of Decomposition of Complex Chemical Networks using the Hill Functions

    CERN Document Server

    Chikayama, Eisuke

    2014-01-01

    The design and synthesis of complex and large mimicked biochemical networks de novo is an unsolved problem in synthetic biology. To address this limitation without resorting to ad hoc computations and experiments, a predictive mathematical theory is required to reduce these complex chemical networks into natural physico-chemical expressions. Here we provide a mathematical theory that offers a physico-chemical expression for a large chemical network that is almost arbitrarily both nonlinear and complex. Unexpectedly, the theory demonstrates that such networks can be decomposed into reactions based solely on the Hill equation, a simple chemical logic gate. This theory, analogous to implemented electrical logic gates or functional algorithms in a computer, is proposed for implementing regulated sequences of functional chemical reactions, such as mimicked genes, transcriptional regulation, signal transduction, protein interaction, and metabolic networks, into an artificial designed chemical network.

  10. Applying Catastrophe Theory to an Information-Processing Model of Problem Solving in Science Education

    Science.gov (United States)

    Stamovlasis, Dimitrios; Tsaparlis, Georgios

    2012-01-01

    In this study, we test an information-processing model (IPM) of problem solving in science education, namely the working memory overload model, by applying catastrophe theory. Changes in students' achievement were modeled as discontinuities within a cusp catastrophe model, where working memory capacity was implemented as asymmetry and the degree…

  11. Crystal Field Theory and the Angular Overlap Model Applied to Hydrides of Main Group Elements.

    Science.gov (United States)

    Moore, E. A.

    1990-01-01

    Described is how crystal field theory and the angular overlap model can be applied to very simple molecules which can then be used to introduce such concepts as bonding orbitals, MO diagrams, and Walsh diagrams. The main-group compounds are used as examples and a switch to the transition metal complexes. (KR)

  12. Applying Social Cognitive Career Theory to the Empowerment of Battered Women.

    Science.gov (United States)

    Chronister, Krista M.; McWhirter, Ellen Hawley

    2003-01-01

    Scope and consequences of domestic violence are reviewed, highlighting effects on women's career and educational well being. Social cognitive career theory (SCCT) is described and applied to experiences of women living in domestic violence situations. A framework for empowering battered women and using SCCT to promote their career development and…

  13. Leading Critically: A Grounded Theory of Applied Critical Thinking in Leadership Studies

    Science.gov (United States)

    Jekins, Daniel M.; Cutchens, Amanda B.

    2011-01-01

    This study describes the development of a grounded theory of applied critical thinking in leadership studies and examines how student-centered experiential learning in leadership education bridged critical thinking with action. Over three semester undergraduate students in an upper level leadership studies course at a large four-year public…

  14. Molecular cluster theory of chemical bonding in actinide oxide

    International Nuclear Information System (INIS)

    The electronic structure of actinide monoxides AcO and dioxides AcO2, where Ac = Th, U, Np, Pu, Am, Cm and Bk has been studied by molecular cluster methods based on the first-principles one-electron local density theory. Molecular orbitals for nearest neighbor clusters AcO10-6 and AcO12-8 representative of monoxide and dioxide lattices were obtained using non-relativistic spin-restricted and spin-polarized Hartree-Fock-Slater models for the entire series. Fully relativistic Dirac-Slater calculations were performed for ThO, UO and NpO in order to explore magnitude of spin-orbit splittings and level shifts in valence structure. Self-consistent iterations were carried out for NpO, in which the NpO6 cluster was embedded in the molecular field of the solid. Finally, a ''moment polarized'' model which combines both spin-polarization and relativistic effects in a consistent fashion was applied to the NpO system. Covalent mixing of oxygen 2p and Ac 5f orbitals was found to increase rapidly across the actinide series; metal s,p,d covalency was found to be nearly constant. Mulliken atomic population analysis of cluster eigenvectors shows that free-ion crystal field models are unreliable, except for the light actinides. X-ray photoelectron line shapes have been calculated and are found to compare rather well with experimental data on the dioxides

  15. Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory.

    Science.gov (United States)

    Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G

    2016-03-01

    Pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice-Ramsperger-Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional-potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure. PMID:26841076

  16. A semiclassical non-adiabatic theory for elementary chemical reactions

    CERN Document Server

    Aubry, Serge

    2014-01-01

    Electron Transfer (ET) reactions are modeled by the dynamics of a quantum two-level system (representing the electronic state) coupled to a thermalized bath of classical harmonic oscillators (representing the nuclei degrees of freedom). Unlike for the standard Marcus theory, the complex amplitudes of the electronic state are chosen as reaction coordinates. Then, the dynamical equations at non vanishing temperature become those of an effective Hamiltonian submitted to damping terms and their associated Langevin random forces. The advantage of this new formalism is to extend the original theory by taking into account both ionic and covalent interactions. The standard theory is recovered only when covalent interactions are neglected. Increasing these covalent interactions from zero, the energy barrier predicted by the standard theory first depresses, next vanish (or almost vanish) and for stronger covalent interactions, covalent bond formation takes place of ET. In biochemistry, the standard Marcus theory often ...

  17. Development of an Item Bank of Order and Graph by Applying Multidimensional Item Response Theory

    Directory of Open Access Journals (Sweden)

    Somprasong Senarat

    2012-08-01

    Full Text Available

    This study aimed to develop an item bank of Order and Graph of Mattayomsuksa 1 level (grade 7. The samples were 4,800 lower secondary students from 34 schools in northeastern area of Thailand, academic year 2011 chosen through multi-stage random sampling. The research tool used in the study was a multiple choicetest of an Order and Graph lesson by applying multidimensional item response theory. Parameter were analyzed by confi rmatory factor analysis by applying multidimensional normalogive model with guessing of the program normalogive harmonic analysis robust method (NOHARM. Discrimination power and Easiness intercept were equated through non–orthogonal procrustes method. The study results indicated that there were 59 items out of 140 passed the test standard.

    Key words: Item bank; Cognitive process; Multidimensional item response theory (MIRT

  18. Quantum theory as plausible reasoning applied to data obtained by robust experiments.

    Science.gov (United States)

    De Raedt, H; Katsnelson, M I; Michielsen, K

    2016-05-28

    We review recent work that employs the framework of logical inference to establish a bridge between data gathered through experiments and their objective description in terms of human-made concepts. It is shown that logical inference applied to experiments for which the observed events are independent and for which the frequency distribution of these events is robust with respect to small changes of the conditions under which the experiments are carried out yields, without introducing any concept of quantum theory, the quantum theoretical description in terms of the Schrödinger or the Pauli equation, the Stern-Gerlach or Einstein-Podolsky-Rosen-Bohm experiments. The extraordinary descriptive power of quantum theory then follows from the fact that it is plausible reasoning, that is common sense, applied to reproducible and robust experimental data. PMID:27091169

  19. Community-based preparedness programmes and the 2009 Australian bushfires: policy implications derived from applying theory.

    Science.gov (United States)

    MacDougall, Colin; Gibbs, Lisa; Clark, Rachel

    2014-04-01

    The Victorian Country Fire Authority in Australia runs the Community Fireguard (CFG) programme to assist individuals and communities in preparing for fire. The objective of this qualitative research was to understand the impact of CFG groups on their members' fire preparedness and response during the 2009 Australian bushfires. Social connectedness emerged as a strong theme, leading to an analysis of data using social capital theory. The main strength of the CFG programme was that it was driven by innovative community members; however, concerns arose regarding the extent to which the programme covered all vulnerable areas, which led the research team to explore the theory of diffusion of innovation. The article concludes by stepping back from the evaluation and using both applied theories to reflect on broad options for community fire preparedness programmes in general. The exercise produced two contrasting options for principles underlying community fire preparedness programmes. PMID:24601916

  20. Effectiveness of an Applied Microbiology Course Specifically Designed for Chemical Engineering Majors

    Directory of Open Access Journals (Sweden)

    Gregory B. Hecht

    2009-12-01

    Full Text Available In recent years, the disciplines of microbiology and chemical engineering have developed an increasing convergence. To meet the needs of their future employers, today’s chemical engineering students must receive some background in microbiology. This report describes the development and content of “Biological Systems and Applications,” a novel course specifically designed to provide basic biology and applied microbiology knowledge, skills, and experience to sophomore chemical engineering majors. Data collected from entrance and exit surveys of the students demonstrated that the course is successful. The importance of the “project-base” learning technique and of interdisciplinary faculty-student and faculty-faculty collaborations are proposed as elements essential to the success of this particular course.

  1. Theory of the Kinetics of Chemical Potentials in Heterogeneous Catalysis

    OpenAIRE

    Cheng, Jun; Hu, P

    2011-01-01

    Simple and powerful: The reaction kinetics at surfaces of heterogeneous catalysts is reformulated in terms of the involved chemical potentials. Based on this formulism, an approach of searching for good catalysts is proposed without recourse to extensive calculations of reaction barriers and detailed kinetic analyses. (see picture; R=reactant, I=surface intermediate, P=product, and =standard chemical potential).

  2. Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension

    Science.gov (United States)

    Greene, Samuel M.; Shan, Xiao; Clary, David C.

    2016-06-01

    Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth potential derivatives along all vibrational degrees of freedom. However, the computational cost of FD SCTST scales unfavorably with system size, which prohibits its application to larger systems. In this study, the accuracy and efficiency of 1-D SCTST, in which only third and fourth derivatives along the reaction mode are used, are investigated in comparison to those of FD SCTST. Potential derivatives are obtained from numerical ab initio Hessian matrix calculations at the MP2/cc-pVTZ level of theory, and Richardson extrapolation is applied to improve the accuracy of these derivatives. Reaction barriers are calculated at the CCSD(T)/cc-pVTZ level. Results from FD SCTST agree with results from previous theoretical and experimental studies when Richardson extrapolation is applied. Results from our implementation of 1-D SCTST, which uses only 4 single-point MP2/cc-pVTZ energy calculations in addition to those for conventional TST, agree with FD results to within a factor of 5 at 250 K. This degree of agreement and the efficiency of the 1-D method suggest its potential as a means of approximating rate constants for systems too large for existing quantum scattering methods.

  3. Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension.

    Science.gov (United States)

    Greene, Samuel M; Shan, Xiao; Clary, David C

    2016-06-28

    Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth potential derivatives along all vibrational degrees of freedom. However, the computational cost of FD SCTST scales unfavorably with system size, which prohibits its application to larger systems. In this study, the accuracy and efficiency of 1-D SCTST, in which only third and fourth derivatives along the reaction mode are used, are investigated in comparison to those of FD SCTST. Potential derivatives are obtained from numerical ab initio Hessian matrix calculations at the MP2/cc-pVTZ level of theory, and Richardson extrapolation is applied to improve the accuracy of these derivatives. Reaction barriers are calculated at the CCSD(T)/cc-pVTZ level. Results from FD SCTST agree with results from previous theoretical and experimental studies when Richardson extrapolation is applied. Results from our implementation of 1-D SCTST, which uses only 4 single-point MP2/cc-pVTZ energy calculations in addition to those for conventional TST, agree with FD results to within a factor of 5 at 250 K. This degree of agreement and the efficiency of the 1-D method suggest its potential as a means of approximating rate constants for systems too large for existing quantum scattering methods. PMID:27369506

  4. The theory of metal electronucleation applied to the study of fundamental properties of liposomes

    OpenAIRE

    Agmo Hernández, Víctor

    2013-01-01

    This short review describes how the theory of electrochemical metal nucleation considering non-stationary effects due to the activation of latent nucleation sites has been successfully translated and applied to describe phenomena observed on lipid membranes. This rather unexpected connection is merely formal, but has resulted in a completely new approach in liposome research. It has been proposed that hydrophobic active sites spontaneously and constantly appear and disappear on lipid membrane...

  5. Effectiveness of Anabolic Steroid Preventative Intervention among Gym Users: Applying Theory of Planned Behavior

    OpenAIRE

    Abbas Moghimbeigi; Babak Moeini; Hamid Allahverdipour; Farzad Jalilian

    2011-01-01

    Background: Use of anabolic androgenic steroids (AAS) has been associated with adversephysical and psychiatric effects and it is known as rising problem among youth people. Thisstudy was conducted to evaluate anabolic steroids preventative intervention efficiency amonggym users in Iran and theory of planned behaviour was applied as theoretical framework.Methods: Overall, 120 male gym users participated in this study as intervention and controlgroup. This was a longitudinal randomized pretest ...

  6. Exact-Exchange Density Functional Theory applied to a strongly inhomogeneous electron gas

    OpenAIRE

    Rigamonti, S.; Reboredo, F. A.; Proetto, C. R.

    2002-01-01

    A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art Variational Quantum Monte Carlo (VMC) numerical simulations for a three-dimensional electron gas under a strong external potential. The VMC results, extremely demanding from the computational point of view, could be considered as a benchmark for the presen...

  7. MODELLING AND SIMULATING RISKS IN THE TRAINING OF THE HUMAN RESOURCES BY APPLYING THE CHAOS THEORY

    OpenAIRE

    Eugen ROTARESCU

    2012-01-01

    The article approaches the modelling and simulation of risks in the training of the human resources, as well as the forecast of the degree of human resources training impacted by risks by applying the mathematical tools offered by the Chaos Theory and mathematical statistics. We will highlight that the level of knowledge, skills and abilities of the human resources from an organization are autocorrelated in time and they depend on the level of a previous moment of the training, as well as on ...

  8. Band gap engineering in polymers through chemical doping and applied mechanical strain.

    Science.gov (United States)

    Lanzillo, Nicholas A; Breneman, Curt M

    2016-08-17

    We report simulations based on density functional theory and many-body perturbation theory exploring the band gaps of common crystalline polymers including polyethylene, polypropylene and polystyrene. Our reported band gaps of 8.6 eV for single-chain polyethylene and 9.1 eV for bulk crystalline polyethylene are in excellent agreement with experiment. The effects of chemical doping along the polymer backbone and side-groups are explored, and the use mechanical strain as a means to modify the band gaps of these polymers over a range of several eV while leaving the dielectric constant unchanged is discussed. This work highlights some of the opportunities available to engineer the electronic properties of polymers with wide-reaching implications for polymeric dielectric materials used for capacitive energy storage. PMID:27324304

  9. Band gap engineering in polymers through chemical doping and applied mechanical strain

    Science.gov (United States)

    Lanzillo, Nicholas A.; Breneman, Curt M.

    2016-08-01

    We report simulations based on density functional theory and many-body perturbation theory exploring the band gaps of common crystalline polymers including polyethylene, polypropylene and polystyrene. Our reported band gaps of 8.6 eV for single-chain polyethylene and 9.1 eV for bulk crystalline polyethylene are in excellent agreement with experiment. The effects of chemical doping along the polymer backbone and side-groups are explored, and the use mechanical strain as a means to modify the band gaps of these polymers over a range of several eV while leaving the dielectric constant unchanged is discussed. This work highlights some of the opportunities available to engineer the electronic properties of polymers with wide-reaching implications for polymeric dielectric materials used for capacitive energy storage.

  10. Two dimensional solid state NMR methods applied to whole coals and chemically modified coals

    Energy Technology Data Exchange (ETDEWEB)

    Zilm, K.W.; Webb, G.G.; Millar, J.M.

    1987-04-01

    Two dimensional NMR methods have been shown to provide a much finer accounting of the functional types present in coals than by CPMAS spectroscopy alone. The ADIPSHIFT method has been shown to be at least as quantitative as CPMAS both in theory and experimentally. The method gives reliable distributions of carbons with differing multiplicities which is useful in identifying different functionalities that overlap in chemical shift. Recent studies of a model system indicate that the connectivity of the different groups in chemically modified coals should be obtainable from solid state COSY and NOESY experiments. This type of information will provide a very accurate picture of the structure of the alkylated sites and the substitution patterns surrounding them.

  11. Stochastic chemical kinetics theory and (mostly) systems biological applications

    CERN Document Server

    Érdi, Péter

    2014-01-01

    This volume reviews the theory and simulation methods of stochastic kinetics by integrating historical and recent perspectives, presents applications, mostly in the context of systems biology and also in combustion theory. In recent years, due to the development in experimental techniques, such as optical imaging, single cell analysis, and fluorescence spectroscopy, biochemical kinetic data inside single living cells have increasingly been available. The emergence of systems biology brought renaissance in the application of stochastic kinetic methods.

  12. Significance of vapor phase chemical reactions on CVD rates predicted by chemically frozen and local thermochemical equilibrium boundary layer theories

    Science.gov (United States)

    Gokoglu, Suleyman A.

    1988-01-01

    This paper investigates the role played by vapor-phase chemical reactions on CVD rates by comparing the results of two extreme theories developed to predict CVD mass transport rates in the absence of interfacial kinetic barrier: one based on chemically frozen boundary layer and the other based on local thermochemical equilibrium. Both theories consider laminar convective-diffusion boundary layers at high Reynolds numbers and include thermal (Soret) diffusion and variable property effects. As an example, Na2SO4 deposition was studied. It was found that gas phase reactions have no important role on Na2SO4 deposition rates and on the predictions of the theories. The implications of the predictions of the two theories to other CVD systems are discussed.

  13. A Thermal Field Theory with Non-uniform Chemical Potential

    CERN Document Server

    Arai, Masato; Sasaki, Shin

    2013-01-01

    We investigate thermal one-loop effective potentials in multi-flavor models with chemical potentials. We study four-dimensional models in which each flavor have different global U(1) charges. Accordingly they have different chemical potentials. We call these "non-uniform chemical potentials," which are organized into a diagonal matrix \\mu. The mass matrix at a vacuum does not commute with \\mu. We find that the effective potential is divided into three parts. The first part is the Coleman-Weinberg potential. The UV divergence resides only in this part. The second is the correction to the Coleman-Weinberg potential that is independent of temperature, and the third depends on both temperature and \\mu. Our result is a generalization of the thermal potentials in previous studies for models with single and multi-flavors with (uniform) chemical potentials and reproduces all the known results correctly.

  14. L'identità percepita: applicare la Grounded Theory in biblioteca Perceived Identity: applying Grounded Theory in Libraries

    Directory of Open Access Journals (Sweden)

    Chiara Faggiolani

    2011-06-01

    Full Text Available L'applicazione della Grounded Theory alle indagini finalizzate ad approfondire l'identità della biblioteca percepita dagli utenti è illustrata attraverso uno studio su quattro biblioteche del sistema bibliotecario comunale di Perugia. Inaugurata alla fine degli anni Sessanta, è una metodologia di ricerca sociale e un insieme di procedure capaci di generare sistematicamente una teoria fondata sui dati. È uno dei metodi interpretativi che mirano a descrivere i significati attribuiti ai fenomeni in esame, risultando particolarmente adatta all’esplorazione dei processi sociali e psicologici sottostanti. I dati passano attraverso le tre fasi di codifica - aperta, assiale, selettiva - e sono spesso elaborati con CAQDAS (Computer Aided Qualitative Data Analysis Software. In biblioteca, la metodologia GT è fondamentale per la piena comprensione dello "scarto" rappresentato da ciò che viene realmente fatto dal bibliotecario e ciò che viene percepito dall'utente. La ricerca nelle biblioteche perugine, condotta attraverso focus group e interviste semi-strutturate, ha portato in primo luogo alla consapevolezza che il concetto che l'utente ha della biblioteca è legato più al "luogo" e allo "spazio" piuttosto che al "servizio". Inoltre, le esigenze riscontrate durante la ricerca riguardano primariamente i campi che si occupano del coinvolgimento dell'utente, del rapporto della biblioteca con la scuola, dell'innovazione, della promozione di collezioni a scaffale aperto, della vivacità culturale, e degli aspetti logistico-architettonici.
    This article presents a reflection on the application of Grounded Theory methodology in a study which aims at understanding how the identity of libraries is perceived by users. The Grounded Theory, elaborated in the sixties by the sociologists, Barney G. Glaser and Anselm L. Strauss, and widely applied today in empirical research in varied disciplines, is a methodology of social research and a combination of

  15. The Lattice Compatibility Theory: Supports from the Generalized Simha-Somcynsky Chemical Physics-Related Theory

    OpenAIRE

    Boubaker, K; Colantoni, A; Petkova, P.

    2013-01-01

    The earliest models used in the study of lattice structures are mean field theories, which do not contain structural dependence. The Lattice Compatibility Theory (LCT) proposes here a novel framework where the measure of the disorder is based on Urbach tailing features and lattice matching features between the host matrix and doping agent intrinsic structures. This study has been implemented on a particular compound (BTO:Co) and refers to the Simha-Somcynsky (SS) theory, a mean field theory w...

  16. Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Theory and Practical Applications

    CERN Document Server

    Suleimanov, Yury V; Guo, Hua

    2016-01-01

    This Feature Article presents an overview of the current status of Ring Polymer Molecular Dynamics (RPMD) rate theory. We first analyze theory and its connection to quantum transition state theory. We then focus on its practical application to prototypical chemical reactions in the gas phase, which demonstrate how accurate and reliable RPMD is for calculating thermal chemical reaction rates in multifarious cases. This review serves as an important checkpoint in RPMD rate theory development, which shows that RPMD is shifting from being just one of recent novel ideas to a well-established and validated alternative to conventional techniques for calculating thermal chemical rates. We also hope it will motivate further applications of RPMD to various chemical reactions.

  17. Empiricism or self-consistent theory in chemical kinetics?

    International Nuclear Information System (INIS)

    To give theoretical background for mechanochemical kinetics, we need first of all to find a possibility to predict the kinetic parameters for real chemical processes by determining rate constants and reaction orders without developing strictly specialized and, to a great extent, artificial models, i.e. to derive the kinetic law of mass action from 'first principles'. However, the kinetic law of mass action has had only an empirical basis from the first experiments of Gulberg and Waage until now, in contrast to the classical law of mass action for chemical equilibrium rigorously derived in chemical thermodynamics from equilibrium condition. Nevertheless, in this paper, an attempt to derive the kinetic law of mass action from 'first principles' is made in macroscopic formulation. It has turned out to be possible owing to the methods of thermodynamics of irreversible processes that were unknown in Gulberg and Waage's time

  18. Device for applying organic chemicals to lysimeter surfaces; Applikationsvorrichtung fuer organische Chemikalien auf Lysimeteroberflaechen

    Energy Technology Data Exchange (ETDEWEB)

    Schroll, R. [GSF - Forschungszentrum fuer Umwelt und Gesundheit Neuherberg GmbH, Oberschleissheim (Germany). Inst. fuer Bodenoekologie

    1999-02-01

    One of the aims of environmental research at the GSF Research Centre for the Environment and Health is to determine the behaviour of environmentally consequential chemicals in terrestrial ecosystems under as natural conditions as possible. The GSF lysimeter plant in Neuherberg permits studying the environmental behaviour of organic chemicals in different soils. Collaborators at GSF have developed a means of applying -14-marked substances in field lysimeters so as to be able to refind released chemicals, identify their conversion products and set up mass balances for the chemicals. [Deutsch] Ein Ziel der Umweltforschung im GSF-Forschungszentrum fuer Umwelt und Gesundheit ist es, das Verhalten von Umweltchemikalien in terrestrischen Oekosystemen unter moeglichst natuerlichen Bedingungen zu bestimmen. In der GSF-Lysimeteranlage Neuherberg kann das Umweltverhalten von Organika in verschiedenen Boeden untersucht werden. Zur Wiedererkennung der ausgebrachten Chemikalie bzw. zur Identifizierung aus ihr entstandener Umwandlungsprodukte und letztendlich auch zur Erstellung einer Massenbilanz fuer das ausgebrachte Praeparat wurde in der GSF die Moeglichkeit geschaffen, {sup 14}C-markierte Substanzen in Freilandlysimetern applizieren zu koennen. (orig.)

  19. Supporting Alternative Strategies for Learning Chemical Applications of Group Theory

    Science.gov (United States)

    Southam, Daniel C.; Lewis, Jennifer E.

    2013-01-01

    A group theory course for chemists was taught entirely with process oriented guided inquiry learning (POGIL) to facilitate alternative strategies for learning. Students completed a test of one aspect of visuospatial aptitude to determine their individual approaches to solving spatial tasks, and were sorted into groups for analysis on the basis of…

  20. Comparison between two INAA methods applied to chemical characterization of ancient ceramics

    International Nuclear Information System (INIS)

    Two different instrumental neutron activation analysis (INAA) methods were applied to characterize chemically 74 ceramic roof tile samples, found in the town of Pella, Greece and dated back to the Hellenistic Period (3rd century B.C.). The samples were first analyzed for 17 elements with a 4 hour irradiation and two counts and then re-analyzed for 9 elements with a 1 minute irradiation and two counts of short-lived radioisotopes. The results of both methods were very similar, showing the validity of the rapid INAA method (1 min irradiation) in the study of ancient ceramics. All samples were divided into 4 chemical groups, each one representing a different tiling. (author) 11 refs.; 2 figs.; 3 tabs

  1. The viscoplasticity theory applied to the inelastic analysis at elevated temperatures

    International Nuclear Information System (INIS)

    Monotonic and cyclic loading tests on strain rate changes are conducted on 2 1/4Cr-1Mo steel at 600deg C. The examination of the tensile stress-strain response suggests that the viscosity function which characterizes the rate-dependency in the viscosity theory used previously at room temperature should not only depend on the overstress but also on the strain. A new extended viscosity control function is introduced to represent such strain dependency. The material constants of this modified viscoplasticity model are determined at temperatures of 25deg C to 600deg C and the model is applied to deformation tests on 2 1/4Cr-1Mo steel carried out under time-varying temperature conditions and other conditions. The extended viscoplasticity theory is shown to reproduce such various experimentally observed stress-strain behavior at elevated temperatures. (orig.)

  2. Quantitative Feedback Theory (QFT) applied to the design of a rotorcraft flight control system

    Science.gov (United States)

    Hess, R. A.; Gorder, P. J.

    1992-01-01

    Quantitative Feedback Theory describes a frequency-domain technique for the design of multi-input, multi-output control systems which meet time or frequency domain performance criteria when specified uncertainty exists in the linear description of the vehicle dynamics. Quantitative Feedback Theory is applied to the design of the longitudinal flight control system for a linear uncertain model of the AH-64 rotorcraft. In this model, the uncertainty is assigned, and is assumed to be attributable to actual uncertainty in the dynamic model and to the changes in the vehicle aerodynamic characteristics which occur near hover. The model includes an approximation to the rotor and actuator dynamics. The design example indicates the manner in which handling qualities criteria may be incorporated into the design of realistic rotorcraft control systems in which significant uncertainty exists in the vehicle model.

  3. A generalized concept for cost-effective structural design. [Statistical Decision Theory applied to aerospace systems

    Science.gov (United States)

    Thomas, J. M.; Hawk, J. D.

    1975-01-01

    A generalized concept for cost-effective structural design is introduced. It is assumed that decisions affecting the cost effectiveness of aerospace structures fall into three basic categories: design, verification, and operation. Within these basic categories, certain decisions concerning items such as design configuration, safety factors, testing methods, and operational constraints are to be made. All or some of the variables affecting these decisions may be treated probabilistically. Bayesian statistical decision theory is used as the tool for determining the cost optimum decisions. A special case of the general problem is derived herein, and some very useful parametric curves are developed and applied to several sample structures.

  4. The Bayesian statistical decision theory applied to the optimization of generating set maintenance

    International Nuclear Information System (INIS)

    The difficulty in RCM methodology is the allocation of a new periodicity of preventive maintenance on one equipment when a critical failure has been identified: until now this new allocation has been based on the engineer's judgment, and one must wait for a full cycle of feedback experience before to validate it. Statistical decision theory could be a more rational alternative for the optimization of preventive maintenance periodicity. This methodology has been applied to inspection and maintenance optimization of cylinders of diesel generator engines of 900 MW nuclear plants, and has shown that previous preventive maintenance periodicity can be extended. (authors). 8 refs., 5 figs

  5. Chemical environments of submarine hydrothermal systems. [supporting abiogenetic theory

    Science.gov (United States)

    Shock, Everett L.

    1992-01-01

    The paper synthesizes diverse information about the inorganic geochemistry of submarine hydrothermal systems, provides a description of the fundamental physical and chemical properties of these systems, and examines the implications of high-temperature, fluid-driven processes for organic synthesis. Emphasis is on a few general features, i.e., pressure, temperature, oxidation states, fluid composition, and mineral alteration, because these features will control whether organic synthesis can occur in hydrothermal systems.

  6. Application and development of quantum chemical methods. Density functional theory and valence bond theory

    OpenAIRE

    Ying, Fuming

    2010-01-01

    This thesis deals with two disjoint subdiciplines of quantum chemistry.  One isthe most used electronic structure method today, density functional theory(DFT), and the other one of the least used electronic structure methods,valence bond theory (VB).  The work on DFT is based on previous developments inthe department in density functional response theory and involves studies ofhyperfine coupling constants which are measured in electron paramagneticresonance experiments.  The method employed i...

  7. Radiation-chemical concepts applied to the wholesomeness evaluation of irradiated foods

    International Nuclear Information System (INIS)

    Food irradiation has anomalously been classified as a food additive rather than as a processing method. The justification for this is that chemical changes take place during the process. However, most foodstuffs consist of a large number of constituents, most of which are present in small concentrations. As a result, the amounts of radiolysis products which may be formed are far too low for identification and measurement, even by conventional analytical methods. Radiation-chemical knowledge is applied to determine the probable nature and concentration of reaction products produced in fruits. Fruits consist mainly of water and carbohydrates, with small amounts of protein, fat, inorganic material and vitamins as 'contaminants'. The real situation is exceedingly complex, but, using this simple model as a first approximation, predictions which may be verified in a relatively simple experimental scheme are made on the radiation stability of a typical fruit. Calculations using known radiation-chemical data show that, in the case of the mango, only carbohydrates are present in sufficient concentration and of sufficient sensitivity to merit attention from a toxicological viewpoint. Experimentally, the radiation sensitivity of numerous constituents of the fruit has been compared with that of glucose and, apart from a few exceptions whose concentrations are minimal, results obtained agree well with predicted values

  8. Many-Electron Multiplet Theory Applied to O-Atom Vacancies in High-κ Dielectrics

    Science.gov (United States)

    Lucovsky, Gerald; Miotti, Leonardo; Paz Bastos, Karen

    2011-04-01

    Two-electron multiplet theory has been used to develop a high-spin effective d2 model for O-vacancy spin-allowed and spin-forbidden dipole transitions, and for negative ion state traps. The transition and negative ion states have been detected by X-ray absorption spectroscopy in the O K pre-edge regime of transition metal (TM) elemental oxides and complex oxides. Occupied ground and excited states of the model satisfy Hund's rules by (i) including only high-spin state arrangements and (ii) using many electron state term symbols consistent with Russell-Saunders coupling. Qualitative and quantitative agreement between theory and experiment is demonstrated by using Tanabe-Sugano energy level diagrams for (i) identifying the symmetries and spin states, and (ii) determining the relative energies of intra-d-state transitions that are allowed in the presence of an intermediate strength ligand field. This includes removal of the spin degeneracy for the allowed transitions by a cooperative Jahn-Teller effect. The effective d2 model is applied to nanocrystalline thin films of ZrO2, HfO2, TiO2, and Lu2O3 and to illustrate the agreement between the new d2 model and the X-ray absorption spectroscopy data. The new model has also been applied with the same degree of success to complex TM oxides and SiO2.

  9. Mathematical model of Lame Problem for Simplified Elastic Theory applied to Controlled-Clearance Pressure Balances

    CERN Document Server

    Silvano, Saragosa

    2010-01-01

    This paper is based on the original work of the master degree thesis [1] and also represents a revision of the models and the correlations with the analytical solutions given by other authors in the previous publications from 2003 to 2007. All the publications from 2003 to 2007 about simplified analytical methods applied to controlled-clearance pressure balances are not original re-elaborations (with some errors) of the thesis[1]. The analysis described in this paper starts with the mathematical model of thick-walled cylinder based on the solution of the Lame Equations applied to Mechanical theory of elastic equilibrium [5] for the formulation of the so called Simplified Elastic Theory that represents an analytical approach used in the study of the pressure balances. This analysis is well known as Lame problem. The solution of the Lame problem is used to determine the pressure distortion coefficient of controlled-clearance pressure balances. The analysis in this paper includes the case of pressure balances wi...

  10. Development of the applied mathematics originating from the group theory of physical and mathematical problems

    Energy Technology Data Exchange (ETDEWEB)

    Hyman, J.; Beyer, W.; Louck, J.; Metropolis, N.

    1996-07-01

    This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Group theoretical methods are a powerful tool both in their applications to mathematics and to physics. The broad goal of this project was to use such methods to develop the implications of group (symmetry) structures underlying models of physical systems, as well as to broaden the understanding of simple models of chaotic systems. The main thrust was to develop further the complex mathematics that enters into many-particle quantum systems with special emphasis on the new directions in applied mathematics that have emerged and continue to surface in these studies. In this area, significant advances in understanding the role of SU(2) 3nj-coefficients in SU(3) theory have been made and in using combinatoric techniques in the study of generalized Schur functions, discovered during this project. In the context of chaos, the study of maps of the interval and the associated theory of words has led to significant discoveries in Galois group theory, to the classification of fixed points, and to the solution of a problem in the classification of DNA sequences.

  11. Documenting genomics: Applying archival theory to preserving the records of the Human Genome Project

    Science.gov (United States)

    Shaw, Jennifer

    2016-01-01

    The Human Genome Archive Project (HGAP) aimed to preserve the documentary heritage of the UK's contribution to the Human Genome Project (HGP) by using archival theory to develop a suitable methodology for capturing the results of modern, collaborative science. After assessing past projects and different archival theories, the HGAP used an approach based on the theory of documentation strategy to try to capture the records of a scientific project that had an influence beyond the purely scientific sphere. The HGAP was an archival survey that ran for two years. It led to ninety scientists being contacted and has, so far, led to six collections being deposited in the Wellcome Library, with additional collections being deposited in other UK repositories. In applying documentation strategy the HGAP was attempting to move away from traditional archival approaches to science, which have generally focused on retired Nobel Prize winners. It has been partially successful in this aim, having managed to secure collections from people who are not ‘big names’, but who made an important contribution to the HGP. However, the attempt to redress the gender imbalance in scientific collections and to improve record-keeping in scientific organisations has continued to be difficult to achieve. PMID:26388555

  12. Fundamental mode perturbation theory applied to reactor experiment calculations using small samples of fast multiplying media

    International Nuclear Information System (INIS)

    A new method for the interpretation of the reactivity experiments is presented. The method employed is the first order perturbation theory in the fondamental mode formalism. The method can be employed in the interpretation of absolute experiments (measurements of buckling, critical mass, etc) as well differential experiments. The diffusion and transport theories are parallely employed. The method is developed for different approximations of the scattering and for the geometries in one and two dimensions. The problem of the estimation of the first order approximation in the perturbation theory has been analysed. This analysis enables the definition of a new criterion which depends upon the quantities that one can calculates by means of the fondamental mode codes. Numerous problems of practical application of the method have been analysed: the elimination of parasitic effects (interface effects, streaming effects), the application of the multigroupe formalism instead of the exact formalism, etc. The method is applied to the interpretation of experiments of different types: sodium void in uranium and plutonium lattices, the substitution experiments of iron oxide (Fe2O3) and the oscillation experiments realised with plutonium samples rich in plutonium high isotopes. The use of the first order approximation enables to exploit the superposition principle; the differential effects (measured or/and calculated) may be added. This is a very interesting particularity for the interpretation as well for the practical realisation of experiments. It is shown that the class of experiments which are interpretable by this new method is very large

  13. An effective theory for QCD with an axial chemical potential

    CERN Document Server

    Andrianov, Alexander A; Espriu, Domenec; Planells, Xumeu

    2013-01-01

    We consider the low energy realization of QCD in terms of meson fields when an axial chemical potential is present; a situation that may be relevant in heavy ion collisions. We shall demonstrate that the presence of an axial charge constitutes an explicit source of parity breaking. The eigenstates of strong interactions do not have a definite parity and interactions that would otherwise be forbidden compete with the familiar ones. In this work, we first focus on scalars and pseudoscalars that are described by a generalized linear sigma model; and next, we give some hints on how the Vector Meson Dominance model describes the vector sector.

  14. EDXRF applied to the chemical element determination of small invertebrate samples

    Energy Technology Data Exchange (ETDEWEB)

    Magalhaes, Marcelo L.R.; Santos, Mariana L.O.; Cantinha, Rebeca S.; Souza, Thomas Marques de; Franca, Elvis J. de, E-mail: marcelo_rlm@hotmail.com, E-mail: marianasantos_ufpe@hotmail.com, E-mail: rebecanuclear@gmail.com, E-mail: thomasmarques@live.com.pt, E-mail: ejfranca@cnen.gov.br [Centro Regional de Ciencias Nucleares do Nordeste (CRCN-NE/CNEN-PE), Recife, PE (Brazil)

    2015-07-01

    Energy Dispersion X-Ray Fluorescence - EDXRF is a fast analytical technique of easy operation, however demanding reliable analytical curves due to the intrinsic matrix dependence and interference during the analysis. By using biological materials of diverse matrices, multielemental analytical protocols can be implemented and a group of chemical elements could be determined in diverse biological matrices depending on the chemical element concentration. Particularly for invertebrates, EDXRF presents some advantages associated to the possibility of the analysis of small size samples, in which a collimator can be used that directing the incidence of X-rays to a small surface of the analyzed samples. In this work, EDXRF was applied to determine Cl, Fe, P, S and Zn in invertebrate samples using the collimator of 3 mm and 10 mm. For the assessment of the analytical protocol, the SRM 2976 Trace Elements in Mollusk produced and SRM 8415 Whole Egg Powder by the National Institute of Standards and Technology - NIST were also analyzed. After sampling by using pitfall traps, invertebrate were lyophilized, milled and transferred to polyethylene vials covered by XRF polyethylene. Analyses were performed at atmosphere lower than 30 Pa, varying voltage and electric current according to the chemical element to be analyzed. For comparison, Zn in the invertebrate material was also quantified by graphite furnace atomic absorption spectrometry after acid treatment (mixture of nitric acid and hydrogen peroxide) of samples have. Compared to the collimator of 10 mm, the SRM 2976 and SRM 8415 results obtained by the 3 mm collimator agreed well at the 95% confidence level since the E{sub n} Number were in the range of -1 and 1. Results from GFAAS were in accordance to the EDXRF values for composite samples. Therefore, determination of some chemical elements by EDXRF can be recommended for very small invertebrate samples (lower than 100 mg) with advantage of preserving the samples. (author)

  15. EDXRF applied to the chemical element determination of small invertebrate samples

    International Nuclear Information System (INIS)

    Energy Dispersion X-Ray Fluorescence - EDXRF is a fast analytical technique of easy operation, however demanding reliable analytical curves due to the intrinsic matrix dependence and interference during the analysis. By using biological materials of diverse matrices, multielemental analytical protocols can be implemented and a group of chemical elements could be determined in diverse biological matrices depending on the chemical element concentration. Particularly for invertebrates, EDXRF presents some advantages associated to the possibility of the analysis of small size samples, in which a collimator can be used that directing the incidence of X-rays to a small surface of the analyzed samples. In this work, EDXRF was applied to determine Cl, Fe, P, S and Zn in invertebrate samples using the collimator of 3 mm and 10 mm. For the assessment of the analytical protocol, the SRM 2976 Trace Elements in Mollusk produced and SRM 8415 Whole Egg Powder by the National Institute of Standards and Technology - NIST were also analyzed. After sampling by using pitfall traps, invertebrate were lyophilized, milled and transferred to polyethylene vials covered by XRF polyethylene. Analyses were performed at atmosphere lower than 30 Pa, varying voltage and electric current according to the chemical element to be analyzed. For comparison, Zn in the invertebrate material was also quantified by graphite furnace atomic absorption spectrometry after acid treatment (mixture of nitric acid and hydrogen peroxide) of samples have. Compared to the collimator of 10 mm, the SRM 2976 and SRM 8415 results obtained by the 3 mm collimator agreed well at the 95% confidence level since the En Number were in the range of -1 and 1. Results from GFAAS were in accordance to the EDXRF values for composite samples. Therefore, determination of some chemical elements by EDXRF can be recommended for very small invertebrate samples (lower than 100 mg) with advantage of preserving the samples. (author)

  16. Dynamics of prebiotic RNA reproduction illuminated by chemical game theory.

    Science.gov (United States)

    Yeates, Jessica A M; Hilbe, Christian; Zwick, Martin; Nowak, Martin A; Lehman, Niles

    2016-05-01

    Many origins-of-life scenarios depict a situation in which there are common and potentially scarce resources needed by molecules that compete for survival and reproduction. The dynamics of RNA assembly in a complex mixture of sequences is a frequency-dependent process and mimics such scenarios. By synthesizing Azoarcus ribozyme genotypes that differ in their single-nucleotide interactions with other genotypes, we can create molecules that interact among each other to reproduce. Pairwise interplays between RNAs involve both cooperation and selfishness, quantifiable in a 2 × 2 payoff matrix. We show that a simple model of differential equations based on chemical kinetics accurately predicts the outcomes of these molecular competitions using simple rate inputs into these matrices. In some cases, we find that mixtures of different RNAs reproduce much better than each RNA type alone, reflecting a molecular form of reciprocal cooperation. We also demonstrate that three RNA genotypes can stably coexist in a rock-paper-scissors analog. Our experiments suggest a new type of evolutionary game dynamics, called prelife game dynamics or chemical game dynamics. These operate without template-directed replication, illustrating how small networks of RNAs could have developed and evolved in an RNA world. PMID:27091972

  17. Quantitative tools for comparing animal communication systems: information theory applied to bottlenose dolphin whistle repertoires.

    Science.gov (United States)

    McCOWAN; Hanser; Doyle

    1999-02-01

    Comparative analysis of nonhuman animal communication systems and their complexity, particularly in comparison to human language, has been generally hampered by both a lack of sufficiently extensive data sets and appropriate analytic tools. Information theory measures provide an important quantitative tool for examining and comparing communication systems across species. In this paper we use the original application of information theory, that of statistical examination of a communication system's structure and organization. As an example of the utility of information theory to the analysis of animal communication systems, we applied a series of information theory statistics to a statistically categorized set of bottlenose dolphin Tursiops truncatus, whistle vocalizations. First, we use the first-order entropic relation in a Zipf-type diagram (Zipf 1949 Human Behavior and the Principle of Least Effort) to illustrate the application of temporal statistics as comparative indicators of repertoire complexity, and as possible predictive indicators of acquisition/learning in animal vocal repertoires. Second, we illustrate the need for more extensive temporal data sets when examining the higher entropic orders, indicative of higher levels of internal informational structure, of such vocalizations, which could begin to allow the statistical reconstruction of repertoire organization. Third, we propose using 'communication capacity' as a measure of the degree of temporal structure and complexity of statistical correlation, represented by the values of entropic order, as an objective tool for interspecies comparison of communication complexity. In doing so, we introduce a new comparative measure, the slope of Shannon entropies, and illustrate how it potentially can be used to compare the organizational complexity of vocal repertoires across a diversity of species. Finally, we illustrate the nature and predictive application of these higher-order entropies using a preliminary

  18. The theory of critical distances applied to problems in fracture and fatigue of bone

    Directory of Open Access Journals (Sweden)

    Emma Brazel

    2009-10-01

    Full Text Available The theory of critical distances (TCD has been applied to predict notch-based fracture and fatigue in a wide range of materials and components. The present paper describes a series of projects in which we applied this approach to human bone. Using experimental data from the literature, combined with finite element analysis, we showed that the TCD was able to predict the effect of notches and holes on the strength of bone failing in brittle fracture due to monotonic loading, in different loading regimes. Bone also displays short crack effects, leading to R-curve data for both fracture toughness and fatigue crack propagation thresholds; we showed that the TCD could predict this data. This analysis raised a number of questions for discussion, such as the significance of the L value itself in this and other materials. Finally, we applied the TCD to a practical problem in orthopaedic surgery: the management of bone defects, showing that predictions could be made which would enable surgeons to decide on whether a bone graft material would be needed to repair a defect, and to specify what mechanical properties this material should have.

  19. Quasi-chemical Theory for the Statistical Thermodynamics of the Hard Sphere Fluid

    CERN Document Server

    Pratt, L R; Gómez, M A; Gentile, M E; Pratt, Lawrence R.; Violette, Randall A. La; Gomez, Maria A.; Gentile, Mary E.

    2001-01-01

    We develop a quasi-chemical theory for the study of packing thermodynamics in dense liquids. The situation of hard-core interactions is addressed by considering the binding of solvent molecules to a precisely defined `cavity' in order to assess the probability that the `cavity' is entirely evacuated. The primitive quasi-chemical approximation corresponds to a extension of the Poisson distribution used as a default model in an information theory approach. This primitive quasi-chemical theory is in good qualitative agreement with the observations for the hard sphere fluid of occupancy distributions that are central to quasi-chemical theories but begins to be quantitatively erroneous for the equation of state in the dense liquid regime of $\\rho d^3>$0.6. How the quasi-chemical approach can be iterated to treat correlation effects is addressed. Consideration of neglected correlation effects leads to a simple model for the form of those contributions neglected by the primitive quasi-chemical approximation. These c...

  20. Quasi-chemical Theory and the Statistical Thermodynamics of the Hard Sphere Fluid

    Energy Technology Data Exchange (ETDEWEB)

    Pratt, L. R.; Laviolette, Randall Alexander; Gomez, M. A.; Gentile, M.

    2001-09-01

    We develop a quasi-chemical theory for the study of packing thermodynamics in dense liquids. The situation of hard-core interactions is addressed by considering the binding of solvent molecules to a precisely defined cavity in order to assess the probability that the cavity is entirely evacuated. The primitive quasi-chemical approximation corresponds to an extension of the Poisson distribution used as a default model in an information theory approach. This primitive quasi-chemical theory is in good qualitative agreement with the observations for the hard-sphere fluid of occupancy distributions that are central to quasi-chemical theories but begins to be quantitatively erroneous for the equation of state in the dense liquid regime of d3 > 0.6. How the quasi-chemical approach can be iterated to treat correlation effects is addressed. Consideration of neglected correlation effects leads to a simple model for the form of those contributions neglected by the primitive quasi-chemical approximation. These considerations, supported by simulation observations, identify a "break away" phenomena that requires special thermodynamic consideration for the zero (0) occupancy case as distinct from the rest of the distribution. An empirical treatment leads to a one-parameter model occupancy distribution that accurately fits the hard-sphere equation of state and observed distributions.

  1. Generalised perturbation theory and source of information through chemical measurements

    International Nuclear Information System (INIS)

    It is important to make all analyses and collect all information from the work of the new facility (which the transmutation demonstration unit will surely be) to be sure that the operation corresponds to the forecast or to correct the equations of the facility. The behaviour of the molten salt reactor and in particular the system of measurement are very different from that of the solid fuel reactor. Key information from the long time kinetics could be the nearly on line knowledge of the fuel composition. In this work it is shown how to include it into the control and use such data for the correction of neutron cross-sections for the high actinides or other characteristics. Also the problem of safety - change of the boundary problem to the initial problem - is mentioned. The problem is transformed into the generalised perturbation theory in which the adjoint function is obtained through the solution of the equations with right hand side having the form of source. Such an approach should be a theoretical base for the calculation of the sensitivity coefficients. (authors)

  2. Porous chitosan scaffold cross-linked by chemical and natural procedure applied to investigate cell regeneration

    International Nuclear Information System (INIS)

    Highlights: ► Polymeric scaffolds, made from chitosan-based films fixed by chemical (citrate) or natural method (genipin), were developed. ► Nano-indentation with a constant harmonic frequency was applied on porous scaffolds to explore their surface mechanics. ► The relationship between surface mechanical property and cell-surface interactions of scaffold materials was demonstrated. ► Porous scaffolds cross-linked by genipin showed adequate cell affinity, non-toxicity, and suitable mechanical properties. - Abstract: Porous chitosan scaffold is used for tissue engineering and drug delivery, but is limited as a scaffold material due to its mechanical weakness, which restrains cell adhesion on the surface. In this study, a chemical reagent (citrate) and a natural reagent (genipin) are used as cross-linkers for the formation of chitosan-based films. Nanoindentation technique with a continuous stiffness measurement system is particularly applied on the porous scaffold surface to examine the characteristic modulus and nanohardness of a porous scaffold surface. The characteristic modulus of a genipin-cross-linked chitosan surface is ≈2.325 GPa, which is significantly higher than that of an uncross-linked one (≈1.292 GPa). The cell-scaffold surface interaction is assessed. The cell morphology and results of an MTS assay of 3T3-fibroblast cells of a genipin-cross-linked chitosan surface indicate that the enhancement of mechanical properties induced cell adhesion and proliferation on the modified porous scaffold surface. The pore size and mechanical properties of porous chitosan film can be tuned for specific applications such as tissue regeneration.

  3. Sender-receiver systems and applying information theory for quantitative synthetic biology.

    Science.gov (United States)

    Barcena Menendez, Diego; Senthivel, Vivek Raj; Isalan, Mark

    2015-02-01

    Sender-receiver (S-R) systems abound in biology, with communication systems sending information in various forms. Information theory provides a quantitative basis for analysing these processes and is being applied to study natural genetic, enzymatic and neural networks. Recent advances in synthetic biology are providing us with a wealth of artificial S-R systems, giving us quantitative control over networks with a finite number of well-characterised components. Combining the two approaches can help to predict how to maximise signalling robustness, and will allow us to make increasingly complex biological computers. Ultimately, pushing the boundaries of synthetic biology will require moving beyond engineering the flow of information and towards building more sophisticated circuits that interpret biological meaning. PMID:25282688

  4. Applying Total Physical Response(TPR)Theory to Teaching Chinese Children English

    Institute of Scientific and Technical Information of China (English)

    张院院

    2015-01-01

    Now it has become a fashion in our society that young learners aged from 6 or even younger participate in foreign language learning.With the Second Language Acquisition theories,it is believed that learning a foreign language from the childhood can facilitate the learning.Children need a teaching method which conforms to their psychological and physical characteristics.American psychologist James Asher develops Total Physical Response,which advocates leaning through physical actions.He believes that children should learn a foreign language happily and confidently,just like the process of acquiring their mother tongue.However,Total Physical Response can not be applied effectively in the teaching process due to children’s instincts and characteristics.If there is a way or strategy which takes advantage of children’s characteristics and control their behavior in class,the teaching results would be more satisfying.

  5. Optimal control theory (OWEM) applied to a helicopter in the hover and approach phase

    Science.gov (United States)

    Born, G. J.; Kai, T.

    1975-01-01

    A major difficulty in the practical application of linear-quadratic regulator theory is how to choose the weighting matrices in quadratic cost functions. The control system design with optimal weighting matrices was applied to a helicopter in the hover and approach phase. The weighting matrices were calculated to extremize the closed loop total system damping subject to constraints on the determinants. The extremization is really a minimization of the effects of disturbances, and interpreted as a compromise between the generalized system accuracy and the generalized system response speed. The trade-off between the accuracy and the response speed is adjusted by a single parameter, the ratio of determinants. By this approach an objective measure can be obtained for the design of a control system. The measure is to be determined by the system requirements.

  6. Applying Monte Carlo Concept and Linear Programming in Modern Portfolio Theory to Obtain Best Weighting Structure

    Directory of Open Access Journals (Sweden)

    Tumpal Sihombing

    2013-01-01

    Full Text Available The world is entering the era of recession when the trend is bearish and market is not so favorable. The capital markets in every major country were experiencing great amount of loss and people suffered in their investment. The Jakarta Composite Index (JCI has shown a great downturn for the past one year but the trend bearish year of the JCI. Therefore, rational investors should consider restructuring their portfolio to set bigger proportion in bonds and cash instead of stocks. Investors can apply modern portfolio theory by Harry Markowitz to find the optimum asset allocation for their portfolio. Higher return is always associated with higher risk. This study shows investors how to find out the lowest risk of a portfolio investment by providing them with several structures of portfolio weighting. By this way, investor can compare and make the decision based on risk-return consideration and opportunity cost as well.

  7. Applying the proto-theory of design to explain and modify the parameter analysis method of conceptual design

    OpenAIRE

    Kroll, Ehud; Koskela, Lauri

    2016-01-01

    This article reports on the outcomes of applying the notions provided by the reconstructed proto-theory of design, based on Aristotle’s remarks, to the parameter analysis (PA) method of conceptual design. Two research questions are addressed: (1) What further clarification and explanation to the approach of PA is provided by the proto-theory? (2) Which conclusions can be drawn from the study of an empirically derived design approach through the proto-theory regarding usefulness, validity a...

  8. Design & Choice of Media by Applying the Theory of Transactional Distance

    Institute of Scientific and Technical Information of China (English)

    Paul Kawachi

    2004-01-01

    This Paper presents a series of empirical studies involving approx.850 students to show how flexibility in course design should be informed by the student's culture and native language (L1), gender, and age, and explains how to decide on the most appropriate learning technology in course design by applying the Theory of Transactional Distance. Curves are presented to show how academic English reading rates online and offline are affected by the L1, gender, and age (over a wide age range 18 81 years old). To prevent inequitable culturally distinct overload, course design should be modified using hypertext. Choice of media--in particular synchronous versus asynchronous media--is decided according to the Theory of Transactional Distance. This theory is here extended from tutor to one student to multiple students in a group, and the masculinity can be modified. Briefly, at initial maximal distance (D-S-) early on, the community is fostered with synchronous media for cooperative group learning, followed by (D-S+) collaborative learning using one of two frameworks presented to ensure constructivism in asynchronous mode, then (D-S+) collaborative for Guided Didactic Conversation in asynchronous mode, and finally (D+ S-) cooperatively in synchronous mode for reflective sharing of course learning experiences. At each transactional distance, or in each mode, hypertext is purposively designed to complement the cooperative or collaborative style to provide self access support (additional analysis and reasoning to cooperative, and examples to collaborative) to provide equitable content and quality of learning across wide cultural and L1 ranges, to remove gender bias, and to accommodate variations due to student age. Thus, to promote student autonomy and lifelong learning.

  9. Applying behavioral theories to invasive animal management: Towards an integrated framework.

    Science.gov (United States)

    McLeod, Lynette J; Hine, Donald W; Please, Patricia M; Driver, Aaron B

    2015-09-15

    Invasive species wreak an estimated $1.4 trillion in damages globally, each year. To have any hope of reducing this damage, best-practice control strategies must incorporate behavior change interventions. Traditional interventions, based on the knowledge-transfer model, assume that if land managers are properly educated about risks and strategies, they will develop supportive attitudes and implement appropriate control strategies. However, the social sciences have produced a large number of behavioral models and frameworks that demonstrate that knowledge transfer, by itself, fails to change behavior. The challenge then lies in knowing which behavioral model to choose, and when, from a potentially overwhelming 'universe'. In this paper, we review nine behavior theories relevant to invasive species management. We then introduce the Behavior Change Wheel as a tool for integrating these theories into a single practical framework. This framework links drivers of and barriers to behavior change with intervention strategies and policies, in what we consider, from an applied perspective, to be an important advance. PMID:26151198

  10. Microeconomic Surplus in Health Care: Applied Economic Theory in Health Care in Four European Countries

    Science.gov (United States)

    Walzer, S.; Nuijten, M.; Wiesner, C.; Kaier, K.; Johansson, P-O.; Oertel, S.

    2013-01-01

    Introduction: In economic theory economic surplus refers to two related quantities: Consumer and producer surplus. Applying this theory to health care “convenience” could be one way how consumer benefits might manifest itself. Methods: Various areas of economic surplus were identified and subsequently screened and analyzed in Germany, Spain, The Netherlands, and the UK: Cesarean births, emergency room visits (nights or weekends), drug availability after test results, and response surplus. A targeted literature search was being conducted to identify the associated costs. Finally the economic surplus (convenience value) was calculated. Results: The economic surplus for different health care areas was being calculated. The highest economic surplus was obtained for the example of response surplus IVF-treatments in The Netherlands. Conclusion: The analyzed examples in this article support the underlying hypothesis for this research: “Value of convenience defined as the consumer surplus in health care can be shown in different health care settings.” Again, this hypothesis should be accepted as a starting point in this research area and hence further primary research is strongly recommended in order to fully proof this concept. PMID:23423475

  11. Distribution function approach to redshift space distortions. Part V: perturbation theory applied to dark matter halos

    Energy Technology Data Exchange (ETDEWEB)

    Vlah, Zvonimir; Seljak, Uroš [Institute for Theoretical Physics, University of Zürich, Zürich (Switzerland); Okumura, Teppei [Institute for the Early Universe, Ewha Womans University, Seoul, S. Korea (Korea, Republic of); Desjacques, Vincent, E-mail: zvlah@physik.uzh.ch, E-mail: seljak@physik.uzh.ch, E-mail: teppei@ewha.ac.kr, E-mail: Vincent.Desjacques@unige.ch [Département de Physique Théorique and Center for Astroparticle Physics (CAP) Université de Genéve, Genéve (Switzerland)

    2013-10-01

    Numerical simulations show that redshift space distortions (RSD) introduce strong scale dependence in the power spectra of halos, with ten percent deviations relative to linear theory predictions even on relatively large scales (k < 0.1h/Mpc) and even in the absence of satellites (which induce Fingers-of-God, FoG, effects). If unmodeled these effects prevent one from extracting cosmological information from RSD surveys. In this paper we use Eulerian perturbation theory (PT) and Eulerian halo biasing model and apply it to the distribution function approach to RSD, in which RSD is decomposed into several correlators of density weighted velocity moments. We model each of these correlators using PT and compare the results to simulations over a wide range of halo masses and redshifts. We find that with an introduction of a physically motivated halo biasing, and using dark matter power spectra from simulations, we can reproduce the simulation results at a percent level on scales up to k ∼ 0.15h/Mpc at z = 0, without the need to have free FoG parameters in the model.

  12. Microeconomic surplus in health care: Applied economic theory in health care in four European countries

    Directory of Open Access Journals (Sweden)

    Stefan eWalzer

    2013-02-01

    Full Text Available Introduction: In economic theory economic surplus refers to two related quantities: Consumer and producer surplus. Applying this theory to health care convenience could be one way how consumer benefits might manifest itself. Methods: Various areas of economic surplus were identified and subsequently screened and analysed in Germany, Spain, The Netherlands and the UK: Caesarean births, emergency room visits (nights or weekends, drug availability after test results, and response surplus. A targeted literature search was being conducted to identify the associated costs. Finally the economic surplus (convenience value was calculated.Results: The economic surplus for different health care areas was being calculated. The highest economic surplus was obtained for the example of response surplus IVF-treatments in The Netherlands.Conclusions: The analyzed examples in this article support the underlying hypothesis for this research: Value of convenience defined as the consumer surplus in health care can be shown in different health care settings. Again, this hypothesis should be accepted as a starting point in this research area and hence further primary research is strongly recommended in order to fully proof this concept.

  13. Open-air type plasma chemical vaporization machining by applying pulse-width modulation control

    Science.gov (United States)

    Takeda, Yoshiki; Hata, Yuki; Endo, Katsuyoshi; Yamamura, Kazuya

    2014-03-01

    Photolithography techniques have been used to enable the low-cost and high-speed transfer of a pattern onto a silicon wafer. However, owing to the high integration of semiconductors, extreme ultraviolet will be increasingly used as the exposure light source and all optics must be reflective to focus light because the wavelength of the light will be so short that it cannot pass through a lens. The form accuracy of reflective optics affects the accuracy of transfer, and a flatness of less than 32 nm on a 6 inch photomask substrate is required according to the International Technology Roadmap for Semiconductors roadmap. Plasma chemical vaporization machining is an ultraprecise figuring technique that enables a form accuracy of nanometre order to be obtained. In our previous study, the removal volume was controlled by changing the scanning speed of the worktable. However, a discrepancy between the theoretical scanning speed and the actual scanning speed occurred owing to the inertia of the worktable when the change in speed was rapid. As an attempt to resolve this issue, we controlled the removal volume by controlling the electric power applied during plasma generation while maintaining a constant scanning speed. The methods that we adapted to control the applied electric power were amplitude-modulation (AM) control and pulse-width modulation (PWM) control. In this work, we evaluate the controllability of the material removal rate in the AM and PWM control modes.

  14. Open-air type plasma chemical vaporization machining by applying pulse-width modulation control

    International Nuclear Information System (INIS)

    Photolithography techniques have been used to enable the low-cost and high-speed transfer of a pattern onto a silicon wafer. However, owing to the high integration of semiconductors, extreme ultraviolet will be increasingly used as the exposure light source and all optics must be reflective to focus light because the wavelength of the light will be so short that it cannot pass through a lens. The form accuracy of reflective optics affects the accuracy of transfer, and a flatness of less than 32 nm on a 6 inch photomask substrate is required according to the International Technology Roadmap for Semiconductors roadmap. Plasma chemical vaporization machining is an ultraprecise figuring technique that enables a form accuracy of nanometre order to be obtained. In our previous study, the removal volume was controlled by changing the scanning speed of the worktable. However, a discrepancy between the theoretical scanning speed and the actual scanning speed occurred owing to the inertia of the worktable when the change in speed was rapid. As an attempt to resolve this issue, we controlled the removal volume by controlling the electric power applied during plasma generation while maintaining a constant scanning speed. The methods that we adapted to control the applied electric power were amplitude-modulation (AM) control and pulse-width modulation (PWM) control. In this work, we evaluate the controllability of the material removal rate in the AM and PWM control modes. (paper)

  15. Applying Chemical Imaging Analysis to Improve Our Understanding of Cold Cloud Formation

    Science.gov (United States)

    Laskin, A.; Knopf, D. A.; Wang, B.; Alpert, P. A.; Roedel, T.; Gilles, M. K.; Moffet, R.; Tivanski, A.

    2012-12-01

    The impact that atmospheric ice nucleation has on the global radiation budget is one of the least understood problems in atmospheric sciences. This is in part due to the incomplete understanding of various ice nucleation pathways that lead to ice crystal formation from pre-existing aerosol particles. Studies investigating the ice nucleation propensity of laboratory generated particles indicate that individual particle types are highly selective in their ice nucleating efficiency. This description of heterogeneous ice nucleation would present a challenge when applying to the atmosphere which contains a complex mixture of particles. Here, we employ a combination of micro-spectroscopic and optical single particle analytical methods to relate particle physical and chemical properties with observed water uptake and ice nucleation. Field-collected particles from urban environments impacted by anthropogenic and marine emissions and aging processes are investigated. Single particle characterization is provided by computer controlled scanning electron microscopy with energy dispersive analysis of X-rays (CCSEM/EDX) and scanning transmission X-ray microscopy with near edge X-ray absorption fine structure spectroscopy (STXM/NEXAFS). A particle-on-substrate approach coupled to a vapor controlled cooling-stage and a microscope system is applied to determine the onsets of water uptake and ice nucleation including immersion freezing and deposition ice nucleation as a function of temperature (T) as low as 200 K and relative humidity (RH) up to water saturation. We observe for urban aerosol particles that for T > 230 K the oxidation level affects initial water uptake and that subsequent immersion freezing depends on particle mixing state, e.g. by the presence of insoluble particles. For T cloud formation. Initial results applying single particle IN analysis using CCSEM/EDX and STXM/NEXAFS reveal that a significant amount of IN are coated by organics and, thus, are similar to the

  16. Applying Dynamical Systems Theory to Optimize Libration Point Orbit Stationkeeping Maneuvers for WIND

    Science.gov (United States)

    Brown, Jonathan M.; Petersen, Jeremy D.

    2014-01-01

    NASA's WIND mission has been operating in a large amplitude Lissajous orbit in the vicinity of the interior libration point of the Sun-Earth/Moon system since 2004. Regular stationkeeping maneuvers are required to maintain the orbit due to the instability around the collinear libration points. Historically these stationkeeping maneuvers have been performed by applying an incremental change in velocity, or (delta)v along the spacecraft-Sun vector as projected into the ecliptic plane. Previous studies have shown that the magnitude of libration point stationkeeping maneuvers can be minimized by applying the (delta)v in the direction of the local stable manifold found using dynamical systems theory. This paper presents the analysis of this new maneuver strategy which shows that the magnitude of stationkeeping maneuvers can be decreased by 5 to 25 percent, depending on the location in the orbit where the maneuver is performed. The implementation of the optimized maneuver method into operations is discussed and results are presented for the first two optimized stationkeeping maneuvers executed by WIND.

  17. Quantum correlated cluster mean-field theory applied to the transverse Ising model

    Science.gov (United States)

    Zimmer, F. M.; Schmidt, M.; Maziero, Jonas

    2016-06-01

    Mean-field theory (MFT) is one of the main available tools for analytical calculations entailed in investigations regarding many-body systems. Recently, there has been a surge of interest in ameliorating this kind of method, mainly with the aim of incorporating geometric and correlation properties of these systems. The correlated cluster MFT (CCMFT) is an improvement that succeeded quite well in doing that for classical spin systems. Nevertheless, even the CCMFT presents some deficiencies when applied to quantum systems. In this article, we address this issue by proposing the quantum CCMFT (QCCMFT), which, in contrast to its former approach, uses general quantum states in its self-consistent mean-field equations. We apply the introduced QCCMFT to the transverse Ising model in honeycomb, square, and simple cubic lattices and obtain fairly good results both for the Curie temperature of thermal phase transition and for the critical field of quantum phase transition. Actually, our results match those obtained via exact solutions, series expansions or Monte Carlo simulations.

  18. Dimensional analysis and extended hydrodynamic theory applied to long-rod penetration of ceramics

    Directory of Open Access Journals (Sweden)

    J.D. Clayton

    2016-08-01

    Full Text Available Principles of dimensional analysis are applied in a new interpretation of penetration of ceramic targets subjected to hypervelocity impact. The analysis results in a power series representation – in terms of inverse velocity – of normalized depth of penetration that reduces to the hydrodynamic solution at high impact velocities. Specifically considered are test data from four literature sources involving penetration of confined thick ceramic targets by tungsten long rod projectiles. The ceramics are AD-995 alumina, aluminum nitride, silicon carbide, and boron carbide. Test data can be accurately represented by the linear form of the power series, whereby the same value of a single fitting parameter applies remarkably well for all four ceramics. Comparison of the present model with others in the literature (e.g., Tate's theory demonstrates a target resistance stress that depends on impact velocity, linearly in the limiting case. Comparison of the present analysis with recent research involving penetration of thin ceramic tiles at lower typical impact velocities confirms the importance of target properties related to fracture and shear strength at the Hugoniot Elastic Limit (HEL only in the latter. In contrast, in the former (i.e., hypervelocity and thick target experiments, the current analysis demonstrates dominant dependence of penetration depth only by target mass density. Such comparisons suggest transitions from microstructure-controlled to density-controlled penetration resistance with increasing impact velocity and ceramic target thickness.

  19. Applying Fear Appeals Theory for Preventing Drug Abuse among Male High School Students in Tehran

    Directory of Open Access Journals (Sweden)

    K. Witte

    2006-10-01

    Full Text Available Introduction & Objective: Drug abuse is one of the complicated phenomenons in the human communities that it produces health problems. The effect of applying fear appeal message on attitudes and intention against drug abuse, drug resistance skills, knowledge about side effect of drugs and drug abuse related behaviors among male high school students was studied based on applying extended parallel process model as a theoretical framework. Materials & Methods: Two high schools were chosen from six state high schools as an intervention (n=86 and control (n=97 groups. Educational curriculum, that was designed, based on students’ educational needs, appealed students’ fear and recommended messages developed students' ability for resisting against drugs. Before intervention 5-6 students who were known as a favourite and leader of students, were selected by student’s opinion in each class as students' leaders. The each leader of the group had a coordinator and mediate role between his group and health educators. Henceforth a favourite teacher was chosen by students’ vote for helping health educators and participated in the educational intervention program.Results: The result showed that educational manipulation had significant effect on intervention group’s average response for intention (t= -4.03, p<0.000 and attitude against drug abuse (t= -6.19, p<0.000, peer resistance skills (t=-0.82, p<0.000, and knowledge (t= -10.88, p<0.000. In addition, it was not found positive urinary rapid immune-chromatography test for opium and marijuana in the intervention group whereas 6.3% in the control groups.Conclusion: This findings suggest that applying fear appeals theories and effective health risk message would be an efficient tool for preventing drug abuse education programs but further studies are needed to define function of EPPM as a effective model for creating social inoculation against drug abuse among non- drug expose adolescents.

  20. Rethinking Diffusion Theory in an Applied Context: Role of Environmental Values in Adoption of Home Energy Conservation

    Science.gov (United States)

    Priest, Susanna Hornig; Greenhalgh, Ted; Neill, Helen R.; Young, Gabriel Reuben

    2015-01-01

    Diffusion theory, developed and popularized within communication research by Everett Rogers, is a venerable approach with much to recommend it as a theoretical foundation for applied communication research. In developing an applied project for a home energy conservation (energy efficiency retrofit) program in the state of Nevada, we utilized key…

  1. Identification of the chemical inventory of different paint types applied in nuclear facilities

    International Nuclear Information System (INIS)

    The floors, concrete walls and many of the metal surfaces in nuclear power plant containments are coated with zinc primers or paint films to preserve the metal surfaces and simplify decontamination in the containment after the occurrence of a severe nuclear incident or accident. A chemical examination of paint films from different nuclear installations out of operation, as well as current operating ones, reveals that different types of paints are used whose composition can vary significantly. Results obtained for one type of paint at a certain nuclear site are in most cases unlikely to be comparable with sites painted with another type of paint. During normal operation and particularly during nuclear accidents, the paints will degrade under the high temperature, steam and irradiation influence. As paint and its degradation products can act as sources and depots for volatile iodine compounds, the type and aging conditions of the paint films will have a significant impact on the source term of the volatile fission product iodine. Thus, great care should be taken when extrapolating any results obtained for the interaction of radioactive iodine with one paint product to a different paint product. The main focus of the study is a comparison of the chemical profile of paint films applied in Swedish nuclear power plants. Teknopox Aqua V A, an epoxy paint recently used at Ringhals 2, and an emulsion paint used in the scrubber buildings of Ringhals 1-4 are compared with a paint film from Barsebaeck nuclear power plant unit 1 that had been aged under real reactor conditions for 20 years. In addition, two paint films, an emulsion and a gloss paint, used in an international nuclear fuel reprocessing facility, are compared with the paints from the Swedish nuclear power plants. (author)

  2. Resampling method for applying density-dependent habitat selection theory to wildlife surveys.

    Directory of Open Access Journals (Sweden)

    Olivia Tardy

    Full Text Available Isodar theory can be used to evaluate fitness consequences of density-dependent habitat selection by animals. A typical habitat isodar is a regression curve plotting competitor densities in two adjacent habitats when individual fitness is equal. Despite the increasing use of habitat isodars, their application remains largely limited to areas composed of pairs of adjacent habitats that are defined a priori. We developed a resampling method that uses data from wildlife surveys to build isodars in heterogeneous landscapes without having to predefine habitat types. The method consists in randomly placing blocks over the survey area and dividing those blocks in two adjacent sub-blocks of the same size. Animal abundance is then estimated within the two sub-blocks. This process is done 100 times. Different functional forms of isodars can be investigated by relating animal abundance and differences in habitat features between sub-blocks. We applied this method to abundance data of raccoons and striped skunks, two of the main hosts of rabies virus in North America. Habitat selection by raccoons and striped skunks depended on both conspecific abundance and the difference in landscape composition and structure between sub-blocks. When conspecific abundance was low, raccoons and striped skunks favored areas with relatively high proportions of forests and anthropogenic features, respectively. Under high conspecific abundance, however, both species preferred areas with rather large corn-forest edge densities and corn field proportions. Based on random sampling techniques, we provide a robust method that is applicable to a broad range of species, including medium- to large-sized mammals with high mobility. The method is sufficiently flexible to incorporate multiple environmental covariates that can reflect key requirements of the focal species. We thus illustrate how isodar theory can be used with wildlife surveys to assess density-dependent habitat selection

  3. Resampling method for applying density-dependent habitat selection theory to wildlife surveys.

    Science.gov (United States)

    Tardy, Olivia; Massé, Ariane; Pelletier, Fanie; Fortin, Daniel

    2015-01-01

    Isodar theory can be used to evaluate fitness consequences of density-dependent habitat selection by animals. A typical habitat isodar is a regression curve plotting competitor densities in two adjacent habitats when individual fitness is equal. Despite the increasing use of habitat isodars, their application remains largely limited to areas composed of pairs of adjacent habitats that are defined a priori. We developed a resampling method that uses data from wildlife surveys to build isodars in heterogeneous landscapes without having to predefine habitat types. The method consists in randomly placing blocks over the survey area and dividing those blocks in two adjacent sub-blocks of the same size. Animal abundance is then estimated within the two sub-blocks. This process is done 100 times. Different functional forms of isodars can be investigated by relating animal abundance and differences in habitat features between sub-blocks. We applied this method to abundance data of raccoons and striped skunks, two of the main hosts of rabies virus in North America. Habitat selection by raccoons and striped skunks depended on both conspecific abundance and the difference in landscape composition and structure between sub-blocks. When conspecific abundance was low, raccoons and striped skunks favored areas with relatively high proportions of forests and anthropogenic features, respectively. Under high conspecific abundance, however, both species preferred areas with rather large corn-forest edge densities and corn field proportions. Based on random sampling techniques, we provide a robust method that is applicable to a broad range of species, including medium- to large-sized mammals with high mobility. The method is sufficiently flexible to incorporate multiple environmental covariates that can reflect key requirements of the focal species. We thus illustrate how isodar theory can be used with wildlife surveys to assess density-dependent habitat selection over large

  4. Density Functional Theory with Modified Dispersion Correction for Metals Applied to Self-Assembled Monolayers of Thiols on Au(111

    Directory of Open Access Journals (Sweden)

    M. P. Andersson

    2013-01-01

    Full Text Available Using sound physical principles we modify the DFT-D2 atom pairwise semiempirical dispersion correction to density functional theory to work for metallic systems and in particular self-assembled monolayers of thiols on gold surfaces. We test our approximation for two functionals PBE-D and revPBE-D for lattice parameters and cohesive energies for Ni, Pd, Pt, Cu, Ag, and Au, adsorption energies of CO on (111 surfaces of Pd, Pt, Cu, Ag, and Au, and adsorption energy of benzene on Ag(111 and Au(111. Agreement with experimental data is substantially improved. We apply the method to self-assembled monolayers of alkanethiols on Au(111 and find reasonable agreement for PBE-D and revPBE-D for both physisorption of n-alkanethiols as well as dissociative chemisorption of dimethyl disulfide as an Au-adatom-dithiolate complex. By modifying the C6 coefficient for Au, we obtain quantitative agreement for physisorption and chemisorption for both PBE-D and revPBE-D using the same set of parameters. Our results confirm that inclusion of dispersion forces is crucial for any quantitative analysis of the thiol and thiolate bonds to the gold surface using quantum chemical calculations.

  5. Nobel Prize 1992: Rudolph A. Marcus: theory of electron transfer reactions in chemical systems

    International Nuclear Information System (INIS)

    A review of the theory developed by Rudolph A. Marcus is presented, who for his rating to the theory of electron transfer in chemical systems was awarded the Nobel Prize in Chemistry in 1992. Marcus theory has constituted not only a good extension of the use of a spectroscopic principle, but also has provided an energy balance and the application of energy conservation for electron transfer reactions. A better understanding of the reaction coordinate is exposed in terms energetic and establishing the principles that govern the transfer of electrons, protons and some labile small molecular groups as studied at present. Also, the postulates and equations described have established predictive models of reaction time, very useful for industrial environments, biological, metabolic, and others that involve redox processes. Marcus theory itself has also constituted a large contribution to the theory of complex transition

  6. Applying Chemical Imaging Analysis to Improve Our Understanding of Cold Cloud Formation

    Science.gov (United States)

    Laskin, A.; Knopf, D. A.; Wang, B.; Alpert, P. A.; Roedel, T.; Gilles, M. K.; Moffet, R.; Tivanski, A.

    2012-12-01

    The impact that atmospheric ice nucleation has on the global radiation budget is one of the least understood problems in atmospheric sciences. This is in part due to the incomplete understanding of various ice nucleation pathways that lead to ice crystal formation from pre-existing aerosol particles. Studies investigating the ice nucleation propensity of laboratory generated particles indicate that individual particle types are highly selective in their ice nucleating efficiency. This description of heterogeneous ice nucleation would present a challenge when applying to the atmosphere which contains a complex mixture of particles. Here, we employ a combination of micro-spectroscopic and optical single particle analytical methods to relate particle physical and chemical properties with observed water uptake and ice nucleation. Field-collected particles from urban environments impacted by anthropogenic and marine emissions and aging processes are investigated. Single particle characterization is provided by computer controlled scanning electron microscopy with energy dispersive analysis of X-rays (CCSEM/EDX) and scanning transmission X-ray microscopy with near edge X-ray absorption fine structure spectroscopy (STXM/NEXAFS). A particle-on-substrate approach coupled to a vapor controlled cooling-stage and a microscope system is applied to determine the onsets of water uptake and ice nucleation including immersion freezing and deposition ice nucleation as a function of temperature (T) as low as 200 K and relative humidity (RH) up to water saturation. We observe for urban aerosol particles that for T > 230 K the oxidation level affects initial water uptake and that subsequent immersion freezing depends on particle mixing state, e.g. by the presence of insoluble particles. For T air parcel.

  7. Applying Ecodevelopmental Theory and the Theory of Reasoned Action to Understand HIV Risk Behaviors Among Hispanic Adolescents

    OpenAIRE

    Ortega, Johis; Huang, Shi; Prado, Guillermo

    2012-01-01

    HIV/AIDS is listed as one of the top 10 reasons for the death of Hispanics between the ages of 15 and 54 in the United States. This cross sectional, descriptive secondary study proposed that using both the systemic (ecodevelopmental) and the individually focused (theory of reasoned action) theories together would lead to an increased understanding of the risk and protective factors that influence HIV risk behaviors in this population. The sample consisted of 493 Hispanic adolescent 7th and 8t...

  8. Laboratory study to compare the effectiveness of chemical dispersants when applied dilute versus neat

    Energy Technology Data Exchange (ETDEWEB)

    Belore, R.; Ross, S. [S.L. Ross Environmental Research Ltd., Ottawa, ON (Canada)

    2000-07-01

    This study was aimed at comparing the effectiveness of chemical dispersants in neat and dilute form. Two dispersants were selected for this study: Corexit 9500 and Corexit 9527 on Alaska North Slope crude oil. Tests were conducted in the laboratory where the dispersants were applied neat and diluted with salt water. When diluted with salt water in a ratio 1:10, Corexit 9527 did not show a reduction in its effectiveness when used on Alaska North Slope (ANS) crude oil. Corexit 9500, on the other hand, saw its effectiveness on ANS crude oil drastically reduced when diluted with salt water at a ratio 1:10 and 3:10. Since these results are preliminary, the use of diluted Corexit 9500 with salt water in high capacity fire-monitor systems must be carefully considered. Reduced effectiveness of Corexit 9500 could be avoided by using a single-nozzle application in neat form. Further testing was recommended to determine the cause of the reduced efficiency. Some factors to be considered could be the type of oil, method of mixing or delivery of the dispersant, or the contact time between the dispersant and the water carrier. 12 refs., 8 tabs., 5 figs., 1 append.

  9. The Eyring-Stover theory of survival applied to life-span radiation effects studies in animals

    International Nuclear Information System (INIS)

    The Eyring-Stover theory of survival describes the observed biological phenomena of damage and repair as steady-state processes that can be expressed in the formalism of absolute reaction rate theory. The steady-state formulation, rather than that of dynamic equilibrium, is invoked since biological phenomena, in contrast with most chemical and physical phenemena, are time irreversible. The theory is appropriate for calculating life shortening that results from environmental factors such as irradiation since it does not require universality and intrinsicality as to some theories of aging. The theory gives not only midrange mortality rate values but also end-range values, which are difficult to predict empirically. The previously calculated life shortening of mice after external x-irradiation and of beagles after internal irradiation from 239Pu or 226Ra is reviewed; life shortening at low dose levels of 226Ra is presented. 21 refs., 1 tab

  10. H∞ Control Theory Applied to Xenon Control for Load-Following Operation of a Nuclear Reactor

    International Nuclear Information System (INIS)

    A robust controller is designed by applying the H∞ optimal control theory to the xenon control for the load-following operation of a nuclear reactor. The set of reactor model equations for controller design is a stiff system. This singularly perturbed system arises from the interaction of slow dynamics modes (iodine and xenon concentrations) and fast dynamics modes (neutron density, fuel and coolant temperatures). The singular perturbation technique is used to overcome this stiffness problem. The design specifications are incorporated by the frequency weights using the mixed-sensitivity problem approach. The robustness of H∞ control is demonstrated by comparing it with linear quadratic Gaussian (LQG) control in the case of a measurement delay of the power measurement system.Since the gains and phase margins of H∞ control are larger than those of LQG control, the H∞ control is expected to provide excellent stability robustness and performance robustness against external disturbances and noises, model parameter variations, and modeling errors as well as hardware failures. It may also provide a practical design method because the design specifications can be easily implemented by the frequency weights

  11. Applying cognitive load theory to the redesign of a conventional database systems course

    Science.gov (United States)

    Mason, Raina; Seton, Carolyn; Cooper, Graham

    2016-01-01

    Cognitive load theory (CLT) was used to redesign a Database Systems course for Information Technology students. The redesign was intended to address poor student performance and low satisfaction, and to provide a more relevant foundation in database design and use for subsequent studies and industry. The original course followed the conventional structure for a database course, covering database design first, then database development. Analysis showed the conventional course content was appropriate but the instructional materials used were too complex, especially for novice students. The redesign of instructional materials applied CLT to remove split attention and redundancy effects, to provide suitable worked examples and sub-goals, and included an extensive re-sequencing of content. The approach was primarily directed towards mid- to lower performing students and results showed a significant improvement for this cohort with the exam failure rate reducing by 34% after the redesign on identical final exams. Student satisfaction also increased and feedback from subsequent study was very positive. The application of CLT to the design of instructional materials is discussed for delivery of technical courses.

  12. Textures of Superfluid 3He-B in Applied Flow and Comparison with Hydrostatic Theory

    CERN Document Server

    de Graaf, R; Hosio, J J; Heikkinen, P J; Krusius, M

    2011-01-01

    Measurements of the order parameter texture of rotating superfluid 3He-B have been performed as a function of the applied azimuthal counterflow velocity down to temperatures of 0.2Tc. The results are compared to the hydrostatic theory of 3He-B. Good agreement is found at all measured temperatures and rotation velocities when the flow anisotropy contribution to the textural free energy is adjusted. This gives a superfluid energy gap Delta(T) which agrees with that measured by Todoshchenko et al., with Delta(0)=1.97kBTc at 29.0 bar. The B-phase susceptibility, longitudinal resonance frequency, and textural phase transition have been extracted from the measurements as a function of temperature and azimuthal counterflow velocity. Owing to decreasing absorption intensities the present measuring method, based on the line shape analysis of the NMR spectrum, loses its sensitivity with decreasing temperature. However, we find that in practice the measurement of vortex numbers and counterflow velocities is still feasib...

  13. Effectiveness of Anabolic Steroid Preventative Intervention among Gym Users: Applying Theory of Planned Behavior

    Directory of Open Access Journals (Sweden)

    Abbas Moghimbeigi

    2011-07-01

    Full Text Available Background: Use of anabolic androgenic steroids (AAS has been associated with adversephysical and psychiatric effects and it is known as rising problem among youth people. Thisstudy was conducted to evaluate anabolic steroids preventative intervention efficiency amonggym users in Iran and theory of planned behaviour was applied as theoretical framework.Methods: Overall, 120 male gym users participated in this study as intervention and controlgroup. This was a longitudinal randomized pretest - posttest series control group design panelstudy to implement a behaviour modification based intervention to prevent AAS use. Cross -tabulation and t-test by using SPSS statistical package, version 13 was used for the statisticalanalysis.Results: It was found significant improvements in average response for knowledge about sideeffects of AAS (P<0.001, attitude toward, and intention not to use AAS. Additionally afterintervention, the rate of AAS and supplements use was decreased among intervention group.Conclusion: Comprehensive implementation against AAS abuse among gym users and adolescenceswould be effective to improve adolescents’ healthy behaviors and intend them notto use AAS.

  14. Adoption of M-commerce in India: Applying Theory of Planned Behaviour Model

    Directory of Open Access Journals (Sweden)

    SITA MISHRA

    2014-05-01

    Full Text Available Today, with the development in wireless and mobile technologies, Mobile Commerce (m-commerce is expected to make substantial impact on the business landscape. The mobile cellular market is the fastest growing telecommunication market in terms of subscriber numbers and popularity in India. Mobile Commerce market in India is expected to grow at a CAGR of 71.06 percent by the year 2016. The substantial increase of the mobile users is linked with greater adoption for mobile-commerce in India. At present, Indian users indulge in mobile purchases for low value transactions such as entertainment services, games, and music downloads. Mobile commerce is quite popular in the developed countries but in India it is in nascent stage and yet to take off. This study captures users’ acceptance behaviour towards M-commerce by applying theory of planned behaviour (TPB model developed by Ajzen (1991. Results indicate that attitude and perceived behavioural control have positive and significant impact on individual’s intention while subjective norm has a positive but not significant impact on intention. Further, intention is found to be significantly and positively related with behaviour.

  15. Multivariable control theory applied to hierarchial attitude control for planetary spacecraft

    Science.gov (United States)

    Boland, J. S., III; Russell, D. W.

    1972-01-01

    Multivariable control theory is applied to the design of a hierarchial attitude control system for the CARD space vehicle. The system selected uses reaction control jets (RCJ) and control moment gyros (CMG). The RCJ system uses linear signal mixing and a no-fire region similar to that used on the Skylab program; the y-axis and z-axis systems which are coupled use a sum and difference feedback scheme. The CMG system uses the optimum steering law and the same feedback signals as the RCJ system. When both systems are active the design is such that the torques from each system are never in opposition. A state-space analysis was made of the CMG system to determine the general structure of the input matrices (steering law) and feedback matrices that will decouple the axes. It is shown that the optimum steering law and proportional-plus-rate feedback are special cases. A derivation of the disturbing torques on the space vehicle due to the motion of the on-board television camera is presented. A procedure for computing an upper bound on these torques (given the system parameters) is included.

  16. Calculation of liquid-liquid equilibrium of aqueous two-phase systems using a chemical-theory-based excess Gibbs energy model

    Directory of Open Access Journals (Sweden)

    Pessôa Filho P. A.

    2004-01-01

    Full Text Available Mixtures containing compounds that undergo hydrogen bonding show large deviations from ideal behavior. These deviations can be accounted for through chemical theory, according to which the formation of a hydrogen bond can be treated as a chemical reaction. This chemical equilibrium needs to be taken into account when applying stability criteria and carrying out phase equilibrium calculations. In this work, we illustrate the application of the stability criteria to establish the conditions under which a liquid-phase split may occur and the subsequent calculation of liquid-liquid equilibrium using a chemical-theory-modified Flory-Huggins equation to describe the non ideality of aqueous two-phase systems composed of poly(ethylene glycol and dextran. The model was found to be able to correlate ternary liquid-liquid diagrams reasonably well by simple adjustment of the polymer-polymer binary interaction parameter.

  17. Theory and design of broadband matching networks applied electricity and electronics

    CERN Document Server

    Chen, Wai-Kai

    1976-01-01

    Theory and Design of Broadband Matching Networks centers on the network theory and its applications to the design of broadband matching networks and amplifiers. Organized into five chapters, this book begins with a description of the foundation of network theory. Chapter 2 gives a fairly complete exposition of the scattering matrix associated with an n-port network. Chapter 3 considers the approximation problem along with a discussion of the approximating functions. Chapter 4 explains the Youla's theory of broadband matching by illustrating every phase of the theory with fully worked out examp

  18. Power optimization of chemically driven heat engine based on first and second order reaction kinetic theory and probability theory

    Science.gov (United States)

    Zhang, Lei; Chen, Lingen; Sun, Fengrui

    2016-03-01

    The finite-time thermodynamic method based on probability analysis can more accurately describe various performance parameters of thermodynamic systems. Based on the relation between optimal efficiency and power output of a generalized Carnot heat engine with a finite high-temperature heat reservoir (heat source) and an infinite low-temperature heat reservoir (heat sink) and with the only irreversibility of heat transfer, this paper studies the problem of power optimization of chemically driven heat engine based on first and second order reaction kinetic theory, puts forward a model of the coupling heat engine which can be run periodically and obtains the effects of the finite-time thermodynamic characteristics of the coupling relation between chemical reaction and heat engine on the power optimization. The results show that the first order reaction kinetics model can use fuel more effectively, and can provide heat engine with higher temperature heat source to increase the power output of the heat engine. Moreover, the power fluctuation bounds of the chemically driven heat engine are obtained by using the probability analysis method. The results may provide some guidelines for the character analysis and power optimization of the chemically driven heat engines.

  19. An effective correlated mean-field theory applied in the spin-1/2 Ising ferromagnetic model

    Energy Technology Data Exchange (ETDEWEB)

    Roberto Viana, J.; Salmon, Octávio R. [Universidade Federal do Amazonas – UFAM, Manaus 69077-000, AM (Brazil); Ricardo de Sousa, J. [Universidade Federal do Amazonas – UFAM, Manaus 69077-000, AM (Brazil); National Institute of Science and Technology for Complex Systems, Universidade Federal do Amazonas, 3000, Japiim, 69077-000 Manaus, AM (Brazil); Neto, Minos A.; Padilha, Igor T. [Universidade Federal do Amazonas – UFAM, Manaus 69077-000, AM (Brazil)

    2014-11-15

    We developed a new treatment for mean-field theory applied in spins systems, denominated effective correlated mean-field (ECMF). We apply this theory to study the spin-1/2 Ising ferromagnetic model with nearest-neighbor interactions on a square lattice. We use clusters of finite sizes and study the criticality of the ferromagnetic system, where we obtain a convergence of critical temperature for the value k{sub B}T{sub c}/J≃2.27905±0.00141. Also the behavior of magnetic and thermodynamic properties, using the condition of minimum energy of the physical system is obtained. - Highlights: • We developed spin models to study real magnetic systems. • We study the thermodynamic and magnetic properties of the ferromagnetism. • We enhanced a mean-field theory applied in spins models.

  20. An effective correlated mean-field theory applied in the spin-1/2 Ising ferromagnetic model

    International Nuclear Information System (INIS)

    We developed a new treatment for mean-field theory applied in spins systems, denominated effective correlated mean-field (ECMF). We apply this theory to study the spin-1/2 Ising ferromagnetic model with nearest-neighbor interactions on a square lattice. We use clusters of finite sizes and study the criticality of the ferromagnetic system, where we obtain a convergence of critical temperature for the value kBTc/J≃2.27905±0.00141. Also the behavior of magnetic and thermodynamic properties, using the condition of minimum energy of the physical system is obtained. - Highlights: • We developed spin models to study real magnetic systems. • We study the thermodynamic and magnetic properties of the ferromagnetism. • We enhanced a mean-field theory applied in spins models

  1. Applying theory of planned behavior to predict exercise maintenance in sarcopenic elderly

    Directory of Open Access Journals (Sweden)

    Ahmad MH

    2014-09-01

    Full Text Available Mohamad Hasnan Ahmad,1 Suzana Shahar,2 Nur Islami Mohd Fahmi Teng,2 Zahara Abdul Manaf,2 Noor Ibrahim Mohd Sakian,3 Baharudin Omar41Centre of Nutrition Epidemiology Research, Institute of Public Health, Ministry of Health, Kuala Lumpur, Malaysia; 2Dietetics Program, 3Occupational Therapy Program, 4Department of Biomedical Sciences, Faculty of Health Sciences, Universiti Kebangsaan Malaysia, Kuala Lumpur, Malaysia Abstract: This study aimed to determine the factors associated with exercise behavior based on the theory of planned behavior (TPB among the sarcopenic elderly people in Cheras, Kuala ­Lumpur. A total of 65 subjects with mean ages of 67.5±5.2 (men and 66.1±5.1 (women years participated in this study. Subjects were divided into two groups: 1 exercise group (n=34; 25 men, nine women; and 2 the control group (n=31; 22 men, nine women. Structural equation modeling, based on TPB components, was applied to determine specific factors that most contribute to and predict actual behavior toward exercise. Based on the TPB’s model, attitude (ß=0.60 and perceived behavioral control (ß=0.24 were the major predictors of intention to exercise among men at the baseline. Among women, the subjective norm (ß=0.82 was the major predictor of intention to perform the exercise at the baseline. After 12 weeks, attitude (men’s, ß=0.68; women’s, ß=0.24 and subjective norm (men’s, ß=0.12; women’s, ß=0.87 were the predictors of the intention to perform the exercise. “Feels healthier with exercise” was the specific factor to improve the intention to perform and to maintain exercise behavior in men (ß=0.36 and women (ß=0.49. “Not motivated to perform exercise” was the main barrier among men’s intention to exercise. The intention to perform the exercise was able to predict actual behavior regarding exercise at the baseline and at 12 weeks of an intervention program. As a conclusion, TPB is a useful model to determine and

  2. Adaptive Neuro-Fuzzy Inference System Applied QSAR with Quantum Chemical Descriptors for Predicting Radical Scavenging Activities of Carotenoids

    OpenAIRE

    Changho Jhin; Keum Taek Hwang

    2015-01-01

    One of the physiological characteristics of carotenoids is their radical scavenging activity. In this study, the relationship between radical scavenging activities and quantum chemical descriptors of carotenoids was determined. Adaptive neuro-fuzzy inference system (ANFIS) applied quantitative structure-activity relationship models (QSAR) were also developed for predicting and comparing radical scavenging activities of carotenoids. Semi-empirical PM6 and PM7 quantum chemical calculations were...

  3. Effective Polyakov loop models for QCD-like theories at finite chemical potential

    CERN Document Server

    Scior, Philipp

    2016-01-01

    We study genuine finite density effects in QCD-like theories with three-dimensional Polyakov-loop effective theories for heavy quarks. These are derived from the full QCD-like theories by combined strong-coupling and hopping expansions. In particular, we investigate the cold and dense regimes of phase diagrams where we expect to find Bose-Einstein-condensation of diquark baryons or a fermionic first-order liquid-gas transition, depending on the gauge group of the theory. In two-color QCD, for example, we observe evidence of a continuous zero-temperature transition to finite diquark density when the quark chemical potential $\\mu$ reaches half the diquark mass, i.e. without binding energy. In G$_2$-QCD we observe, in addition to this "Silver Blaze" onset of diquark density, a second transition in the density towards an exponential increase by roughly $3\\mu/T$ corresponding to a finite density of G$_2$-nucleons.

  4. COSMO-RSC: Second-Order Quasi-Chemical Theory Recovering Local Surface Correlation Effects.

    Science.gov (United States)

    Klamt, A

    2016-03-31

    The conductor-like screening model for realistic solvation (COSMO-RS) was introduced 20 years ago and meanwhile has become an important tool for the prediction of fluid phase equilibrium properties. Starting from quantum chemical information about the surface polarity of solutes and solvents, it solves the statistical thermodynamics of molecules in liquid phases by the very efficient approximation of independently pairwise interacting surfaces, which meanwhile was shown to be equivalent to Guggenheim's quasi-chemical theory. One of the basic limitations of COSMO-RS, as of any quasi-chemical model, is the neglect of neighbor information, i.e., of local correlations of surface types on the molecular surface. In this paper we present the completely novel concept of using the first-order COSMO-RS contact probabilities for the construction of local surface correlation functions. These are fed as an entropic correction for the pair interactions into a second COSMO-RS self-consistency loop, which yields new contact probabilities, enthalpies, free energies and activity coefficients recovering much of the originally lost neighbor effects. By a novel analytic correction for concentration dependent interactions, the resulting activity coefficients remain exactly Gibbs-Duhem consistent. The theory is demonstrated on the example of a lattice Monte Carlo fluid of dimerizing pseudomolecules. In this showcase the strong deviations of the lattice Monte Carlo fluid from quasi-chemical theory are almost perfectly reproduced by COSMO-RSC. PMID:26963690

  5. Applying the Theory of the Firm to Examine a Technology Startup at the Investment Stage

    Directory of Open Access Journals (Sweden)

    Michael Ayukawa

    2012-05-01

    Full Text Available The investment stage of a new technology firm is when resources, opportunities, investors, and early customers first converge. Currently, technology entrepreneurs make many expensive mistakes. They invest in assets and develop capabilities that prove to have limited value. They take too long to discover and validate the product-market fit for their firms during the investment stage and run out of time and money. Understanding how theory can help entrepreneurs make decisions during the investment stage is important to accelerate new-firm formation and growth as well as to reduce the uncertainty of founders and stakeholders of technology firms. This article introduces a model developed to examine deal making during the investment stage of a new technology firm. It is an extension of a model of lateral firm scope proposed by Oliver Hart and Bengt Holmstrom. The extensions come from considering a technology firm as being both a deal-making entity and a pool of resources during the investment stage. A deal is the result of a decision the entrepreneur and others make to coordinate (i.e., work together to achieve a common objective. Benefits from a deal include cash profits for the firm and private benefits for the entrepreneur. This extended model is then applied to examine the author’s firm which is still in the investment stage. Application of the extended model to a real-life situation generated two important insights: i when private benefits include learning from experimentation, the number of deals increases and ii at the start of the investment stage, private benefits drive deal-making, whereas at the end of the investment stage, cash profits derived from asset ownership drive deal-making.

  6. Applying theory of planned behavior to predict exercise maintenance in sarcopenic elderly.

    Science.gov (United States)

    Ahmad, Mohamad Hasnan; Shahar, Suzana; Teng, Nur Islami Mohd Fahmi; Manaf, Zahara Abdul; Sakian, Noor Ibrahim Mohd; Omar, Baharudin

    2014-01-01

    This study aimed to determine the factors associated with exercise behavior based on the theory of planned behavior (TPB) among the sarcopenic elderly people in Cheras, Kuala Lumpur. A total of 65 subjects with mean ages of 67.5±5.2 (men) and 66.1±5.1 (women) years participated in this study. Subjects were divided into two groups: 1) exercise group (n=34; 25 men, nine women); and 2) the control group (n=31; 22 men, nine women). Structural equation modeling, based on TPB components, was applied to determine specific factors that most contribute to and predict actual behavior toward exercise. Based on the TPB's model, attitude (β=0.60) and perceived behavioral control (β=0.24) were the major predictors of intention to exercise among men at the baseline. Among women, the subjective norm (β=0.82) was the major predictor of intention to perform the exercise at the baseline. After 12 weeks, attitude (men's, β=0.68; women's, β=0.24) and subjective norm (men's, β=0.12; women's, β=0.87) were the predictors of the intention to perform the exercise. "Feels healthier with exercise" was the specific factor to improve the intention to perform and to maintain exercise behavior in men (β=0.36) and women (β=0.49). "Not motivated to perform exercise" was the main barrier among men's intention to exercise. The intention to perform the exercise was able to predict actual behavior regarding exercise at the baseline and at 12 weeks of an intervention program. As a conclusion, TPB is a useful model to determine and to predict maintenance of exercise in the sarcopenic elderly. PMID:25258524

  7. Applying Portfolio Theory to EU Electricity Planning and Policy-Making

    Energy Technology Data Exchange (ETDEWEB)

    Awerbuch, Shimon; Berger, Martin

    2003-02-01

    This study introduces mean-variance portfolio theory and evaluates its potential application to the development of efficient (optimal) European Union (EU-15) generating portfolios that enhance energy security and diversification objectives. The analysis extends to European countries the previous work done by Awerbuch in the US, and applies a significantly more detailed portfolio model that reflects the risk of the relevant generating cost streams: fuel, operation and maintenance and construction period costs. It illustrates the portfolio effects of different generating mixes. The study offers preliminary findings on the effects of including more renewable energy sources in the typical EU portfolio mix and suggests interesting directions for further study. The study arises from the perception that these standard, finance-oriented analyses may offer valuable enhancements to energy planning, and concepts of energy security and diversity. Clearly the combination of better portfolio construction and more accurate pricing should lead to more optimal decisions in the round. This study, therefore, represents an effort to complement traditional approaches and point researchers and planners into new territory. The results generally indicate that the existing and projected EU generating mixes are sub optimal - though slightly - from a risk-return perspective, which implies that feasible portfolios with lower cost and risk exist. These can be developed by adjusting the conventional mix and by including larger shares of wind or similar renewable technologies. The results of the portfolio analysis suggest that fixed cost technologies such as renewables must be a part of any efficient generating portfolio. Our assessment of all technologies is limited to risk and cost measures, although other benefits, including low externality costs and sustainability, are often cited for renewables.

  8. Applying the Theory of Planned Behavior in Predicting Proenvironmental Behaviour: The Case of Energy Conservation

    OpenAIRE

    Octav-Ionuţ Macovei

    2015-01-01

    This paper aims to propose and validate a model based on the Theory of Planned Behavior in order to explain consumers’ pro-environmental behaviour regarding energy conservation. The model was constructed using the five variables from Ajzen’s Theory of Planned Behavior (TPB) (behaviour, intention, perceived behavioural control, subjective norms and attitude) to which a variable adapted from Schwartz’s Norm Activation Theory (NAT) was added (“awareness of the consequences and the need”) in orde...

  9. An empirical test of the Theory of Planned Behaviour applied to contraceptive use in rural Uganda.

    Science.gov (United States)

    Kiene, Susan M; Hopwood, Sarah; Lule, Haruna; Wanyenze, Rhoda K

    2014-12-01

    There is a high unmet need for contraceptives in developing countries such as Uganda, with high population growth, where efforts are needed to promote family planning and contraceptive use. Despite this high need, little research has investigated applications of health-behaviour-change theories to contraceptive use among this population. This study tested the Theory of Planned Behaviour's ability to predict contraceptive-use-related behaviours among post-partum women in rural Uganda. Results gave modest support to the theory's application and suggest an urgent need for improved theory-based interventions to promote contraceptive use in the populations of developing countries. PMID:23928989

  10. Predicting the Future: Opportunities and Challenges for the Chemical Industry to Apply 21st-Century Toxicity Testing

    OpenAIRE

    Settivari, Raja S; Ball, Nicholas; Murphy, Lynea; Rasoulpour, Reza; Boverhof, Darrell R; Carney, Edward W

    2015-01-01

    Interest in applying 21st-century toxicity testing tools for safety assessment of industrial chemicals is growing. Whereas conventional toxicology uses mainly animal-based, descriptive methods, a paradigm shift is emerging in which computational approaches, systems biology, high-throughput in vitro toxicity assays, and high-throughput exposure assessments are beginning to be applied to mechanism-based risk assessments in a time- and resource-efficient fashion. Here we describe recent advances...

  11. A density functional theory-based chemical potential equalisation approach to molecular polarizability

    Indian Academy of Sciences (India)

    Amita Wadehra; Swapan K Ghosh

    2005-09-01

    The electron density changes in molecular systems in the presence of external electric fields are modeled for simplicity in terms of the induced charges and dipole moments at the individual atomic sites. A chemical potential equalisation scheme is proposed for the calculation of these quantities and hence the dipole polarizability within the framework of density functional theory based linear response theory. The resulting polarizability is expressed in terms of the contributions from individual atoms in the molecule. A few illustrative numerical calculations are shown to predict the molecular polarizabilities in good agreement with available results. The usefulness of the approach to the calculation of intermolecular interaction needed for computer simulation is highlighted.

  12. Concept of chemical bond and aromaticity based on quantum information theory

    CERN Document Server

    Szilvási, T; Legeza, Ö

    2015-01-01

    Quantum information theory (QIT) emerged in physics as standard technique to extract relevant information from quantum systems. It has already contributed to the development of novel fields like quantum computing, quantum cryptography, and quantum complexity. This arises the question what information is stored according to QIT in molecules which are inherently quantum systems as well. Rigorous analysis of the central quantities of QIT on systematic series of molecules offered the introduction of the concept of chemical bond and aromaticity directly from physical principles and notions. We identify covalent bond, donor-acceptor dative bond, multiple bond, charge-shift bond, and aromaticity indicating unified picture of fundamental chemical models from ab initio.

  13. Set Theory Applied to Uniquely Define the Inputs to Territorial Systems in Emergy Analyses

    Science.gov (United States)

    The language of set theory can be utilized to represent the emergy involved in all processes. In this paper we use set theory in an emergy evaluation to ensure an accurate representation of the inputs to territorial systems. We consider a generic territorial system and we describ...

  14. A Computational Theory of Selection by Consequences Applied to Concurrent Schedules

    Science.gov (United States)

    McDowell, J. J.; Caron, Marcia L.; Kulubekova, Saule; Berg, John P.

    2008-01-01

    Virtual organisms animated by a computational theory of selection by consequences responded on symmetrical and asymmetrical concurrent schedules of reinforcement. The theory instantiated Darwinian principles of selection, reproduction, and mutation such that a population of potential behaviors evolved under the selection pressure exerted by…

  15. Sociocultural Theory Applied to Second Language Learning: Collaborative Learning with Reference to the Chinese Context

    Science.gov (United States)

    Dongyu, Zhang; Fanyu, B.; Wanyi, Du

    2013-01-01

    This paper discusses the sociocultural theory (SCT). In particular, three significant concepts of Vyogtsky's theory: self-regulation, the Zone of Proximal Development (ZPD), and scaffolding all of which have been discussed in numerous second language acquisition (SLA) and second language learning (SLL) research papers. These concepts lay the…

  16. Building and Applying "Insularity Theory": Review on Knapp's Prehistoric and Protohistoric Cyprus, 2008.

    Science.gov (United States)

    Katsarou-Tzeveleki, Stella

    on the search for the exception or difference in material culture as the secure way to describe any certain cultural identity. When Knapp applies his theory to Cyprus, he divides the period under examination into two general chronological horizons, and introduces two interesting neologisms: the prehistoric Bronze Age (down to 1650) and the protohistoric Bronze Age (1650-10th century BC), the conventional boundary between them being the appearance of literary sources. Unfortunately, we find that there is no reference to the Chalcolithic, Neolithic and Epipalaeolithic prehistory of Cyprus, since he axiomatically takes the end of the Cypriot Chalcolithic (the Philia culture) as a point of catalytic social change. I believe, however, that one thought (and here we have a challenge to future research) is missing: the contribution made by the earlier societies of the island to the formation of its later tradition, since Knapp himself repeatedly accepts in his book the historical-comparative dimension of identity in the long term, and ultimately resorts to hybridization, in which the local tradition contributes equally as the intrusive factors do. I welcome the distinction of the Bronze Age in prehistoric and protohistoric. Concerning the term protohistory, familiar in Cypriot archaeology since Peltenburg (1982), I strongly recommend it to Greek archaeologists who have enough textual evidence to finally decide to distinguish the proto-literary Late Bronze Age from the vast depths of the Early-Middle Bronze Age, Neolithic and Palaeolithic prehistory of Greece. As for the prehistoric Bronze Age of Cyprus (Late Chalcolithic-1650 BC), Knapp adopts a social/socio-economic approach that involves aspects of elite formation, copper production and exchange, gender representations and individuality. He eschews references to evolutionary typologies and revises Webb and Frankel's (1999) theory of direct migration or colonization from Anatolia, in favour of hybridization, repeating that

  17. A generalised chemical precipitation modelling approach in wastewater treatment applied to calcite.

    Science.gov (United States)

    Mbamba, Christian Kazadi; Batstone, Damien J; Flores-Alsina, Xavier; Tait, Stephan

    2015-01-01

    Process simulation models used across the wastewater industry have inherent limitations due to over-simplistic descriptions of important physico–chemical reactions, especially for mineral solids precipitation. As part of the efforts towards a larger Generalized Physicochemical Modelling Framework, the present study aims to identify a broadly applicable precipitation modelling approach. The study uses two experimental platforms applied to calcite precipitating from synthetic aqueous solutions to identify and validate the model approach. Firstly, dynamic pH titration tests are performed to define the baseline model approach. Constant Composition Method (CCM) experiments are then used to examine influence of environmental factors on the baseline approach. Results show that the baseline model should include precipitation kinetics (not be quasi-equilibrium), should include a 1st order effect of the mineral particulate state (Xcryst) and, for calcite, have a 2nd order dependency (exponent n = 2.05 ± 0.29) on thermodynamic supersaturation (σ). Parameter analysis indicated that the model was more tolerant to a fast kinetic coefficient (kcryst) and so, in general, it is recommended that a large kcryst value be nominally selected where insufficient process data is available. Zero seed (self nucleating) conditions were effectively represented by including arbitrarily small amounts of mineral phase in the initial conditions. Both of these aspects are important for wastewater modelling, where knowledge of kinetic coefficients is usually not available, and it is typically uncertain which precipitates are actually present. The CCM experiments confirmed the baseline model, particularly the dependency on supersaturation. Temperature was also identified as an influential factor that should be corrected for via an Arrhenius-style correction of kcryst. The influence of magnesium (a common and representative added impurity) on kcryst was found to be significant but was considered

  18. Answer First: Applying the Heuristic-Analytic Theory of Reasoning to Examine Student Intuitive Thinking in the Context of Physics

    Science.gov (United States)

    Kryjevskaia, Mila; Stetzer, MacKenzie R.; Grosz, Nathaniel

    2014-01-01

    We have applied the heuristic-analytic theory of reasoning to interpret inconsistencies in student reasoning approaches to physics problems. This study was motivated by an emerging body of evidence that suggests that student conceptual and reasoning competence demonstrated on one task often fails to be exhibited on another. Indeed, even after…

  19. Case Study: Applying the Theory of Planned Behavior as Interventions to Increase Sponsored Project Proposal Submissions from Liberal Arts Faculty

    Science.gov (United States)

    Hartmann, Anita

    2011-01-01

    In the current economic climate, many colleges and universities face similar challenges: the need to increase external sponsorship for research activities and the need to benefit from additional indirect cost recovery. Preparing funding proposals for submission to sponsors is a faculty behavior that can be modified by applying behavioral theory to…

  20. The Application of Mechanical-Chemical Corrosion Theory in Downhole Tubing CO2 Corrosion Research

    OpenAIRE

    2015-01-01

    Indoor simulating experiment is a main method for oil field CO2 corrosion research. Experimental parameters are very important for an accurate simulation. Based on the mechanical-chemical corrosion theory, the external load may be possible to accelerate the corrosion rate. However, the influence of N2 pressure on CO2 corrosion during the simulating experiment is negligible. Because the coupon stress induced by additional N2 pressure is very low, therefore, the N2 adding procedure can be cance...

  1. Applying Expectancy Theory to residency training: proposing opportunities to understand resident motivation and enhance residency training.

    Science.gov (United States)

    Shweiki, Ehyal; Martin, Niels D; Beekley, Alec C; Jenoff, Jay S; Koenig, George J; Kaulback, Kris R; Lindenbaum, Gary A; Patel, Pankaj H; Rosen, Matthew M; Weinstein, Michael S; Zubair, Muhammad H; Cohen, Murray J

    2015-01-01

    Medical resident education in the United States has been a matter of national priority for decades, exemplified initially through the Liaison Committee for Graduate Medical Education and then superseded by the Accreditation Council for Graduate Medical Education. A recent Special Report in the New England Journal of Medicine, however, has described resident educational programs to date as prescriptive, noting an absence of innovation in education. Current aims of contemporary medical resident education are thus being directed at ensuring quality in learning as well as in patient care. Achievement and work-motivation theories attempt to explain people's choice, performance, and persistence in tasks. Expectancy Theory as one such theory was reviewed in detail, appearing particularly applicable to surgical residency training. Correlations between Expectancy Theory as a work-motivation theory and residency education were explored. Understanding achievement and work-motivation theories affords an opportunity to gain insight into resident motivation in training. The application of Expectancy Theory in particular provides an innovative perspective into residency education. Afforded are opportunities to promote the development of programmatic methods facilitating surgical resident motivation in education. PMID:25995656

  2. Field theory methods applied for the study of superconductivity in one-dimensional systems

    International Nuclear Information System (INIS)

    It is shown that the Froehlich's hamiltonian in one spatial dimension is identical to that of an exactly solvable field Theory. The spectrum of the theory is computed. A critical coupling is found above which the system becomes unstable, indicating a superconducting transition. It is also proposed and investigated a renormalizable relativistic field theory model in two space-time dimensions, with quartic self-interaction among N species of fermions, which undergoes dynamical generation of a superconducting gap and is asymptotically free. A finite temperature is introduced and, for N -> ∞ a critical value Tc is found above which the gap vanishes. (author)

  3. The Harmony of Physics, Mathematics, and Music: A discovery in mathematical music theory is found to apply in physics

    Science.gov (United States)

    Krantz, Richard; Douthett, Jack

    2009-10-01

    Although it is common practice to borrow tools from mathematics to apply to physics or music, it is unusual to use tools developed in music theory to mathematically describe physical phenomena. So called ``Maximally Even Set'' theory fits this unusual case. In this poster, we summarize, by example, the theory of Maximally Even (ME) sets and show how this formalism leads to the distribution of black and white keys on the piano keyboard. We then show how ME sets lead to a generalization of the well-known ``Cycle-of-Fifths'' in music theory. Subsequently, we describe ordering in one-dimensional spin-1/2 anti-ferromagnets using ME sets showing that this description leads to a fractal ``Devil's Staircase'' magnetic phase diagram. Finally, we examine an extension of ME sets, ``Iterated Maximally Even'' sets that describes chord structure in music.

  4. Development of a Procedure to Apply Detailed Chemical Kinetic Mechanisms to CFD Simulations as Post Processing

    DEFF Research Database (Denmark)

    Skjøth-Rasmussen, Martin Skov; Glarborg, Peter; Jensen, Anker;

    2003-01-01

    It is desired to make detailed chemical kinetic mechanisms applicable to the complex geometries of practical combustion devices simulated with computational fluid dynamics tools. This work presents a novel general approach to combining computational fluid dynamics and a detailed chemical kinetic...... mechanism. It involves post-processing of data extracted from computational fluid dynamics simulations. Application of this approach successfully describes combustion chemistry in a standard swirl burner, the so-called Harwell furnace. Nevertheless, it needs validation against more complex combustion models...

  5. Diversity-Oriented Synthetic Strategies Applied to Cancer Chemical Biology and Drug Discovery

    OpenAIRE

    Ian Collins; Jones, Alan M.

    2014-01-01

    How can diversity-oriented strategies for chemical synthesis provide chemical tools to help shape our understanding of complex cancer pathways and progress anti-cancer drug discovery efforts? This review (surveying the literature from 2003 to the present) considers the applications of diversity-oriented synthesis (DOS), biology-oriented synthesis (BIOS) and associated strategies to cancer biology and drug discovery, summarising the syntheses of novel and often highly complex scaffolds from p...

  6. Multivalley effective mass theory for donors in Si under applied stress

    International Nuclear Information System (INIS)

    An effective mass theory is presented for donors in Si subject to a unaxial stress along the (100) direction. An expression for the donor ground state energy suitable for variational calculation is presented, taking into account the Umklapp terms which are neglected in the conventional effective mass theory. The effect of stress on the conduction band valleys is handled as valley repopulation effect on the lines of Wilson and Feher. (author)

  7. Sociocultural Theory Applied to Second Language Learning: Collaborative Learning with Reference to the Chinese Context

    OpenAIRE

    Dongyu Zhang; Yu Fan; Wanyi Du

    2013-01-01

    This paper discusses the sociocultural theory (SCT). In particular, three significant concepts of Vyogtsky’s theory: self-regulation, the Zone of Proximal Development (ZPD), and scaffolding all of which have been discussed in numerous second language acquisition (SLA) and second language learning (SLL) research papers. These concepts lay the psychological foundation for collaborative learning, the subject of this paper. This publication aims to examine SCT by assessing collaborative learning ...

  8. Applying attachment theory to effective practice with hard-to-reach youth: the AMBIT approach

    OpenAIRE

    Bevington, D.; Fuggle, P.; Fonagy, P.

    2015-01-01

    Adolescent Mentalization-Based Integrative Treatment (AMBIT) is a developing approach to working with "hard-to-reach" youth burdened with multiple co-occurring morbidities. This article reviews the core features of AMBIT, exploring applications of attachment theory to understand what makes young people "hard to reach," and provide routes toward increased security in their attachment to a worker. Using the theory of the pedagogical stance and epistemic ("pertaining to knowledge") trust, we sho...

  9. An Empirical Test of the Theory of Planned Behaviour Applied to Contraceptive Use in Rural Uganda

    OpenAIRE

    Kiene, Susan M.; Hopwood, Sarah; Lule, Haruna; Wanyenze, Rhoda K

    2013-01-01

    There is a high unmet need for contraceptives in developing countries such as Uganda, with high population growth, where efforts are needed to promote family planning and contraceptive use. Despite this high need, little research has investigated applications of health behaviour change theories to contraceptive use amongst this population. The present study tested the Theory of Planned Behaviour’s ability to predict contraceptive use-related behaviours among postpartum women in rural Uganda. ...

  10. Effect of Multiple Intelligence Theory Applied for Reproduction Systems on Student Academic Success

    OpenAIRE

    Kurt, Murat; Aysel TEMELLİ

    2011-01-01

    The aim of this study is to assess the effect of biology teaching based on multiple intelligence theory, on academic success of students. Study group was selected from 10th grade science students of Erzurum Boydak Anadolu Lisesi in the 2008-2009 academic years. One group of students receiving classical teaching was chosen as control, while a second group receiving multiple intelligence theory based teaching was chosen as experiment group. Reproduction System Success Test was used to determine...

  11. A COMPUTATIONAL THEORY OF SELECTION BY CONSEQUENCES APPLIED TO CONCURRENT SCHEDULES

    OpenAIRE

    McDowell, J. J; Caron, Marcia L; Kulubekova, Saule; Berg, John P

    2008-01-01

    Virtual organisms animated by a computational theory of selection by consequences responded on symmetrical and asymmetrical concurrent schedules of reinforcement. The theory instantiated Darwinian principles of selection, reproduction, and mutation such that a population of potential behaviors evolved under the selection pressure exerted by reinforcement from the environment. The virtual organisms' steady-state behavior was well described by the power function matching equation, and the param...

  12. Analytical methods applied to the study of lattice gauge and spin theories

    International Nuclear Information System (INIS)

    A study of interactions between quarks and gluons is presented. Certain difficulties of the quantum chromodynamics to explain the behaviour of quarks has given origin to the technique of lattice gauge theories. First the phase diagrams of the discrete space-time theories are studied. The analysis of the phase diagrams is made by numerical and analytical methods. The following items were investigated and studied: a) A variational technique was proposed to obtain very accurated values for the ground and first excited state energy of the analyzed theory; b) A mean-field-like approximation for lattice spin models in the link formulation which is a generalization of the mean-plaquette technique was developed; c) A new method to study lattice gauge theories at finite temperature was proposed. For the first time, a non-abelian model was studied with analytical methods; d) An abelian lattice gauge theory with fermionic matter at the strong coupling limit was analyzed. Interesting results applicable to non-abelian gauge theories were obtained. (M.E.L.)

  13. The interacting boson model, BSC-RPA theory and the theory of pairing interactions applied to Ge nuclei

    International Nuclear Information System (INIS)

    The low lying states and especialy the extraordinary behaviour of the first excited O+ state as a function of neutron number in the sequence of nuclei, 68Ge, 70Ge, 72Ge, 74Ge, 76Ge, are described (except for 76Ge) by introducing a s'-boson into the interacting boson model (IBM) which usually involves only s- and d-bosons. This introduction could be understood by considering results from BCS-RPA calculations in the neutron configuration only. BCS-RPA theory is, however, shown to be a poor approximation in the case under consideration. Results from the exact diagonalisation of the Hamiltonian for the charge independant pairing interaction in both the proton and neutron configuration are discussed. 7 figs., 2 tabs., 21 refs

  14. Applying surrogates and indicators to assess removal efficiency of trace organic chemicals during chemical oxidation of wastewaters.

    Science.gov (United States)

    Dickenson, Eric R V; Drewes, Jörg E; Sedlak, David L; Wert, Eric C; Snyder, Shane A

    2009-08-15

    To respond to concerns associated with wastewater-derived contaminants water utilities are looking for new approaches for monitoring trace organic chemicals in conventional and advanced water treatment processes. This study examines the use of a combination of surrogate parameters and indicator compounds tailored to monitor the removal efficiency of advanced oxidation processes employed by treatment plants engaged in indirect potable water reuse programs. Potential surrogate parameters and indicator compounds, identified by reviewing previous publications and classified by their structural properties, were tested in pilot- and full-scale treatment systems. Dilantin, DEET, meprobamate, and iopromide are good indicators to assess optimized oxidation conditions while ozonating tertiary-treated wastewaters. UVA reduction, ozone byproduct formation, such as simple organic acids, and ozone exposure correlated with "sweet spot" compounds, where ozone exposure correlated with trace organic removal across five tertiary-treated wastewaters. Findings indicate that the proposed framework can serve as a conservative monitoring approach for advanced oxidation processes as well as other indirect potable reuse processes to ensure proper removal of identified and unidentified wastewater-derived organic contaminants, to detect failures in system performance, and is protective of public health. PMID:19746720

  15. Applying Expectancy Theory to residency training: proposing opportunities to understand resident motivation and enhance residency training

    Directory of Open Access Journals (Sweden)

    Shweiki E

    2015-04-01

    Full Text Available Ehyal Shweiki,1 Niels D Martin,2 Alec C Beekley,1 Jay S Jenoff,1 George J Koenig,1 Kris R Kaulback,1 Gary A Lindenbaum,1 Pankaj H Patel,1 Matthew M Rosen,1 Michael S Weinstein,1 Muhammad H Zubair,2 Murray J Cohen1 1Department of Surgery, Thomas Jefferson University Hospital, Philadelphia, PA, USA; 2Department of Surgery, Perelman School of Medicine at the University of Pennsylvania, Philadelphia, PA, USA Abstract: Medical resident education in the United States has been a matter of national priority for decades, exemplified initially through the Liaison Committee for Graduate Medical Education and then superseded by the Accreditation Council for Graduate Medical Education. A recent Special Report in the New England Journal of Medicine, however, has described resident educational programs to date as prescriptive, noting an absence of innovation in education. Current aims of contemporary medical resident education are thus being directed at ensuring quality in learning as well as in patient care. Achievement and work-motivation theories attempt to explain people's choice, performance, and persistence in tasks. Expectancy Theory as one such theory was reviewed in detail, appearing particularly applicable to surgical residency training. Correlations between Expectancy Theory as a work-motivation theory and residency education were explored. Understanding achievement and work-motivation theories affords an opportunity to gain insight into resident motivation in training. The application of Expectancy Theory in particular provides an innovative perspective into residency education. Afforded are opportunities to promote the development of programmatic methods facilitating surgical resident motivation in education. Keywords: learning, education, achievement

  16. Theory of chemical kinetics and charge transfer based on nonequilibrium thermodynamics.

    Science.gov (United States)

    Bazant, Martin Z

    2013-05-21

    Advances in the fields of catalysis and electrochemical energy conversion often involve nanoparticles, which can have kinetics surprisingly different from the bulk material. Classical theories of chemical kinetics assume independent reactions in dilute solutions, whose rates are determined by mean concentrations. In condensed matter, strong interactions alter chemical activities and create variations that can dramatically affect the reaction rate. The extreme case is that of a reaction coupled to a phase transformation, whose kinetics must depend not only on the order parameter but also on its gradients at phase boundaries. Reaction-driven phase transformations are common in electrochemistry, when charge transfer is accompanied by ion intercalation or deposition in a solid phase. Examples abound in Li-ion, metal-air, and lead-acid batteries, as well as metal electrodeposition-dissolution. Despite complex thermodynamics, however, the standard kinetic model is the Butler-Volmer equation, based on a dilute solution approximation. The Marcus theory of charge transfer likewise considers isolated reactants and neglects elastic stress, configurational entropy, and other nonidealities in condensed phases. The limitations of existing theories recently became apparent for the Li-ion battery material LixFePO4 (LFP). It has a strong tendency to separate into Li-rich and Li-poor solid phases, which scientists believe limits its performance. Chemists first modeled phase separation in LFP as an isotropic "shrinking core" within each particle, but experiments later revealed striped phase boundaries on the active crystal facet. This raised the question: What is the reaction rate at a surface undergoing a phase transformation? Meanwhile, dramatic rate enhancement was attained with LFP nanoparticles, and classical battery models could not predict the roles of phase separation and surface modification. In this Account, I present a general theory of chemical kinetics, developed over

  17. Adaptive Neuro-Fuzzy Inference System Applied QSAR with Quantum Chemical Descriptors for Predicting Radical Scavenging Activities of Carotenoids.

    Science.gov (United States)

    Jhin, Changho; Hwang, Keum Taek

    2015-01-01

    One of the physiological characteristics of carotenoids is their radical scavenging activity. In this study, the relationship between radical scavenging activities and quantum chemical descriptors of carotenoids was determined. Adaptive neuro-fuzzy inference system (ANFIS) applied quantitative structure-activity relationship models (QSAR) were also developed for predicting and comparing radical scavenging activities of carotenoids. Semi-empirical PM6 and PM7 quantum chemical calculations were done by MOPAC. Ionisation energies of neutral and monovalent cationic carotenoids and the product of chemical potentials of neutral and monovalent cationic carotenoids were significantly correlated with the radical scavenging activities, and consequently these descriptors were used as independent variables for the QSAR study. The ANFIS applied QSAR models were developed with two triangular-shaped input membership functions made for each of the independent variables and optimised by a backpropagation method. High prediction efficiencies were achieved by the ANFIS applied QSAR. The R-square values of the developed QSAR models with the variables calculated by PM6 and PM7 methods were 0.921 and 0.902, respectively. The results of this study demonstrated reliabilities of the selected quantum chemical descriptors and the significance of QSAR models. PMID:26474167

  18. Adaptive Neuro-Fuzzy Inference System Applied QSAR with Quantum Chemical Descriptors for Predicting Radical Scavenging Activities of Carotenoids.

    Directory of Open Access Journals (Sweden)

    Changho Jhin

    Full Text Available One of the physiological characteristics of carotenoids is their radical scavenging activity. In this study, the relationship between radical scavenging activities and quantum chemical descriptors of carotenoids was determined. Adaptive neuro-fuzzy inference system (ANFIS applied quantitative structure-activity relationship models (QSAR were also developed for predicting and comparing radical scavenging activities of carotenoids. Semi-empirical PM6 and PM7 quantum chemical calculations were done by MOPAC. Ionisation energies of neutral and monovalent cationic carotenoids and the product of chemical potentials of neutral and monovalent cationic carotenoids were significantly correlated with the radical scavenging activities, and consequently these descriptors were used as independent variables for the QSAR study. The ANFIS applied QSAR models were developed with two triangular-shaped input membership functions made for each of the independent variables and optimised by a backpropagation method. High prediction efficiencies were achieved by the ANFIS applied QSAR. The R-square values of the developed QSAR models with the variables calculated by PM6 and PM7 methods were 0.921 and 0.902, respectively. The results of this study demonstrated reliabilities of the selected quantum chemical descriptors and the significance of QSAR models.

  19. Developing, Applying, and Evaluating Models for Rapid Screening of Chemical Exposures

    DEFF Research Database (Denmark)

    Arnot, J.; Shin, H.; Ernstoff, Alexi;

    2015-01-01

    limited exposure data there is limited information on chemical use patterns and production and emission quantities. These data gaps require the application of mass balance, statistical and quantitative structure-activity relationship (QSAR) models to predict exposure and exposure potential for humans and...... provides an introduction to underlying principles of some models used for exposure- and risk-based HTS for chemical prioritization for human health, including tools used in the ExpoDat project (USEtox, RAIDAR, CalTox) and other initiatives (SHEDS-HT). Case study examples of HTS include(i) model...... applications for screening thousands of chemicals for far-field human exposure, (ii) comparisons of far-field and near-field human exposure model results, and (iii) model evaluations with biomonitoring and monitoring data. These illustrations show how the current tools can be used in a regulatory setting and...

  20. Single Well Chemical Tracer Applied to Measuring Residual Oil Saturation in Shengli Oilfields

    Institute of Scientific and Technical Information of China (English)

    Liu Liangshu; Zhang Ping

    1996-01-01

    @@ Residual oil saturation of the reservoir is one of the critical parameters to evaluate recovery efficiency of waterflood and select tertiary recovery process. Recently,the technique of single-well chemical tracer to measure residual oil saturation has been used and expanded in Shengli Oilfields. With this method the fluid containing chemical tracer is injected into and withdrawn from wells selected from a waterflooded reservoir which is almost depleted, and then the average residual oil saturation within the investigation range of that well is determined through lab experiment and numerical simulation.

  1. Applying the expectancy disconfirmation and regret theories to online consumer behavior.

    Science.gov (United States)

    Liao, Chechen; Liu, Chuang-Chun; Liu, Yu-Ping; To, Pui-Lai; Lin, Hong-Nan

    2011-04-01

    This study synthesizes the expectancy disconfirmation theory with empirical theories pertaining to customer regret in an e-commerce environment. The study begins by examining the roles that information quality (IQ), system quality (SYQ), and service quality (SEQ) play in determining customer regret and satisfaction. Then the consequences of regret and satisfaction on reuse intention are examined. Survey data collected from 445 respondents are analyzed using structural equation modeling with partial least squares (PLS-Graph 3.0) to provide support for the hypothesized links. Results show that IQ disconfirmation, SYQ disconfirmation and SEQ disconfirmation are related to regret and satisfaction. Both regret and satisfaction are related to reuse intention. In addition, satisfaction mediates the effect of regret on reuse intention. Based on these results, implications for theory and practice are discussed. PMID:21067306

  2. Lagrangian neoclassical transport theory applied to the region near the magnetic axis

    International Nuclear Information System (INIS)

    Neoclassical transport theory around the magnetic axis of a tokamak is studied, in which relatively wide ''potato'' orbits play an important role in transport. Lagrangian formulation of transport theory, which has been investigated to reflect finiteness of guiding-center orbit widths to transport equations, is developed in order to analyze neoclassical transport near the axis for a low-collisionality plasma. The treatment of self-collision term in Lagrangian formulation is revised to retain momentum conservation property of it. With directly reflecting the orbital properties of all the types of orbits in calculation, the ion thermal conductivity around the axis is found to decrease than from that predicted by conventional neoclassical theory. This result supports recent numerical simulations which show the reduction of thermal conductivity near the magnetic axis. (author)

  3. Developing the master learner: applying learning theory to the learner, the teacher, and the learning environment.

    Science.gov (United States)

    Schumacher, Daniel J; Englander, Robert; Carraccio, Carol

    2013-11-01

    As a result of the paradigm shift to a competency-based framework, both self-directed lifelong learning and learner-centeredness have become essential tenets of medical education. In the competency-based framework, learners drive their own educational process, and both learners and teachers share the responsibility for the path and content of learning. This learner-centered emphasis requires each physician to develop and maintain lifelong learning skills, which the authors propose culminate in becoming a "master leaner." To better understand the development of these skills and the attainment of that goal, the authors explore how learning theories inform the development of master learners and how to translate these theories into practical strategies for the learner, the teacher, and the learning environment so as to optimize this development.The authors begin by exploring self-determination theory, which lays the groundwork for understanding the motivation to learn. They next consider the theories of cognitive load and situated cognition, which inform the optimal context and environment for learning. Building from this foundation, the authors consider key educational theories that affect learners' abilities to serve as primary drivers of their learning, including self-directed learning (SDL); the self-assessment skills necessary for SDL; factors affecting self-assessment (self-concept, self-efficacy, illusory superiority, gap filling); and ways to mitigate the inaccuracies of self-assessment (reflection, self-monitoring, external information seeking, and self-directed assessment seeking).For each theory, they suggest practical action steps for the learner, the teacher, and the learning environment in an effort to provide a road map for developing master learners. PMID:24072107

  4. Analysis of modern optimal control theory applied to plasma position and current control in TFTR

    International Nuclear Information System (INIS)

    The strong compression TFTR discharge has been segmented into regions where linear dynamics can approximate the plasma's interaction with the OH and EF power supply systems. The dynamic equations for these regions are utilized within the linear optimal control theory framework to provide active feedback gains to control the plasma position and current. Methods are developed to analyze and quantitatively evaluate the quality of control in a nonlinear, more realistic simulation. Tests are made of optimal control theory's assumptions and requirements, and the feasibility of this method for TFTR is assessed

  5. Time-dependent renormalized-natural-orbital theory applied to laser-driven H$_2^+$

    CERN Document Server

    Hanusch, A; Brics, M; Bauer, D

    2016-01-01

    Recently introduced time-dependent renormalized-natural orbital theory (TDRNOT) is extended towards a multi-component approach in order to describe H$_2^+$ beyond the Born-Oppenheimer approximation. Two kinds of natural orbitals, describing the electronic and the nuclear degrees of freedom are introduced, and the exact equations of motion for them are derived. The theory is benchmarked by comparing numerically exact results of the time-dependent Schr\\"odinger equation for a H$_2^+$ model system with the corresponding TDRNOT predictions. Ground state properties, linear response spectra, fragmentation, and high-order harmonic generation are investigated.

  6. Applying Game Theory to the Incremental Funding Method in Software Projects

    Directory of Open Access Journals (Sweden)

    Eduardo Maciel da Cunha Mattos

    2014-06-01

    Full Text Available Game theory has been successfully used to analyze situations in several areas, such as economics, politics, sociology and biology. The Incremental Funding Method (IFM is a well known technique for optimizing the financial return of software projects under monopolistic conditions.This paper presents a new approach for the maximization of software projects’ financial returns under duopolistic situations, based on the application of game theory concepts to the IFM. It provides decision makers with policies, which demonstrate how and when the product, divided into modules, should be developed and launched in order to maximize return on investment of a project.

  7. Time-dependent renormalized-natural-orbital theory applied to laser-driven H2 +

    Science.gov (United States)

    Hanusch, A.; Rapp, J.; Brics, M.; Bauer, D.

    2016-04-01

    Recently introduced time-dependent renormalized-natural-orbital theory (TDRNOT) is extended towards a multicomponent approach in order to describe H2 + beyond the Born-Oppenheimer approximation. Two kinds of natural orbitals, describing the electronic and the nuclear degrees of freedom are introduced, and the exact equations of motion for them are derived. The theory is benchmarked by comparing numerically exact results of the time-dependent Schrödinger equation for an H2 + model system with the corresponding TDRNOT predictions. Ground-state properties, linear-response spectra, fragmentation, and high-order harmonic generation are investigated.

  8. Model Reduction in Chemical Engineering: Case studies applied to process analysis, design and operation

    NARCIS (Netherlands)

    Dorneanu, B.

    2011-01-01

    During the last decades, models have become widely used for supporting a broad range of chemical engineering activities, such as product and process design and development, process monitoring and control, real time optimization of plant operation or supply chain management. Although tremendous advan

  9. Applying Developmental Theory and Research to the Creation of Educational Games

    Science.gov (United States)

    Revelle, Glenda

    2013-01-01

    The field of developmental psychology has produced abundant theory and research about the physical, cognitive, social, and emotional development of children; however, to date there has been limited use of this wealth of knowledge by developers creating games for children. This chapter provides an overview of key theoretical observations and…

  10. Applying Semiotic Theories to Graphic Design Education: An Empirical Study on Poster Design Teaching

    Science.gov (United States)

    Yang, Chao-Ming; Hsu, Tzu-Fan

    2015-01-01

    The rationales behind design are dissimilar to those behind art. Establishing an adequate theoretical foundation for conducting design education can facilitate scientising design methods. Thus, from the perspectives of the semiotic theories proposed by Saussure and Peirce, we investigated graphic design curricula by performing teaching…

  11. Determinants of Business Student Satisfaction and Retention in Higher Education: Applying Herzberg's Two-Factor Theory

    Science.gov (United States)

    DeShields, Oscar W., Jr.; Kara, Ali; Kaynak, Erdener

    2005-01-01

    Purpose: This paper focuses on the determinants of student satisfaction and retention in a college or university that are assumed to impact students' college experience. Design/methodology/approach: Using empirical data and Herzberg's two-factor theory, a modified version of the questionnaire developed by Keaveney and Young was administered to…

  12. Brief Report: The Theory of Planned Behaviour Applied to Physical Activity in Young People Who Smoke

    Science.gov (United States)

    Everson, Emma S.; Daley, Amanda J.; Ussher, Michael

    2007-01-01

    It has been hypothesised that physical activity may be useful as a smoking cessation intervention for young adults. In order to inform such interventions, this study evaluated the theory of planned behaviour (TPB) for understanding physical activity behaviour in young smokers. Regular smokers aged 16-19 years (N=124), self-reported physical…

  13. The Theory of Planned Behaviour Applied to Search Engines as a Learning Tool

    Science.gov (United States)

    Liaw, Shu-Sheng

    2004-01-01

    Search engines have been developed for helping learners to seek online information. Based on theory of planned behaviour approach, this research intends to investigate the behaviour of using search engines as a learning tool. After factor analysis, the results suggest that perceived satisfaction of search engine, search engines as an information…

  14. Hydraulic theory of sea straits applied to the onset of the Messinian Salinity Crisis

    NARCIS (Netherlands)

    Meijer, P.Th.

    2012-01-01

    Theory for the dynamics of flow in sea straits holds promise to provide, in addition to geological evidence, insight into the configuration of the connection between the Mediterranean Sea and the Atlantic Ocean at the onset of the Messinian Salinity Crisis. This paper, for the first time, systematic

  15. Erikson's Theory of Human Development as it Applies to the Aged: Wisdom as Contradictive Cognition

    Science.gov (United States)

    Clayton, Vivian

    1975-01-01

    Erikson's theory of human development is discussed; the question is raised as to whether most elderly individuals resolve the crisis between integrity and despair which signals the last stage of the life cycle. It is concluded that most individuals seek foreclosure or enter prolonged moratoriums after adolescence, never reaching this stage. (JMB)

  16. Applying Organizational Theories to Action Research in Community Settings: A Case Study in Urban Schools

    Science.gov (United States)

    Bryan, Keli S.; Klein, Dena A.; Elias, Maurice J.

    2007-01-01

    Action research is well grounded in the worlds of organizational and community psychology. The practice of action research within each of these fields has been shaped by their dominant settings, theories, and values; where these diverge, rich learning opportunities have been created. Each phase of the action research cycle has particular…

  17. Applying Threshold Concepts Theory to an Unsettled Field: An Exploratory Study in Criminal Justice Education

    Science.gov (United States)

    Wimshurst, Kerry

    2011-01-01

    Criminal justice education is a relatively new program in higher education in many countries, and its curriculum and parameters remain unsettled. An exploratory study investigated whether threshold concepts theory provided a useful lens by which to explore student understandings of this multidisciplinary field. Eight high-performing final-year…

  18. Applying Cognitive Load Theory to the Redesign of a Conventional Database Systems Course

    Science.gov (United States)

    Mason, Raina; Seton, Carolyn; Cooper, Graham

    2016-01-01

    Cognitive load theory (CLT) was used to redesign a Database Systems course for Information Technology students. The redesign was intended to address poor student performance and low satisfaction, and to provide a more relevant foundation in database design and use for subsequent studies and industry. The original course followed the conventional…

  19. Structure and Measurement of Depression in Youths: Applying Item Response Theory to Clinical Data

    Science.gov (United States)

    Cole, David A.; Cai, Li; Martin, Nina C.; Findling, Robert L.; Youngstrom, Eric A.; Garber, Judy; Curry, John F.; Hyde, Janet S.; Essex, Marilyn J.; Compas, Bruce E.; Goodyer, Ian M.; Rohde, Paul; Stark, Kevin D.; Slattery, Marcia J.; Forehand, Rex

    2011-01-01

    Our goals in this article were to use item response theory (IRT) to assess the relation of depressive symptoms to the underlying dimension of depression and to demonstrate how IRT-based measurement strategies can yield more reliable data about depression severity than conventional symptom counts. Participants were 3,403 children and adolescents…

  20. Applying Grounded Theory to Weight Management among Women: Making a Commitment to Healthy Eating

    Science.gov (United States)

    Zunker, Christie; Ivankova, Nataliya

    2011-01-01

    In this study we developed a theory grounded in data from women who continued healthy eating behaviors after a weight management program. Participant recruitment was guided by theoretical sampling strategies for focus groups and individual interviews. Inclusion criteria were: African American or Caucasian women aged 30+ who lost [greater than or…

  1. Perspective: Fifty years of density-functional theory in chemical physics

    International Nuclear Information System (INIS)

    Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-correlation term gave the theory predictive power competitive with well-developed wave-function methods. Today KS-DFT finds itself under increasing pressure to deliver higher and higher accuracy and to adapt to ever more challenging problems. If we are not mindful, however, these pressures may submerge the theory in the wave-function sea. KS-DFT might be lost. I am hopeful the Kohn-Sham philosophical, theoretical, and computational framework can be preserved. This Perspective outlines the history, basic concepts, and present status of KS-DFT in chemical physics, and offers suggestions for its future development

  2. Applying psychological theory to evidence-based clinical practice: identifying factors predictive of taking intra-oral radiographs.

    Science.gov (United States)

    Bonetti, Debbie; Pitts, Nigel B; Eccles, Martin; Grimshaw, Jeremy; Johnston, Marie; Steen, Nick; Glidewell, Liz; Thomas, Ruth; Maclennan, Graeme; Clarkson, Jan E; Walker, Anne

    2006-10-01

    This study applies psychological theory to the implementation of evidence-based clinical practice. The first objective was to see if variables from psychological frameworks (developed to understand, predict and influence behaviour) could predict an evidence-based clinical behaviour. The second objective was to develop a scientific rationale to design or choose an implementation intervention. Variables from the Theory of Planned Behaviour, Social Cognitive Theory, Self-Regulation Model, Operant Conditioning, Implementation Intentions and the Precaution Adoption Process were measured, with data collection by postal survey. The primary outcome was the number of intra-oral radiographs taken per course of treatment collected from a central fee claims database. Participants were 214 Scottish General Dental Practitioners. At the theory level, the Theory of Planned Behaviour explained 13% variance in the number of radiographs taken, Social Cognitive Theory explained 7%, Operant Conditioning explained 8%, Implementation Intentions explained 11%. Self-Regulation and Stage Theory did not predict significant variance in radiographs taken. Perceived behavioural control, action planning and risk perception explained 16% of the variance in number of radiographs taken. Knowledge did not predict the number of radiographs taken. The results suggest an intervention targeting predictive psychological variables could increase the implementation of this evidence-based practice, while influencing knowledge is unlikely to do so. Measures which predicted number of radiographs taken also predicted intention to take radiographs, and intention accounted for significant variance in behaviour (adjusted R(2)=5%: F(1,166)=10.28, pservice-level trial. Since psychological frameworks incorporate methodologies to measure and change component variables, taking a theory-based approach enabled the creation of a methodology that can be replicated for identifying factors predictive of clinical behaviour

  3. Instrumental neutron activation analysis applied to the chemical composition of steel

    International Nuclear Information System (INIS)

    In the technological application of steel, the knowledge of its chemical composition is of fundamental importance as it is directly related to various properties, such as, mechanical properties, corrosion resistance, temperability and others. Instrumental Neutron Activation Analysis, INAA, is an appropriate technique in the evaluation of the chemical composition of steel and other metallurgical materials due to the possibility of simultaneous determination of a great number of elements without the inconvenience of sample dissolution. Element determination is achieved with good accuracy and precision for major and minor constituents as well as for trace elements. In this paper, INAA was used in the determination of As, Co, Cu, Mn, Mo, V and W in steel and iron samples and in certified reference materials. The obtained accuracy and precision were less than 10% for most of the elements confirming the possibility of its use in the study of metallic samples and in the certification of new reference materials. (author)

  4. In vitro chemical and cellular tests applied to uranium trioxide with different hydration states

    International Nuclear Information System (INIS)

    A simple and rapid in vitro chemical solubility test applicable to industrial uranium trioxide (UO3) was developed together with two in vitro cellular tests using rat alveolar macrophages maintained either in gas phase or in alginate beads at 37 degrees C. Industrial UO3 was characterized by particle size, X-ray, and IR spectra, and chemical transformation (e.g., aging and hydration of the dust) was also studied. Solvents used for the in vitro chemical solubility study included carbonates, citrates, phosphates, water, Eagle's basal medium, and Gamble's solution (simulated lung fluid), alone, with oxygen, or with superoxide ions. Results, expressed in terms of the half-time of dissolution, according to International Commission on Radiological Protection (ICRP) classification (D,W,Y), varied for different hydration states of UO3, showing a lower solubility of hydrated UO3 in solvents compared to basic UO3 or UO3 heated at 450 degrees C. Two in vitro cellular tests on cultured rat alveolar macrophages (cells maintained in gas phase and cells immobilized in alginate beads) were used on the same UO3 samples and generally showed a lower solution transfer rate in the presence of macrophages than in the culture medium alone. The results of in vitro chemical and cellular tests were compared, with four main conclusions; a good reproducibility of the three tests in Eagle's basal medium of the effect of hydration state on solubility, the classification of UO3 in terms of ICRP solubility criteria, and the ability of macrophoges to decrease uranium solubility in medium. 16 refs., 3 figs., 4 tabs

  5. Chemical properties of neptunium applied to neptunium management in extraction cycles of Purex process

    International Nuclear Information System (INIS)

    Alternative ways of managing neptunium in the Purex process are discussed. Main coordination and redox properties of neptunium in nitric medium are reviewed. Kinetics results with reagents consistent with ''salt free process'' are presented with emphasis on the influence of uranium and plutonium ions, including results about some peculiar behaviour of neptunium in TBP (the so-called cation-cation complexes). Attempts to fit chemical engineering models to neptunium metabolism in extraction equipment (mixer-settlers and pulsed columns) are described

  6. Diversity-Oriented Synthetic Strategies Applied to Cancer Chemical Biology and Drug Discovery

    Directory of Open Access Journals (Sweden)

    Ian Collins

    2014-10-01

    Full Text Available How can diversity-oriented strategies for chemical synthesis provide chemical tools to help shape our understanding of complex cancer pathways and progress anti-cancer drug discovery efforts? This review (surveying the literature from 2003 to the present considers the applications of diversity-oriented synthesis (DOS, biology-oriented synthesis (BIOS and associated strategies to cancer biology and drug discovery, summarising the syntheses of novel and often highly complex scaffolds from pluripotent or synthetically versatile building blocks. We highlight the role of diversity-oriented synthetic strategies in producing new chemical tools to interrogate cancer biology pathways through the assembly of relevant libraries and their application to phenotypic and biochemical screens. The use of diversity-oriented strategies to explore structure-activity relationships in more advanced drug discovery projects is discussed. We show how considering appropriate and variable focus in library design has provided a spectrum of DOS approaches relevant at all stages in anti-cancer drug discovery.

  7. Applying the theory of planned behaviour to explain HIV testing in antenatal settings in Addis Ababa - a cohort study

    OpenAIRE

    Mirkuzie Alemnesh H; Sisay Mitike M; Moland Karen; Åstrøm Anne N

    2011-01-01

    Abstract Background To facilitate access to the prevention of mother-to-child HIV transmission (PMTCT) services, HIV counselling and testing are offered routinely in antenatal care settings. Focusing a cohort of pregnant women attending public and private antenatal care facilities, this study applied an extended version of the Theory of Planned Behaviour (TPB) to explain intended- and actual HIV testing. Methods A sequential exploratory mixed methods study was conducted in Addis Ababa in 2009...

  8. Applying psychological theories to evidence-based clinical practice: identifying factors predictive of placing preventive fissure sealants

    Directory of Open Access Journals (Sweden)

    Maclennan Graeme

    2010-04-01

    Full Text Available Abstract Background Psychological models are used to understand and predict behaviour in a wide range of settings, but have not been consistently applied to health professional behaviours, and the contribution of differing theories is not clear. This study explored the usefulness of a range of models to predict an evidence-based behaviour -- the placing of fissure sealants. Methods Measures were collected by postal questionnaire from a random sample of general dental practitioners (GDPs in Scotland. Outcomes were behavioural simulation (scenario decision-making, and behavioural intention. Predictor variables were from the Theory of Planned Behaviour (TPB, Social Cognitive Theory (SCT, Common Sense Self-regulation Model (CS-SRM, Operant Learning Theory (OLT, Implementation Intention (II, Stage Model, and knowledge (a non-theoretical construct. Multiple regression analysis was used to examine the predictive value of each theoretical model individually. Significant constructs from all theories were then entered into a 'cross theory' stepwise regression analysis to investigate their combined predictive value Results Behavioural simulation - theory level variance explained was: TPB 31%; SCT 29%; II 7%; OLT 30%. Neither CS-SRM nor stage explained significant variance. In the cross theory analysis, habit (OLT, timeline acute (CS-SRM, and outcome expectancy (SCT entered the equation, together explaining 38% of the variance. Behavioural intention - theory level variance explained was: TPB 30%; SCT 24%; OLT 58%, CS-SRM 27%. GDPs in the action stage had significantly higher intention to place fissure sealants. In the cross theory analysis, habit (OLT and attitude (TPB entered the equation, together explaining 68% of the variance in intention. Summary The study provides evidence that psychological models can be useful in understanding and predicting clinical behaviour. Taking a theory-based approach enables the creation of a replicable methodology for

  9. Applying the Theory of Planned Behavior in the Purchase of Organic Food

    OpenAIRE

    Linda Martić Kuran; Mihić Mirela

    2014-01-01

    The main objective of the study was to define factors which influence the purchase intention involving organic food among Croatian consumers. In order to create a theoretical base, this research adopted the theory of planned behavior. The model examines the impact of several independent variables on the intention to purchase organic foods. The study was conducted on a sample of 331 respondents in the territory of Republic of Croatia. Research results indicate that consumer attitudes towards o...

  10. Optimizing Physicians’ Instruction of PACS Through E-Learning: Cognitive Load Theory Applied

    OpenAIRE

    DEVOLDER, PIETER; Pynoo, Bram; VOET, TONY; Adang, Luk; Vercruysse, Jan; Duyck, Philippe

    2007-01-01

    This article outlines the strategy used by our hospital to maximize the knowledge transfer to referring physicians on using a picture archiving and communication system (PACS). We developed an e-learning platform underpinned by the cognitive load theory (CLT) so that in depth knowledge of PACS’ abilities becomes attainable regardless of the user’s prior experience with computers. The application of the techniques proposed by CLT optimizes the learning of the new actions necessary to obtain an...

  11. The Theory of Planned Behavior as Applied to Preoperative Smoking Abstinence

    OpenAIRE

    Yu Shi; Shawna Ehlers; Warner, David O.

    2014-01-01

    Abstinence from smoking on the morning of surgery may improve outcomes. This study examined the explicatory power of the Theory of Planned Behavior (TPB) to predict smoking behavior on the morning of surgery, testing the hypothesis that the constructs of attitude, subjective norm, and perceived behavioral control (PBC) will predict intent to abstain from smoking the morning of surgery, and that intent will predict behavior. TPB constructs were assessed in 169 pre-surgical patients. Smoking be...

  12. Applying Educational Theory to Simulation-Based Training and Assessment in Surgery.

    Science.gov (United States)

    Chauvin, Sheila W

    2015-08-01

    Considerable progress has been made regarding the range of simulator technologies and simulation formats. Similarly, results from research in human learning and behavior have facilitated the development of best practices in simulation-based training (SBT) and surgical education. Today, SBT is a common curriculum component in surgical education that can significantly complement clinical learning, performance, and patient care experiences. Beginning with important considerations for selecting appropriate forms of simulation, several relevant educational theories of learning are described. PMID:26210964

  13. Applying the Theory of Planned Behavior to healthy eating behaviors in urban Native American youth

    OpenAIRE

    Smith Chery; Fila Stefanie A

    2006-01-01

    Abstract Background To investigate the efficacy of the Theory of Planned Behavior (TPB) to predict healthy eating behavior in a group of urban Native American youth. Methods Native American boys and girls (n = 139), ages 9–18 years old, were given a self-administered survey to assess eating behavior using the TBP constructs (intention, attitude, subjective norm, barriers, self-efficacy, and perceived behavioral control). Youth were also measured for height and weight and body mass index (BMI)...

  14. Applying the Theory of Reasoned Action to Entrepreneurship within a University Setting

    OpenAIRE

    Inés Rueda Sampedro; Ana Fernández-Laviada; Ángel Herrero Crespo

    2013-01-01

    This paper analyses the effect of the perceived advantages and disadvantages of entrepreneurship surrounding the starting of a new business and it is based on the Theory of Reasoned Action. The sample contains 274 students of the Faculty of Business and Economics (University of Cantabria). A structural equation approach is used to test the research hypotheses. The results obtained show that the entrepreneurship advantages influence a college student’s attitude and later have an impact on thei...

  15. Factors associated with nutrition label use among female college students applying the theory of planned behavior

    OpenAIRE

    Lim, Hyun Jeong; Kim, Min Ju; Kim, Kyung Won

    2015-01-01

    BACKGROUND/OBJECTIVES Use of nutrition labels in food selection is recommended for consumers. The aim of this study is to examine factors, mainly beliefs explaining nutrition label use in female college students based on the Theory of Planned Behavior (TPB). SUBJECTS/METHODS The subjects were female college students from a university in Seoul, Korea. The survey questionnaire was composed of items examining general characteristics, nutrition label use, behavioral beliefs, normative beliefs, co...

  16. The Determinants of Medical Tourism Intentions: Applying the Theory of Planned Behavior.

    Science.gov (United States)

    Ramamonjiarivelo, Zo; Martin, David S; Martin, Warren S

    2015-01-01

    This study introduces the theory of planned behavior to health care marketers by extending and replicating a prior study that predicted student's intention to engage in medical tourism. Based on a sample of 164 usable survey responses, our findings suggested that the MEDTOUR scale (developed and introduced a prior study) is robust and works reasonably well with a national sample. Based on these findings, MEDTOUR appears to be worthy of further consideration by health marketing scholars. PMID:26075544

  17. Applying psychological theories to evidence-based clinical practice: Identifying factors predictive of managing upper respiratory tract infections without antibiotics

    Directory of Open Access Journals (Sweden)

    Glidewell Elizabeth

    2007-08-01

    Full Text Available Abstract Background Psychological models can be used to understand and predict behaviour in a wide range of settings. However, they have not been consistently applied to health professional behaviours, and the contribution of differing theories is not clear. The aim of this study was to explore the usefulness of a range of psychological theories to predict health professional behaviour relating to management of upper respiratory tract infections (URTIs without antibiotics. Methods Psychological measures were collected by postal questionnaire survey from a random sample of general practitioners (GPs in Scotland. The outcome measures were clinical behaviour (using antibiotic prescription rates as a proxy indicator, behavioural simulation (scenario-based decisions to managing URTI with or without antibiotics and behavioural intention (general intention to managing URTI without antibiotics. Explanatory variables were the constructs within the following theories: Theory of Planned Behaviour (TPB, Social Cognitive Theory (SCT, Common Sense Self-Regulation Model (CS-SRM, Operant Learning Theory (OLT, Implementation Intention (II, Stage Model (SM, and knowledge (a non-theoretical construct. For each outcome measure, multiple regression analysis was used to examine the predictive value of each theoretical model individually. Following this 'theory level' analysis, a 'cross theory' analysis was conducted to investigate the combined predictive value of all significant individual constructs across theories. Results All theories were tested, but only significant results are presented. When predicting behaviour, at the theory level, OLT explained 6% of the variance and, in a cross theory analysis, OLT 'evidence of habitual behaviour' also explained 6%. When predicting behavioural simulation, at the theory level, the proportion of variance explained was: TPB, 31%; SCT, 26%; II, 6%; OLT, 24%. GPs who reported having already decided to change their management to

  18. Applying the Theory of Planned Behavior in Predicting Proenvironmental Behaviour: The Case of Energy Conservation

    Directory of Open Access Journals (Sweden)

    Octav-Ionuţ Macovei

    2015-08-01

    Full Text Available This paper aims to propose and validate a model based on the Theory of Planned Behavior in order to explain consumers’ pro-environmental behaviour regarding energy conservation. The model was constructed using the five variables from Ajzen’s Theory of Planned Behavior (TPB (behaviour, intention, perceived behavioural control, subjective norms and attitude to which a variable adapted from Schwartz’s Norm Activation Theory (NAT was added (“awareness of the consequences and the need” in order to create a unique model adapted for the special case of energy conservation behaviour. Further, a survey was conducted and the data collected were analysed using structural equation modelling. The first step of data analysis confirmed that all the constructs have good reliability, internal consistency and validity. The results of the structural equation analysis validated the proposed model, with all the model fit and quality indices having very good values. In the analysis of consumers’ proenvironmental behaviour regarding energy conservation and their intention to behave in a proenvironmental manner, this model proved to have a strong predictive power. Five of seven hypotheses were validated, the newly introduced variable proving to be a success. The proposed model is unique and will offer companies and organizations a valuable green marketing tool which can be used in the fight for environment protection and energy conservation.

  19. Developing density functional theory for Bose-Einstein condensates. The case of chemical bonding

    International Nuclear Information System (INIS)

    Since the nowadays growing interest in Bose-Einstein condensates due to the expanded experimental evidence on various atomic systems within optical lattices in weak and strong coupling regimes, the connection with Density Functional Theory is firstly advanced within the mean field framework at three levels of comprehension: the many-body normalization condition, Thomas-Fermi limit, and the chemical hardness closure with the inter-bosonic strength and universal Hohenberg-Kohn functional. As an application the traditional Heitler-London quantum mechanical description of the chemical bonding for homopolar atomic systems is reloaded within the non-linear Schrödinger (Gross-Pitaevsky) Hamiltonian; the results show that a two-fold energetic solution is registered either for bonding and antibonding states, with the bosonic contribution being driven by the square of the order parameter for the Bose-Einstein condensate density in free (gas) motion, while the associate wave functions remain as in classical molecular orbital model

  20. Impact of solar system exploration on theories of chemical evolution and the origin of life

    Science.gov (United States)

    Devincenzi, D. L.

    1983-01-01

    The impact of solar system exploration on theories regarding chemical evolution and the origin of life is examined in detail. Major findings from missions to Mercury, Venus, the moon, Mars, Jupiter, Saturn, and Titan are reviewed and implications for prebiotic chemistry are discussed. Among the major conclusions are: prebiotic chemistry is widespread throughout the solar system and universe; chemical evolution and the origin of life are intimately associated with the origin and evolution of the solar system; the rate, direction, and extent of prebiotic chemistry is highly dependent upon planetary characteristics; and continued exploration will increase understanding of how life originated on earth and allow better estimates of the likelihood of similar processes occurring elsewhere.

  1. Developing density functional theory for Bose-Einstein condensates. The case of chemical bonding

    Energy Technology Data Exchange (ETDEWEB)

    Putz, Mihai V., E-mail: mvputz@cbg.uvt.ro [Laboratory of Physical and Computational Chemistry, Chemistry Department, West University of Timisoara, Str. Pestalozzi No. 16, 300115 Timisoara, Romania and Theoretical Physics Institute, Free University Berlin, Arnimallee 14, 14195 Berlin (Germany)

    2015-01-22

    Since the nowadays growing interest in Bose-Einstein condensates due to the expanded experimental evidence on various atomic systems within optical lattices in weak and strong coupling regimes, the connection with Density Functional Theory is firstly advanced within the mean field framework at three levels of comprehension: the many-body normalization condition, Thomas-Fermi limit, and the chemical hardness closure with the inter-bosonic strength and universal Hohenberg-Kohn functional. As an application the traditional Heitler-London quantum mechanical description of the chemical bonding for homopolar atomic systems is reloaded within the non-linear Schrödinger (Gross-Pitaevsky) Hamiltonian; the results show that a two-fold energetic solution is registered either for bonding and antibonding states, with the bosonic contribution being driven by the square of the order parameter for the Bose-Einstein condensate density in free (gas) motion, while the associate wave functions remain as in classical molecular orbital model.

  2. Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications.

    Science.gov (United States)

    Dreuw, Andreas

    2006-11-13

    With the advent of modern computers and advances in the development of efficient quantum chemical computer codes, the meaningful computation of large molecular systems at a quantum mechanical level became feasible. Recent experimental effort to understand photoinitiated processes in biological systems, for instance photosynthesis or vision, at a molecular level also triggered theoretical investigations in this field. In this Minireview, standard quantum chemical methods are presented that are applicable and recently used for the calculation of excited states of photoinitiated processes in biological molecular systems. These methods comprise configuration interaction singles, the complete active space self-consistent field method, and time-dependent density functional theory and its variants. Semiempirical approaches are also covered. Their basic theoretical concepts and mathematical equations are briefly outlined, and their properties and limitations are discussed. Recent successful applications of the methods to photoinitiated processes in biological systems are described and theoretical tools for the analysis of excited states are presented. PMID:17009357

  3. On a theory of stability for nonlinear stochastic chemical reaction networks

    International Nuclear Information System (INIS)

    We present elements of a stability theory for small, stochastic, nonlinear chemical reaction networks. Steady state probability distributions are computed with zero-information (ZI) closure, a closure algorithm that solves chemical master equations of small arbitrary nonlinear reactions. Stochastic models can be linearized around the steady state with ZI-closure, and the eigenvalues of the Jacobian matrix can be readily computed. Eigenvalues govern the relaxation of fluctuation autocorrelation functions at steady state. Autocorrelation functions reveal the time scales of phenomena underlying the dynamics of nonlinear reaction networks. In accord with the fluctuation-dissipation theorem, these functions are found to be congruent to response functions to small perturbations. Significant differences are observed in the stability of nonlinear reacting systems between deterministic and stochastic modeling formalisms

  4. Density Functional Theory for Green Chemical Catalyst Supported on S-Terminated GaN(0001)

    Science.gov (United States)

    Yokoyama, Mami; Tsukamoto, Shiro; Ishii, Akira

    2011-12-01

    A novel function of nitried-based semiconductor is successfully developed for organic synthesis, in which palladium supported on the surface of S-terminated GaN(0001) serves as a unique green chemical catalyst. In this study we determined the structure of Pd-catalyst supported on S-terminated GaN(0001) surface by means of the density functional theory (DFT) within a Local Density Approximation (LDA). The important role of S on the case of GaN substrate is to make the number of the valence electron to be close to 0, it happened same way for GaAs substrate.

  5. Applying Customer Satisfaction Theory to Community College Planning of Counseling Services.

    Science.gov (United States)

    Hom, Willard C.

    2002-01-01

    This article discusses a framework in which a researcher may apply a customer satisfaction model to the planning of counseling services at the community college level. It also reviews some historical work on satisfaction research with the unique environment of student services in two-year colleges. The article suggests that readers could benefit…

  6. Neutron activation analysis applied to the chemical composition of metallic materials

    International Nuclear Information System (INIS)

    The physical properties of metallic materials, such as mechanical properties, corrosion resistance and others are determined by their chemical composition, which influences the various steps of the production process and the economic value attained by the materials. Instrumental neutron activation analysis was used in this work to evaluate the chemical composition of iron, steel, silicon and ferrosilicon reference materials. The concentration of the elements As, Co, Cr, Mn, Mo, Ni, V and W were analyzed in the iron and steel samples whereas As, Br, Co, Cr, K, Eu, Fe, La, Mn, Mo, Na, Nd, U, Th, Sb, Sc, Sm, Tb, V, W and Yb were determined in silicon and ferrosilicon samples. Accuracy was assessed comparing obtained results to reference materials certified values. Results of about 10 % were achieved for most of the elements. Precision was assessed by replicate measurements, and the results of about 10 % were also achieved. Accuracy and precision results showed that the technique is suitable for the metallic materials composition analysis. Interferences of Cr and Mn in V, Fe and Co in Mn; Co in Fe and Cr in Ti were quantified and only the last one was critical to the analysis of the materials employed in this work. (author)

  7. The Light-Front Coupled-Cluster Method Applied to ϕ41+1 Theory

    International Nuclear Information System (INIS)

    We use the light-front coupled-cluster (LFCC) method to compute the odd-parity massive eigenstate of ϕ41+1 theory. A standard Fock-space truncation of the eigenstate yields a finite set of linear equations for a finite number of wave functions. The LFCC method replaces Fock-space truncation with a more sophisticated truncation; the eigenvalue problem is reduced to a finite set of nonlinear equations without any restriction on Fock space, but with restrictions on the Fock wave functions. We compare our results with those obtained with a Fock-space truncation. (author)

  8. The Quantum Mechanics Solver: How to Apply Quantum Theory to Modern Physics, 2nd edition

    International Nuclear Information System (INIS)

    he hallmark of a good book of problems is that it allows you to become acquainted with an unfamiliar topic quickly and efficiently. The Quantum Mechanics Solver fits this description admirably. The book contains 27 problems based mainly on recent experimental developments, including neutrino oscillations, tests of Bell's inequality, Bose-Einstein condensates, and laser cooling and trapping of atoms, to name a few. Unlike many collections, in which problems are designed around a particular mathematical method, here each problem is devoted to a small group of phenomena or experiments. Most problems contain experimental data from the literature, and readers are asked to estimate parameters from the data, or compare theory to experiment, or both. Standard techniques (e.g., degenerate perturbation theory, addition of angular momentum, asymptotics of special functions) are introduced only as they are needed. The style is closer to a non-specialist seminar rather than an undergraduate lecture. The physical models are kept simple; the emphasis is on cultivating conceptual and qualitative understanding (although in many of the problems, the simple models fit the data quite well). Some less familiar theoretical techniques are introduced, e.g. a variational method for lower (not upper) bounds on ground-state energies for many-body systems with two-body interactions, which is then used to derive a surprisingly accurate relation between baryon and meson masses. The exposition is succinct but clear; the solutions can be read as worked examples if you don't want to do the problems yourself. Many problems have additional discussion on limitations and extensions of the theory, or further applications outside physics (e.g., the accuracy of GPS positioning in connection with atomic clocks; proton and ion tumor therapies in connection with the Bethe-Bloch formula for charged particles in solids). The problems use mainly non-relativistic quantum mechanics and are organised into three

  9. Applying the Theory of Reasoned Action to Entrepreneurship within a University Setting

    Directory of Open Access Journals (Sweden)

    Inés Rueda Sampedro

    2013-01-01

    Full Text Available This paper analyses the effect of the perceived advantages and disadvantages of entrepreneurship surrounding the starting of a new business and it is based on the Theory of Reasoned Action. The sample contains 274 students of the Faculty of Business and Economics (University of Cantabria. A structural equation approach is used to test the research hypotheses. The results obtained show that the entrepreneurship advantages influence a college student’s attitude and later have an impact on their entrepreneurial intentions. However, the disadvantages associated with entrepreneurship have no significant effect.

  10. Thick-Walled Cylinder Theory Applied on a Conical Wedge Anchorage

    DEFF Research Database (Denmark)

    Bennitz, Anders; Grip, Niklas; Schmidt, Jacob Wittrup

    2011-01-01

    Conical wedge anchorages are frequently used to anchor steel tendons in prestressing applications within the construction industry. To replace the steel tendons with non-corrosive and low weight FRPs (Fiber Reinforced Polymers), the different mechanical interactions between the steel and FRPs call...... for further development of the anchorage.In this paper, we derive and examine an analytical model for the internal stresses and strains within the anchorage for a prescribed presetting distance. This model is derived from the theory of thick walled cylinders under the assumptions regarding plane...

  11. Applying attachment theory to effective practice with hard-to-reach youth: the AMBIT approach.

    Science.gov (United States)

    Bevington, Dickon; Fuggle, Peter; Fonagy, Peter

    2015-01-01

    Adolescent Mentalization-Based Integrative Treatment (AMBIT) is a developing approach to working with "hard-to-reach" youth burdened with multiple co-occurring morbidities. This article reviews the core features of AMBIT, exploring applications of attachment theory to understand what makes young people "hard to reach," and provide routes toward increased security in their attachment to a worker. Using the theory of the pedagogical stance and epistemic ("pertaining to knowledge") trust, we show how it is the therapeutic worker's accurate mentalizing of the adolescent that creates conditions for new learning, including the establishment of alternative (more secure) internal working models of helping relationships. This justifies an individual keyworker model focused on maintaining a mentalizing stance toward the adolescent, but simultaneously emphasizing the critical need for such keyworkers to remain well connected to their wider team, avoiding activation of their own attachment behaviors. We consider the role of AMBIT in developing a shared team culture (shared experiences, shared language, shared meanings), toward creating systemic contexts supportive of such relationships. We describe how team training may enhance the team's ability to serve as a secure base for keyworkers, and describe an innovative approach to treatment manualization, using a wiki format as one way of supporting this process. PMID:25782529

  12. Models for Curricular Materials Development: Combining Applied Development Processes with Theory

    Science.gov (United States)

    Appleton, James; Lawrenz, Frances; Craft, Elaine; Cudmore, Wynn; Hall, Jim; Waintraub, Jack

    2007-12-01

    Developing curricular materials for technical and vocational education is particularly challenging because of the comprehensive requirements for technical education and the rapidity with which technical positions are evolving. Well-educated employees are expected to have general communication, reasoning, problem-solving, and behavioral skills in addition to occupation-specific technical knowledge. Furthermore, technical and vocational education materials must meet the needs of various contexts each with its own unique array of factors which must be accommodated. To assist in the process of materials development, this paper presents a comprehensive and contextualized model as a guide for curricular developers. This model was formed through the synthesis of two theoretical and four applied models, with the outline of the applied models occurring as part of a national evaluation of the National Science Foundation's Advanced Technological Education Program. Examples illuminating the elements of the template are provided.

  13. Teaching Fluid Mechanics for Undergraduate Students in Applied Industrial Biology: from Theory to Atypical Experiments

    CERN Document Server

    Absi, Rafik; Dufour, Florence; Huet, Denis; Bennacer, Rachid; Absi, Tahar

    2011-01-01

    EBI is a further education establishment which provides education in applied industrial biology at level of MSc engineering degree. Fluid mechanics at EBI was considered by students as difficult who seemed somewhat unmotivated. In order to motivate them, we applied a new play-based pedagogy. Students were asked to draw inspiration from everyday life situations to find applications of fluid mechanics and to do experiments to verify and validate some theoretical results obtained in course. In this paper, we present an innovative teaching/learning pedagogy which includes the concept of learning through play and its implications in fluid mechanics for engineering. Examples of atypical experiments in fluid mechanics made by students are presented. Based on teaching evaluation by students, it is possible to know how students feel the course. The effectiveness of this approach to motivate students is presented through an analysis of students' teaching assessment. Learning through play proved a great success in fluid...

  14. CO2 (carbon dioxide) fixation by applying new chemical absorption-precipitation methods

    International Nuclear Information System (INIS)

    CO2 (carbon dioxide) is the most common greenhouse gas and most of it is emitted from human activities. The methods for CO2 emission reduction can be divided into physical, chemical, and biochemical methods. Among the physical and chemical methods, CCS (carbon capture and storage) is a well-known reducing technology. However, this method has many disadvantages including the required storage area. In general, CCS requires capture and storage processes. In this study, we propose a method for reusing the absorbed CO2 either in nature or in industry. The emitted CO2 was converted into CO32− using a conversion solution, and then made into a carbonate by combining the conversion solution with metal ions at normal temperature and pressure. The resulting carbonate was analyzed using FT-IR (Fourier transform infrared spectroscopy) and XRD (X-ray diffraction). We verified the formation of a solid consisting of calcite and vaterite. In addition, the conversion solution that was used could be reused in the same process of CCS technology. Our study demonstrates a successful method of reducing and reusing emitted CO2, thereby making CO2 a potential future resource. - Highlights: • This study focused on a new CO2 fixation process method. • In CCS technology, the desorption process requires high thermal energy consumption. • This new method does not require a desorption process because the CO2 is accomplished through CaCO3 crystallization. • A new absorption method is possible instead of the conventional absorption-desorption process. • This is not only a rapid reaction for fixing CO2, but also economically feasible

  15. Towards Applied Disequilibrium Growth Theory: VI Substitution, Money-Holdings, Wealth-Effects and Further Extensions

    OpenAIRE

    Carl Chiarella; Peter Flaschel; Gangolf Groh; Carsten Köper; Willi Semmler

    1999-01-01

    In this paper we present a theoretical disequilibrium growth model of an open economy with a full set of markets and sectors and with heterogeneous agents in the household sector. This model allows, on the one hand, for basic consistency checks, such as fully specified bedget identities and a well-defined steady state refernce path and is therefore carefully specified from the theoretical point of view. On the other hand, the model is already fairly close to applied modern structural model bu...

  16. Improving teamwork abilities across cultural differences: Belbin group role theory applied

    OpenAIRE

    Godskesen, Mirjam Irene

    2009-01-01

    The Belbin method has been applied at the education in Arctic Technology in Greenland as a way of improving the student s teamwork abilities. The feedback from the students is that Belbin is a meaningful and relevant tool and they are very engaged during the teamwork exercises. They get a theoretical approach to teamwork and a language in which they can talk about their own and each others strengths and weaknesses. There are indications that it has positive effect on their subsequ...

  17. INTEGRATING THEORY AND PRACTICE FOR STUDENT ENTREPRENEURS: AN APPLIED LEARNING MODEL

    OpenAIRE

    DAVID GILBERT

    2010-01-01

    This paper reports on an innovative pilot project embedded in a capstone unit of Australia's leading undergraduate degree program in Entrepreneurship. The project was developed as part of an industry linkage pilot agreement between the Entrepreneurship program and one of the 'Big Four' consultancy companies, Deloitte Touche Tohmatsu. A pedagogically innovative model of applied learning is proposed that enabled Higher Education students enrolled in a Bachelor of Business (Entrepreneurship) deg...

  18. Quantum theory as plausible reasoning applied to data obtained by robust experiments

    OpenAIRE

    De Raedt, H.; Katsnelson, M. I.; Michielsen, K.

    2016-01-01

    We review recent work that employs the framework of logical inference to establish a bridge between data gathered through experiments and their objective description in terms of human-made concepts. It is shown that logical inference applied to experiments for which the observed events are independent and for which the frequency distribution of these events is robust with respect to small changes of the conditions under which experiments are carried out yields, without introducing any concept...

  19. Dimensional analysis and extended hydrodynamic theory applied to long-rod penetration of ceramics

    OpenAIRE

    Clayton, J. D.

    2016-01-01

    Principles of dimensional analysis are applied in a new interpretation of penetration of ceramic targets subjected to hypervelocity impact. The analysis results in a power series representation – in terms of inverse velocity – of normalized depth of penetration that reduces to the hydrodynamic solution at high impact velocities. Specifically considered are test data from four literature sources involving penetration of confined thick ceramic targets by tungsten long rod projectiles. The ceram...

  20. Study of capillary and chemical cover applied to reclamation of uranium mine tailings and rock waste

    International Nuclear Information System (INIS)

    The aim of this work is to evaluate the feasibility and the efficiency of the cover applied to uraniferous mining residues with natural products. The studied cover answers three functions, separately studied: the water input control, the oxygen input and radon output control, the infiltrations chemistry control. The infiltration control will be realized by the implementing of a capillary cover integrating a clayey layer. This layer ensures also the tightness function and limit the radon migration to the atmosphere. By a control of the water input in the storage, the capillary cover minimizes the polluted water bulks and limits the pollutants leaking in the environment. (A.L.B.)

  1. 'What's Psychology got to do with it?' Applying psychological theory to understanding failures in modern healthcare settings.

    Science.gov (United States)

    Rydon-Grange, Michelle

    2015-11-01

    The National Health Service (NHS) has, for over four decades, been beset with numerous 'scandals' relating to poor patient care across several diverse clinical contexts. Ensuing inquiries proceed as though each scandal is unique, with recommendations highlighting the need for more staff training, a change of culture within the NHS based upon a 'duty of candour', and proposed criminal sanctions for employees believed to breach good patient care. However, mistakes reoccur and failings in patient safety continue. While inquiries describe what went awry in each case, questions of how and why such failures came to be remain unanswered. Psychology has a role in answering these questions. Applying psychological theory can guide an understanding of the causes that lead to catastrophic failures in healthcare settings. Indeed, what is often neglected in inquiries is the role of human behaviour in contributing to these failures. Drawing upon behavioural, social and cognitive theories, a psychological analysis of key factors, typically present in clinical contexts where serious failures of care occur, is presented. Applying theory and models from the field of psychology can guide further understanding of the precipitants to poor care. PMID:26401049

  2. Applying behavior change theory to technology promoting veteran mental health care seeking.

    Science.gov (United States)

    Whealin, Julia M; Kuhn, Eric; Pietrzak, Robert H

    2014-11-01

    Despite the availability of effective mental health interventions, the vast majority of veterans with a mental disorder underutilize psychological services. Contemporary research has revealed that several factors such as low education, stigma, stoicism, lack of knowledge, and negative beliefs about mental health services are associated with veterans' underutilization of services. In this article, the authors provide an overview of factors that affect symptomatic veterans' decisions about whether to seek mental health services. Second, they describe the theory of planned behavior (Ajzen & Fishbein, 1980), a useful model for understanding mental health care seeking that can inform the development of technology-based interventions designed to increase veterans' willingness to seek psychological services. Third, the authors describe the development of Considering Professional Help, a personalized web-based tool developed by the Department of Veterans Affairs, which has been designed to promote mental health care seeking in veterans with mental health problems. PMID:25384001

  3. Methodology and theory for partial least squares applied to functional data

    CERN Document Server

    Delaigle, Aurore; 10.1214/11-AOS958

    2012-01-01

    The partial least squares procedure was originally developed to estimate the slope parameter in multivariate parametric models. More recently it has gained popularity in the functional data literature. There, the partial least squares estimator of slope is either used to construct linear predictive models, or as a tool to project the data onto a one-dimensional quantity that is employed for further statistical analysis. Although the partial least squares approach is often viewed as an attractive alternative to projections onto the principal component basis, its properties are less well known than those of the latter, mainly because of its iterative nature. We develop an explicit formulation of partial least squares for functional data, which leads to insightful results and motivates new theory, demonstrating consistency and establishing convergence rates.

  4. Range-separated double-hybrid density-functional theory applied to periodic systems

    International Nuclear Information System (INIS)

    Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order Møller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been implemented for periodic systems using Gaussian-type basis functions and the local correlation framework. The performance of these range-separated double hybrids has been benchmarked on a significant set of systems including rare-gas, molecular, ionic, and covalent crystals. The use of spin-component-scaled MP2 for the long-range part has been tested as well. The results show that the value of μ = 0.5 bohr−1 for the range-separation parameter usually used for molecular systems is also a reasonable choice for solids. Overall, these range-separated double hybrids provide a good accuracy for binding energies using basis sets of moderate sizes such as cc-pVDZ and aug-cc-pVDZ

  5. Graph theory analysis of complex brain networks: new concepts in brain mapping applied to neurosurgery.

    Science.gov (United States)

    Hart, Michael G; Ypma, Rolf J F; Romero-Garcia, Rafael; Price, Stephen J; Suckling, John

    2016-06-01

    Neuroanatomy has entered a new era, culminating in the search for the connectome, otherwise known as the brain's wiring diagram. While this approach has led to landmark discoveries in neuroscience, potential neurosurgical applications and collaborations have been lagging. In this article, the authors describe the ideas and concepts behind the connectome and its analysis with graph theory. Following this they then describe how to form a connectome using resting state functional MRI data as an example. Next they highlight selected insights into healthy brain function that have been derived from connectome analysis and illustrate how studies into normal development, cognitive function, and the effects of synthetic lesioning can be relevant to neurosurgery. Finally, they provide a précis of early applications of the connectome and related techniques to traumatic brain injury, functional neurosurgery, and neurooncology. PMID:26544769

  6. Applying Earlier Literacy Research in Iran to Current Literacy Theory and Policy

    Directory of Open Access Journals (Sweden)

    Brian Street

    2013-05-01

    Full Text Available In this paper, I attempt to bring together approaches toliteracy in theory and in practice, drawing upon variousactivities I have been involved in over the years–research inIranian villages during the 1970s; linking research andtheory to literacy policy, with particular reference to acontribution to the Unesco Global Monitoring Report in2004 and involvement in an ongoing adult literacy trainingprogramme appropriately entitled Learning Empowermentthrough Training in Ethnographic Research (LETTER.IJSCL is interested in publishing original research andreview articles on the relationship between society, culture,and language and in particular ‘linking sound theoreticalapproaches on these fields with visible practical applicationsthat can be used by specialists in anthropology, sociology,linguistics, education, intercultural studies, and policymaking’. I hope that this piece on literacy, with duereference to work in Iran, will fit with that brief.

  7. Double-hybrid density-functional theory applied to molecular crystals

    CERN Document Server

    Sharkas, Kamal; Maschio, Lorenzo; Civalleri, Bartolomeo

    2014-01-01

    We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order M{\\o}ller-Plesset (LMP2) perturbation theory, for calculating lattice energies of a set of molecular crystals: urea, formamide, ammonia, and carbon dioxide. All double-hybrid methods perform better on average than the corresponding Kohn-Sham calculations with the same functionals, but generally not better than standard LMP2. The one-parameter double-hybrid approximations based on the PBEsol density functional gives lattice energies per molecule with an accuracy of about 6 kJ/mol, which is similar to the accuracy of LMP2. This conclusion is further verified on molecular dimers and on the hydrogen cyanide crystal.

  8. Time-dependent R-matrix theory applied to two-photon double ionization of He

    CERN Document Server

    van der Hart, H W

    2014-01-01

    We introduce a time-dependent R-matrix theory generalised to describe double ionization processes. The method is used to investigate two-photon double ionization of He by intense XUV laser radiation. We combine a detailed B-spline-based wavefunction description in a extended inner region with a single-electron outer region containing channels representing both single ionization and double ionization. A comparison of wavefunction densities for different box sizes demonstrates that the flow between the two regions is described with excellent accuracy. The obtained two-photon double ionization cross sections are in excellent agreement with other cross sections available. Compared to calculations fully contained within a finite inner region, the present calculations can be propagated over the time it takes the slowest electron to reach the boundary.

  9. Games in the Arctic: applying game theory insights to Arctic challenges

    Directory of Open Access Journals (Sweden)

    Scott Cole

    2014-08-01

    Full Text Available We illustrate the benefits of game theoretic analysis for assisting decision-makers in resolving conflicts and other challenges in a rapidly evolving region. We review a series of salient Arctic issues with global implications—managing open-access fisheries, opening Arctic areas for resource extraction and ensuring effective environmental regulation for natural resource extraction—and provide insights to help reach socially preferred outcomes. We provide an overview of game theoretic analysis in layman's terms, explaining how game theory can help researchers and decision-makers to better understand conflicts, and how to identify the need for, and improve the design of, policy interventions. We believe that game theoretic tools are particularly useful in a region with a diverse set of players ranging from countries to firms to individuals. We argue that the Arctic Council should take a more active governing role in the region by, for example, dispersing information to “players” in order to alleviate conflicts regarding the management of common-pool resources such as open-access fisheries and natural resource extraction. We also identify side payments—that is, monetary or in-kind compensation from one party of a conflict to another—as a key mechanism for reaching a more biologically, culturally and economically sustainable Arctic future. By emphasizing the practical insights generated from an academic discipline, we present game theory as an influential tool in shaping the future of the Arctic—for individual researchers, for inter-disciplinary research and for policy-makers themselves.

  10. Assessing landslide susceptibility by applying fuzzy sets, possibility evidence-based theories

    Directory of Open Access Journals (Sweden)

    Ibsen Chivatá Cárdenas

    2010-04-01

    Full Text Available A landslide susceptibility model was developed for the city of Manizales, Colombia; landslides have been the city’s main environmental problem. Fuzzy sets and possibility and evidence-based theories were used to construct the mo-del due to the set of circumstances and uncertainty involved in the modelling; uncertainty particularly concerned the lack of representative data and the need for systematically coordinating subjective information. Susceptibility and the uncertainty were estimated via data processing; the model contained data concerning mass vulnerability and uncer-tainty. Output data was expressed on a map defined by linguistic categories or uncertain labels as having low, me-dium, high and very high susceptibility; this was considered appropriate for representing susceptibility. A fuzzy spec-trum was developed for classifying susceptibility levels according to perception and expert opinion. The model sho-wed levels of susceptibility in the study area, ranging from low to high susceptibility (medium susceptibility being mo-re frequent. This article shows the details concerning systematic data processing by presenting theories and tools regarding uncertainty. The concept of fuzzy parameters is introduced; this is useful in modelling phenomena regar-ding uncertainty, complexity and nonlinear performance, showing that susceptibility modelling can be feasible. The paper also shows the great convenience of incorporating uncertainty into modelling and decision-making. However, quantifying susceptibility is not suitable when modelling identified uncertainty because incorporating model output information cannot be reduced into exact or real numerical quantities when the nature of the variables is particularly uncertain. The latter concept is applicable to risk assessment.

  11. The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces.

    Science.gov (United States)

    Subotnik, Joseph E; Sodt, Alex; Head-Gordon, Martin

    2008-01-21

    Local coupled-cluster theory provides an algorithm for measuring electronic correlation quickly, using only the spatial locality of localized electronic orbitals. Previously, we showed [J. Subotnik et al., J. Chem. Phys. 125, 074116 (2006)] that one may construct a local coupled-cluster singles-doubles theory which (i) yields smooth potential energy surfaces and (ii) achieves near linear scaling. That theory selected which orbitals to correlate based only on the distances between the centers of different, localized orbitals, and the approximate potential energy surfaces were characterized as smooth using only visual identification. This paper now extends our previous algorithm in three important ways. First, locality is now based on both the distances between the centers of orbitals as well as the spatial extent of the orbitals. We find that, by accounting for the spatial extent of a delocalized orbital, one can account for electronic correlation in systems with some electronic delocalization using fast correlation methods designed around orbital locality. Second, we now enforce locality on not just the amplitudes (which measure the exact electron-electron correlation), but also on the two-electron integrals themselves (which measure the bare electron-electron interaction). Our conclusion is that we can bump integrals as well as amplitudes, thereby gaining a tremendous increase in speed and paradoxically increasing the accuracy of our LCCSD approach. Third and finally, we now make a rigorous definition of chemical smoothness as requiring that potential energy surfaces not support artificial maxima, minima, or inflection points. By looking at first and second derivatives from finite difference techniques, we demonstrate complete chemical smoothness of our potential energy surfaces (bumping both amplitudes and integrals). These results are significant both from a theoretical and from a computationally practical point of view. PMID:18205484

  12. Stochastic theory of nonequilibrium steady states. Part II: Applications in chemical biophysics

    International Nuclear Information System (INIS)

    The mathematical theory of nonequilibrium steady state (NESS) has a natural application in open biochemical systems which have sustained source(s) and sink(s) in terms of a difference in their chemical potentials. After a brief introduction in Section , in Part II of this review, we present the widely studied biochemical enzyme kinetics, the workhorse of biochemical dynamic modeling, in terms of the theory of NESS (Section ). We then show that several phenomena in enzyme kinetics, including a newly discovered activation–inhibition switching (Section ) and the well-known non-Michaelis–Menten-cooperativity (Section ) and kinetic proofreading (Section ), are all consequences of the NESS of driven biochemical systems with associated cycle fluxes. Section is focused on nonlinear and nonequilibrium systems of biochemical reactions. We use the phosphorylation–dephosphorylation cycle (PdPC), one of the most important biochemical signaling networks, as an example (Section ). It starts with a brief introduction of the Delbrück–Gillespie process approach to mesoscopic biochemical kinetics (Sections ). We shall discuss the zeroth-order ultrasensitivity of PdPC in terms of a new concept — the temporal cooperativity (Sections ), as well as PdPC with feedback which leads to biochemical nonlinear bistability (Section ). Also, both are nonequilibrium phenomena. PdPC with a nonlinear feedback is kinetically isomorphic to a self-regulating gene expression network, hence the theory of NESS discussed here could have wide applications to many other biochemical systems.

  13. The application of entransy theory in optimization design of Isopropanol–Acetone–Hydrogen chemical heat pump

    International Nuclear Information System (INIS)

    In the present work, a multi-parameter optimization approach of Isopropanol–Acetone–Hydrogen (IAH) chemical heat pump is developed based on the entransy theory. In the optimization process, the total low-temperature heat consumed by the heat pump system generally decreases while the high-temperature heat recovered by the heat pump increases remarkably. When the temperatures of the reboiler and endothermic reaction are fixed, the temperature of exothermic reaction in the optimal design scheme is larger than that in the initial design scheme, and the high-temperature heat released from the exothermic reactor increases significantly in the optimal design scheme. The enthalpy efficiency (COP) and exergy efficiency monotonously increase as the entransy efficiency increases in the optimization process. The entransy efficiency has a definite physical meaning and pays more attention to the quality of the high-temperature heat recovered by the heat pump than enthalpy efficiency; it does not introduce an additional parameter and has more succinct expression than exergy efficiency. The multi-parameter optimization approach taking entransy efficiency as the objective function is very effective in the optimization design of IAH chemical heat pump. -- Highlights: ► A multi-parameter optimization approach of chemical heat pump is developed. ► The multi-parameter optimization approach is very effective in first and second law. ► Entransy efficiency is defined based on the entransy theory. ► Entransy efficiency is superior to enthalpy efficiency in quality. ► Entransy efficiency has more succinct expression than exergy efficiency.

  14. In vitro OECD test methods applied to screen the estrogenic effect of chemicals, used in Korea.

    Science.gov (United States)

    Lee, Hee-Seok; Park, Eun-Jung; Han, Songyi; Oh, Gyeong-Yong; Kim, Min-Hee; Kang, Hui-Seung; Suh, Jin-Hyang; Oh, Jae-Ho; Lee, Kwang-Soo; Hwang, Myung-Sil; Moon, Guiim; Hong, Jin-Hwan; Hwang, In-Gyun

    2016-09-01

    In this study, 27 chemicals found in household products, which became an issue in Korea were screened for the agonistoc and antagonistic effects against human estrogen receptor using official Organization for Economic Cooperation and Development (OECD) in vitro assays, STTA assay using ERα-HeLa-9903 cell line and BG1Luc ER TA assay. In the case of human ER agonist screening by two assays, all tested chemicals did not show agonist effect against ER. In ER antagonist test by BG1Luc ER TA assay, five surfactants α-dodecyl-ω-hydroxypoly(oxyethylene), alcohols C16-18 ethoxylated, nonylphenol, ethoxylated, 3,6,9,12,15,18,21-heptaoxatritriacontan-1-ol, and α-dodecyl-ω-hydroxypoly(oxy-1,2-ethanediyl)) were found to exhibit weak antagonistic activities. The agonist/antagonist effects against human estrogen receptor of various chemicals, used in Korea by OECD test guideline are reported in this study. These results indicated that two OECD in vitro assays will can be applied in Korea by screening of agonistic/antagonistic effects against human ER of various chemicals. PMID:27317829

  15. Graph Theory with Algorithms and its Applications In Applied Science and Technology

    CERN Document Server

    Saha Ray, Santanu

    2013-01-01

    The book has many important features which make it suitable for both undergraduate and postgraduate students in various branches of engineering and general and applied sciences. The important topics interrelating Mathematics & Computer Science are also covered briefly. The book is useful to readers with a wide range of backgrounds including Mathematics, Computer Science/Computer Applications and Operational Research. While dealing with theorems and algorithms, emphasis is laid on constructions which consist of formal proofs, examples with applications. Uptill, there is scarcity of books in the open literature which cover all the things including most importantly various algorithms and applications with examples.

  16. Aspects of space charge theory applied to dielectric under electron beam irradiation

    International Nuclear Information System (INIS)

    Irradiation of solid dielectric with electron beams has been used as a power full tool in investigations of charge storage and transport in such materials. Some of the results that have been obtained in this area are reviewed and the formulation of a transport equation for excess charge in irradiated insulators is dicussed. This equation is subsequently applied to various experimental set-ups. It is found that space charge effects play an essential role in the establishment of stationary currents in samples subject to quasi-penetrating electron beams. Such effects may, however, be neglected for low electron ranges. Theoretical results are in good agreement with experimental findings by Spear (1955)

  17. Category theory applied to a radically new but logically essential description of time and space

    OpenAIRE

    Yates, Dr. John

    2008-01-01

    McTaggart's ideas on the unreality of time as expressed in "The Nature of Existence" have retained great interest for many years for scholars, academics and other philosophers. In this essay, there is a brief discussion which mentions some of the high points of this philosophical interest, and goes on to apply his ideas to modern physics and neuroscience. It does not discuss McTaggart's C and D series, but does emphasise how the use of derived versions of both his A and B series can be of gre...

  18. Applied welfare economics with discrete choice models: implications of theory for empirical specification

    DEFF Research Database (Denmark)

    Batley, Richard; Ibáñez Rivas, Juan Nicolás

    2013-01-01

    was the link between discrete choice and welfare, which established a basis for applying RUM to public policy analysis, and paved the way for the plethora of applications which have been witnessed over the last 30 years. It will be helpful to clarify precisely what we mean by ‘discrete choice’, since......The apparatus of the Random Utility Model (RUM) first emerged in the early 1960s, with Marschak (1960) and Block and Marschak (1960) translating models originally developed for discriminant analysis in psychophysics (Thurstone, 1927) to the alternative domain of discrete choice analysis in...

  19. Optimization design of recuperator in a chemical heat pump system based on entransy dissipation theory

    International Nuclear Information System (INIS)

    Based on the entransy dissipation theory, the multi-parameter optimization design of recuperator is conducted in an Isopropanol–Acetone–Hydrogen (IAH) chemical heat pump system. The performance of the heat pump system can be improved significantly through the multi-parameter optimization, when the main operation parameters of chemical heat pump remain unchanged. When the main operation parameters of chemical heat pump and the heat transfer area of recuperator remain unchanged, the heat transfer rate of recuperator, the high-temperature heat released from the exothermic reactor, and the coefficient of performance (COP) and exergy efficiency of IAH heat pump system greatly increase while the compressor power decreases remarkably as entransy dissipation number decreases. This is done only by optimizing the combination of design parameters of recuperator taking entransy dissipation number as the objective function under certain constraint conditions, and the cost is no more than the low-temperature waste heat having no practical value. -- Highlights: ► Optimization of heat exchanger based on entransy dissipation is conducted at system level. ► The optimization approach is very effective at both component and system levels. ► The performance of the system is improved significantly after the optimization design. ► The obtained high-temperature heat is improved greatly at the expense of low-temperature heat.

  20. Condutivity effect in electro-coagulation-flotation applied to physico-chemical wastewater treatment

    Directory of Open Access Journals (Sweden)

    Francisco Javier Cuba Terán

    2007-03-01

    Full Text Available This study reports on the effect of conductivity on the simultaneous applicability of water electrolysis , chemical coagulation and flotation fundamentals in the treatment of wastewater with large amounts of suspended matter, characterizing electro-coagulation-flotation (ECF . Results from experiments carried out in a pilot study implanted and operated in the Laboratory of Environment Control (LCA, at the State University of Campinas in Limeira are presented. ECF was developed in an electrolytic reactor where water passed through aluminum electrodes connected to a power supply. Electrochemical reactions promoted Al3+ ions emission from anode, neutralizing repulsive pollutant forces, forming flakes. An evolution of micro hydrogen bubbles occurred, carrying the flakes to the top of the solution, causing flotation and polluter removal. System monitoring aimed at reaching optimal operation conditions regarding time of liquid permanence in the reactor, influence of the NaC1 addition on the increase of affluent conductivity, and influence of polarity inversion over cathodic passivation. Results from carwash wastewater treatment reported 86% efficiency rate for color, 90,15% for turbidity and 85,43% for oil and axle-grease removal.

  1. A model for reliability analysis and calculation applied in an example from chemical industry

    Directory of Open Access Journals (Sweden)

    Pejović Branko B.

    2010-01-01

    Full Text Available The subject of the paper is reliability design in polymerization processes that occur in reactors of a chemical industry. The designed model is used to determine the characteristics and indicators of reliability, which enabled the determination of basic factors that result in a poor development of a process. This would reduce the anticipated losses through the ability to control them, as well as enabling the improvement of the quality of production, which is the major goal of the paper. The reliability analysis and calculation uses the deductive method based on designing of a scheme for fault tree analysis of a system based on inductive conclusions. It involves the use standard logical symbols and rules of Boolean algebra and mathematical logic. The paper eventually gives the results of the work in the form of quantitative and qualitative reliability analysis of the observed process, which served to obtain complete information on the probability of top event in the process, as well as objective decision making and alternative solutions.

  2. Applying the Theory of Planned Behavior in the Purchase of Organic Food

    Directory of Open Access Journals (Sweden)

    Linda Martić Kuran

    2014-12-01

    Full Text Available The main objective of the study was to define factors which influence the purchase intention involving organic food among Croatian consumers. In order to create a theoretical base, this research adopted the theory of planned behavior. The model examines the impact of several independent variables on the intention to purchase organic foods. The study was conducted on a sample of 331 respondents in the territory of Republic of Croatia. Research results indicate that consumer attitudes towards organic food, subjective norms, perceived financial situation, health awareness and knowledge about organic food have a significant impact on the intention involving the purchase of organic food, with subjective norms, attitudes and health awareness being the best predictors of the purchase intention. On the other hand, the relationship between the perceived availability of organic food and the intention to buy organic food was statistically significant. Considering the demographic characteristics of respondents and their correlation with the purchase intention, marital status, age and household income were found to significantly affect the intention to buy organic food, while other demographic variables had no significant impact on the purchase intention. Therefore, the respondents who are married, between 46 and 55 years old and with household incomes of more than 16,000 kuna show a greater intention to buy organic food in comparison with other respondents. The research results have important implications for marketing practice, primarily for advertising.

  3. Assessment of learning powered mobility use—Applying grounded theory to occupational performance

    Directory of Open Access Journals (Sweden)

    Lisbeth Nilsson, PhD, OTR

    2014-10-01

    Full Text Available Collaboration by two grounded theory researchers, who each had developed a learning continuum instrument, led to the emergence of a new tool for assessment of learning powered mobility use. We undertook a rigorous process of comparative reanalysis that included merging, modifying, and expanding our previous research findings. A new instrument together with its facilitating strategies emerged in the course of revisits to our existing rich account of data taken from real environment powered mobility practice over an extensive time period. Instrument descriptors, categories, phases, and stages allow a facilitator to assess actual phase and plot actual occupational performance and provide a learner with the just right challenge through the learning process. Facilitating strategies are described for each of the phases and provide directions for involvement during learner performance. The learning approach is led by a belief system that the intervention is user-led, working in partnership and empowering the learner. The new assessment tool is inclusive of every potential powered mobility user because it focuses on the whole continuum of the learning process of powered mobility use from novice to expert. The new tool was appraised by clinicians and has been used successfully in clinical practice in the United Kingdom and Sweden.

  4. Density Functional Theory applied to magnetic materials: Mn3O4 at different hybrid functionals

    International Nuclear Information System (INIS)

    Antiferromagnetic Mn3O4 in spinel structure was investigated employing the Density Functional Theory at different hybrid functionals with default HF exchange percentage. Structural, electronic and magnetic properties were examined. Structural results were in agreement with experimental and Hartree–Fock results showing that the octahedral site was distorted by the Jahn–Teller effect, which changed the electron density distribution. Band-gap results for B3LYP and B3PW hybrid functionals were closer to the experimental when compared to PBE0. Mulliken Population Analysis revealed magnetic moments very close to ideal d4 and d5 electron configurations of Mn3+ and Mn2+, respectively. Electron density maps are useful to determine that oxygen atoms mediate the electron transfer between octahedral and tetrahedral clusters. Magnetic properties were investigated from theoretical results for exchange coupling constants. Intratetrahedral and tetra-octahedral interactions were observed to be antiferromagnetic, whereas, octahedral sites presented antiferromagnetic interactions in the same layer and ferromagnetic in adjacent layers. Results showed that only default B3LYP was successful to describe magnetic properties of antiferromagnetic materials in agreement with experimental results. - Highlights: • We study structural, electronic and magnetic properties of antiferromagnetic Mn3O4. • B3LYP, B3PW and PBE0 hybrid functionals are compared. • B3LYP and B3PW hybrid functionals are better to band-gap calculations. • Only default B3LYP was successful to describe exchange interactions for Mn3O4

  5. Sensitivity analyses by Generalized Perturbation Theory (GPT) methods applied to GUINEVERE and MYRRHA lead fast reactors

    International Nuclear Information System (INIS)

    The GUINEVERE experiment (Generation of Uninterrupted Intense NEutrons at the lead VEnus REactor) is an experimental program in support of ADS (Accelerator Driven Systems) and Lead Fast Reactor technologies presently carried out at SCK in Mol (Belgium). GUINEVERE is presently part of the 7th EURATOM FP project FREYA (Fast Reactor Experiments for hYbrid Applications) which started on March 2011. The program aims at supporting experimentally the MYRRHA project, which should start by 2023. The present paper is focused on the analysis, by numerical simulations, of the transferability to the MYRRHA reference system, of the behaviour of selected spectral indexes measured in GUINEVERE following a localized or global perturbation in the core. The analysis, carried out by means of GPT (Generalized Perturbation Theory) methodologies implemented in the ERANOS European neutronic code, consisted in the calculation of the different sensitivity coefficients required for determining the correlation coefficients among analogous integral quantities in GUINEVERE and MYRRHA. To obtain such correlation coefficients the dispersion matrix BOLNA, at 15 energy groups, has been used. The results, which include a discussion on the different calculated sensitivity profiles, show a very good correlation for all the spectral indexes taken into account, especially for the high energy spectral indexes. (author)

  6. Improving the quality of manually acquired data: Applying the theory of planned behaviour to data quality

    Energy Technology Data Exchange (ETDEWEB)

    Murphy, Glen D. [Cooperative Research Centre for Integrated Engineering Asset Management (CIEAM), School of Management, Queensland University of Technology, PO Box 2434, Brisbane 4001 (Australia)], E-mail: gd.murphy@qut.edu.au

    2009-12-15

    The continued reliance of manual data capture in engineering asset intensive organisations highlights the critical role played by those responsible for recording raw data. The potential for data quality variance across individual operators also exposes the need to better manage this particular group. This paper evaluates the relative importance of the human factors associated with data quality. Using the theory of planned behaviour this paper considers the impact of attitudes, perceptions and behavioural intentions on the data collection process in an engineering asset context. Two additional variables are included, those of time pressure and operator feedback. Time pressure is argued to act as a moderator between intention and data collection behaviour, while perceived behavioural control will moderate the relationship between feedback and data collection behaviour. Overall the paper argues that the presence of best practice procedures or threats of disciplinary sanction are insufficient controls to determine data quality. Instead those concerned with improving the data collection performance of operators should consider the operator's perceptions of group attitude towards data quality, the level of feedback provided to data collectors and the impact of time pressures on procedure compliance. A range of practical recommendations are provided to those wishing to improve the quality of their manually acquired data.

  7. Improving the quality of manually acquired data: Applying the theory of planned behaviour to data quality

    International Nuclear Information System (INIS)

    The continued reliance of manual data capture in engineering asset intensive organisations highlights the critical role played by those responsible for recording raw data. The potential for data quality variance across individual operators also exposes the need to better manage this particular group. This paper evaluates the relative importance of the human factors associated with data quality. Using the theory of planned behaviour this paper considers the impact of attitudes, perceptions and behavioural intentions on the data collection process in an engineering asset context. Two additional variables are included, those of time pressure and operator feedback. Time pressure is argued to act as a moderator between intention and data collection behaviour, while perceived behavioural control will moderate the relationship between feedback and data collection behaviour. Overall the paper argues that the presence of best practice procedures or threats of disciplinary sanction are insufficient controls to determine data quality. Instead those concerned with improving the data collection performance of operators should consider the operator's perceptions of group attitude towards data quality, the level of feedback provided to data collectors and the impact of time pressures on procedure compliance. A range of practical recommendations are provided to those wishing to improve the quality of their manually acquired data.

  8. The theory of planned behavior applied to young people's use of social networking Web sites.

    Science.gov (United States)

    Pelling, Emma L; White, Katherine M

    2009-12-01

    Despite the increasing popularity of social networking Web sites (SNWs), very little is known about the psychosocial variables that predict people's use of these Web sites. The present study used an extended model of the theory of planned behavior (TPB), including the additional variables of self-identity and belongingness, to predict high-level SNW use intentions and behavior in a sample of young people ages 17 to 24 years. Additional analyses examined the impact of self-identity and belongingness on young people's addictive tendencies toward SNWs. University students (N = 233) completed measures of the standard TPB constructs (attitude, subjective norm, and perceived behavioral control), the additional predictor variables (self-identity and belongingness), demographic variables (age, gender, and past behavior), and addictive tendencies. One week later, they reported their engagement in high-level SNW use during the previous week. Regression analyses partially supported the TPB: attitude and subjective norm significantly predicted intentions to engage in high-level SNW use with intention significantly predicting behavior. Self-identity, but not belongingness, significantly contributed to the prediction of intention and, unexpectedly, behavior. Past behavior also significantly predicted intention and behavior. Self-identity and belongingness significantly predicted addictive tendencies toward SNWs. Overall, the present study revealed that high-level SNW use is influenced by attitudinal, normative, and self-identity factors, findings that can be used to inform strategies that aim to modify young people's high levels of use or addictive tendencies for SNWs. PMID:19788377

  9. Self-consistent Random Phase Approximation applied to a schematic model of the field theory

    International Nuclear Information System (INIS)

    The self-consistent Random Phase Approximation (SCRPA) is a method allowing in the mean-field theory inclusion of the correlations in the ground and excited states. It has the advantage of not violating the Pauli principle in contrast to RPA, that is based on the quasi-bosonic approximation; in addition, numerous applications in different domains of physics, show a possible variational character. However, the latter should be formally demonstrated. The first model studied with SCRPA is the anharmonic oscillator in the region where one of its symmetries is spontaneously broken. The ground state energy is reproduced by SCRPA more accurately than RPA, with no violation of the Ritz variational principle, what is not the case for the latter approximation. The success of SCRPA is the the same in case of ground state energy for a model mixing bosons and fermions. At the transition point the SCRPA is correcting RPA drastically, but far from this region the correction becomes negligible, both methods being of similar precision. In the deformed region in the case of RPA a spurious mode occurred due to the microscopical character of the model.. The SCRPA may also reproduce this mode very accurately and actually it coincides with an excitation in the exact spectrum

  10. APPLYING THE THEORY OF CONSTRAINTS TO INCREASE ECONOMIC VALUE ADDED: PART 2—IMPLEMENTATION

    Directory of Open Access Journals (Sweden)

    M. Smith

    2012-01-01

    Full Text Available

    ENGLISH ABSTRACT: This article describes a way to implement the holistic approach of the Theory of Constraints (TOC which will lead to an increase in the Economic Value Added (EVA of a business. The approach consists of two parts: the adoption of the holistic approach, and the implementation of a new company strategy. The pitfalls in implementing a holistic approach are discussed. The elements of a company strategy that is compatible with the holistic approach are described.

    AFRIKAANSE OPSOMMING: Hierdie artikel beskryf ‘n metode hoe om die holistiese benadering van die Teorie van Beperkinge (TVB te implementeer met die doel om die Ekonomiese Toegevoegde Waarde (ETW van ’n besigheid te vermeerder. Die benadering is tweeledig: die ingebruikneming van die holistiese benadering, en die implementering van ’n nuwe besigheidsstrategie. Die moontlike probleme in die implementering van die holistiese benadering word bespreek. Die elemente van ’n besigheidsstrategie wat versoenbaar is met die holistiese benadering word beskryf.

  11. Applying the polyvagal theory to children's emotion regulation: Social context, socialization, and adjustment.

    Science.gov (United States)

    Hastings, Paul D; Nuselovici, Jacob N; Utendale, William T; Coutya, Julie; McShane, Kelly E; Sullivan, Caroline

    2008-12-01

    Effective emotion regulation is essential for children's positive development. Polyvagal theory provides a framework for understanding how parasympathetic regulation of cardiac activity contributes to children's adaptive versus maladaptive functioning. Maintenance of cardiac respiratory sinus arrhythmia (RSA) under social challenge should support emotion regulation and behavioral adjustment. Children's effective parasympathetic regulation and behavioral adjustment should be supported by appropriate parental socialization. These proposals were evaluated in a short-term longitudinal study of 94 preschool-aged children. Parenting and basal RSA were measured at home, then 6-10 months later behavioral adjustment and RSA in lab baseline and socially challenging contexts were measured. Children with relatively higher RSA in social challenge than at baseline (DeltaRSA) had fewer internalizing problems (IP) and externalizing problems (EP), and better behavioral self-regulation (SR). Mothers who used more negative control had children with lower DeltaRSA, more IP and EP, and less SR. Structural equation modeling showed that vagal regulation mediated associations between maternal negative control and children's adjustment; maternal negative control did not predict EP or SR after accounting for DeltaRSA. Associations were consistent across boys and girls, with one exception: Higher DeltaRSA was significantly associated with fewer EP in boys only. These findings suggest that the practical significance of physiological regulation might be best revealed in ecologically valid procedures, and that children's physiological mechanisms of emotion regulation are shaped by their experiences of parental socialization. PMID:18722499

  12. The theory of planned behavior as applied to preoperative smoking abstinence.

    Directory of Open Access Journals (Sweden)

    Yu Shi

    Full Text Available Abstinence from smoking on the morning of surgery may improve outcomes. This study examined the explicatory power of the Theory of Planned Behavior (TPB to predict smoking behavior on the morning of surgery, testing the hypothesis that the constructs of attitude, subjective norm, and perceived behavioral control (PBC will predict intent to abstain from smoking the morning of surgery, and that intent will predict behavior. TPB constructs were assessed in 169 pre-surgical patients. Smoking behavior on the morning of surgery was assessed by self-report and CO monitoring. Correlations and structural equation modeling (SEM were used to determine associations between measures and behavior. All TPB measures, including intent as predicted by the TPB, were correlated with both a lower rate of self-reported smoking on the morning of surgery and lower CO levels. The SEM showed a good fit to the data. In the SEM, attitude and PBC, but not subjective norm, were significantly associated with intent to abstain, explaining 46% of variance. The effect of PBC on CO levels was partially mediated by intent. The amount of variance in behavior explained by these TPB constructs was modest (10% for CO levels. Thus, attitude and perceived behavioral control explain a substantial portion of the intent to maintain preoperative abstinence on the morning of elective surgery, and intent and perceived behavioral control explain a more modest but significant amount of the variance in actual smoking behavior.Clinical Trials.gov registration: NCT01014455.

  13. Applying the Theory of Planned Behavior to healthy eating behaviors in urban Native American youth

    Directory of Open Access Journals (Sweden)

    Smith Chery

    2006-05-01

    Full Text Available Abstract Background To investigate the efficacy of the Theory of Planned Behavior (TPB to predict healthy eating behavior in a group of urban Native American youth. Methods Native American boys and girls (n = 139, ages 9–18 years old, were given a self-administered survey to assess eating behavior using the TBP constructs (intention, attitude, subjective norm, barriers, self-efficacy, and perceived behavioral control. Youth were also measured for height and weight and body mass index (BMI was calculated. Bivariate correlations and stepwise regression analyses of TBP model were performed with SPSS software. Results No association was found between intention and healthy eating behavior. However, independently healthy eating behavior was correlated with barriers (0.46, attitude (0.44, perceived behavioral control (0.35, and subjective norm (0.34. The most predictive barriers to eating healthy included the availability and taste of foods. Boys' eating behavior was most predicted by subjective norm, while girls' eating behavior was most predicted by barriers. Conclusion Lack of association between intention and healthy eating behavior suggests that factors other than intentions may drive healthy eating behaviors in urban Native American youth. Results indicate that programs promoting healthy eating to youth might focus on collaborating with families to make healthy foods more appealing to youth.

  14. Range-separated double-hybrid density-functional theory applied to periodic systems

    Energy Technology Data Exchange (ETDEWEB)

    Sansone, Giuseppe; Civalleri, Bartolomeo; Maschio, Lorenzo, E-mail: lorenzo.maschio@unito.it [Dipartimento di Chimica and NIS (Nanostructured Interfaces and Surfaces) Centre, Università di Torino, via Giuria 5, I-10125 Torino (Italy); Usvyat, Denis [Institute for Physical and Theoretical Chemistry, Universität Regensburg, Universitätsstrasse 31, D-93040 Regensburg (Germany); Toulouse, Julien [Sorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France); CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France); Sharkas, Kamal [Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000 (United States)

    2015-09-14

    Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order Møller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been implemented for periodic systems using Gaussian-type basis functions and the local correlation framework. The performance of these range-separated double hybrids has been benchmarked on a significant set of systems including rare-gas, molecular, ionic, and covalent crystals. The use of spin-component-scaled MP2 for the long-range part has been tested as well. The results show that the value of μ = 0.5 bohr{sup −1} for the range-separation parameter usually used for molecular systems is also a reasonable choice for solids. Overall, these range-separated double hybrids provide a good accuracy for binding energies using basis sets of moderate sizes such as cc-pVDZ and aug-cc-pVDZ.

  15. Applied data-centric social sciences concepts, data, computation, and theory

    CERN Document Server

    Sato, Aki-Hiro

    2014-01-01

    Applied data-centric social sciences aim to develop both methodology and practical applications of various fields of social sciences and businesses with rich data. Specifically, in the social sciences, a vast amount of data on human activities may be useful for understanding collective human nature. In this book, the author introduces several mathematical techniques for handling a huge volume of data and analysing collective human behaviour. The book is constructed from data-oriented investigation, with mathematical methods and expressions used for dealing with data for several specific problems. The fundamental philosophy underlying the book is that both mathematical and physical concepts are determined by the purposes of data analysis. This philosophy is shown throughout exemplar studies of several fields in socio-economic systems. From a data-centric point of view, the author proposes a concept that may change people’s minds and cause them to start thinking from the basis of data. Several goals underlie ...

  16. Tilting-Pad Journal Bearings with Active Lubrication Applied as Calibrated Shakers: Theory and Experiment

    DEFF Research Database (Denmark)

    Cerda Varela, Alejandro Javier; Santos, Ilmar

    2014-01-01

    In recent years, a continuous research effort has transformed the conventional tilting-pad journal bearing into a mechatronic machine element. The addition of electromechanical elements provides the possibility of generating controllable forces over the rotor as a function of a suitable control...... dependent calibration function, i.e. the transfer function between control signal and force over the rotor. This work presents a theoretical model of the calibration function for a tilting-pad journal bearing with active lubrication. The bearing generates controllable forces by injecting pressurized oil...... signal. Such forces can be applied in order to perform parameter identification procedures in-situ, which enables evaluation of the mechanical condition of the machine in a non-invasive way. The usage of a controllable bearing as a calibrated shaker requires obtaining the bearing specific frequency...

  17. Adolescent Health Promotion Model and The Impact of Oral Health Behavior of Nursing Intervention Applied to The Information Proccessing Theory

    OpenAIRE

    Üstüner Top, Fadime; Ocakçı, Ayşe Ferda

    2012-01-01

    This research is planned to assess the impact of oral and dental health behavior of nursing intervention applied to Health Promotion Model and the Information Processing Theory of adolescents with low oral and dental health behavior. The method of research is experimental design with pre-test and post test control groups. According to the results of oral health care form, individuals that form %25 of the slice on attitude scale are placed in the experimental (n=40) and control (n=40) groups w...

  18. Chemical, spectroscopic, and ab initio modelling approach to interfacial reactivity applied to anion retention by siderite

    International Nuclear Information System (INIS)

    Among the many radionuclides contained in high-level nuclear waste, 79Se was identified as a potential threat to the safety of long term underground storage. However, siderite (FeCO3) is known to form upon corrosion of the waste container, and the impact of this mineral on the fate of selenium was not accounted for. In this work, the interactions between selenium oxyanions - selenate and selenite - and siderite were investigated. To this end, both experimental characterizations (solution chemistry, X-ray Absorption Spectroscopy - XAS) and theoretical studies (ab initio modelling using Density Functional Theory - DFT ) were performed. Selenite and selenate (≤ 103 M) retention experiments by siderite suspensions (75 g/L ) at neutral pH in reducing glovebox (5 % H2) showed that selenite is quantitatively immobilized by siderite after 48 h of reaction time, when selenate is only partly immobilized after 10 days. In the selenite case, XAS showed that immobilized selenium is initially present as Se(IV) probably sorbed on siderite surface. After 10 days of reaction, selenite ions are quantitatively reduced and form poorly crystalline elementary selenium. Selenite retention and reduction kinetics are therefore distinct. On the other hand, the fraction of immobilized selenate retained in the solid fraction does not appear to be significantly reduced over the probed timescale (10 days). For a better understanding of the reduction mechanism of selenite ions by siderite, the properties of bulk and perfect surfaces of siderite were modelled using DFT. We suggest that the properties of the valence electrons can be correctly described only if the symmetry of the fundamental state electronic density is lower than the experimental crystallographic symmetry. We then show that the retention of simple molecules as O2 or H2O on siderite and magnesite (10-14) perfect surfaces (perfect cleavage plane, whose surface energy is the lowest according to DFT) can be modelled with good

  19. Applying radiation approaches to the control of public risks from chemical agents

    International Nuclear Information System (INIS)

    risks from chemical and biological agents, the technical people involved should make certain that the major scientific considerations have a prominent role in the decision-making processes, not just assumptions, hypotheses and axioms adopted in lieu of facts

  20. Testing knowledge of human gross anatomy in medical school: an applied contextual-learning theory method.

    Science.gov (United States)

    Clough, R W; Lehr, R P

    1996-01-01

    The traditional gross anatomy laboratory experience, with modifications in evaluations that we outline later, meets the criteria of contextual-learning theory, expands the repertoire of core objectives we identify for our students, and may increase the likelihood of cognitive permanence of anatomical data. Our subjects included approximately 54 first-year medical students from each of three sequential class years (1996, 1997, 1998). As an alternative to more typical written and practical exams, examinations in a major portion of our gross anatomy program consist of two approximately 30 minute oral expositions by each student to his or her peers and a faculty member. Students demonstrate specific detail on cadaver, x-ray, cross sections, or a model. Clinical applications, spatial relationships, nomenclature, and functions are strongly emphasized. The results of this teaching approach to the utilization of anatomical knowledge in clinical situations requires further assessment: however, new attributes have been afforded our students with implementation of the present program: First, students learn anatomical detail equally well as the students of the more traditional system (based on board exam results). Second, students who completed the program indicate that this approach provides a useful simulation of what is expected later in their training. Third, students gradually gain confidence in verbal presentation, they demonstrate cognitive synthesis of separate conceptual issues, they retain information, and they are quite visibly more enthusiastic about anatomy and its importance in medicine. Our program demonstrates that the learning of applicable human anatomy is facilitated in a contextual-learning environment. Moreover, by learning anatomy in this way, other equally beneficial attributes are afforded the medical student, including, but not limited to, increases in communication skills, confidence in verbal presentation, synthesis of anatomical concepts

  1. Complex Network Theory Applied to the Growth of Kuala Lumpur's Public Urban Rail Transit Network.

    Directory of Open Access Journals (Sweden)

    Rui Ding

    Full Text Available Recently, the number of studies involving complex network applications in transportation has increased steadily as scholars from various fields analyze traffic networks. Nonetheless, research on rail network growth is relatively rare. This research examines the evolution of the Public Urban Rail Transit Networks of Kuala Lumpur (PURTNoKL based on complex network theory and covers both the topological structure of the rail system and future trends in network growth. In addition, network performance when facing different attack strategies is also assessed. Three topological network characteristics are considered: connections, clustering and centrality. In PURTNoKL, we found that the total number of nodes and edges exhibit a linear relationship and that the average degree stays within the interval [2.0488, 2.6774] with heavy-tailed distributions. The evolutionary process shows that the cumulative probability distribution (CPD of degree and the average shortest path length show good fit with exponential distribution and normal distribution, respectively. Moreover, PURTNoKL exhibits clear cluster characteristics; most of the nodes have a 2-core value, and the CPDs of the centrality's closeness and betweenness follow a normal distribution function and an exponential distribution, respectively. Finally, we discuss four different types of network growth styles and the line extension process, which reveal that the rail network's growth is likely based on the nodes with the biggest lengths of the shortest path and that network protection should emphasize those nodes with the largest degrees and the highest betweenness values. This research may enhance the networkability of the rail system and better shape the future growth of public rail networks.

  2. Managing common resources in local and global systems. Applying theory across scales

    Energy Technology Data Exchange (ETDEWEB)

    Karlsson, Sylvia [ed.

    1997-12-31

    The main point brought forward in this publication is the productiveness of applying theoretical elements, developed within common property resource (CPR) literature, to a broader field of cases on different scales. The common framework for the contributions is a series of seminars held at the Department of Water and Environmental Studies in the spring of 1996, covering expanding work during the last decade on common property resource (CPR) management. It is obvious that there were a broad range of definitions of the concept CPR in the literature. The common pool/property resource concepts are both used, often depending on the resource studied, and authors in this volume have used both terms accordingly. Certain points are raised from empirical cases presented in this volume that are partly missing or not thoroughly stressed in other work in the area of CPR management and which crystallized much clearer when contrasting the situation for cases from different scales. Separate abstracts have been performed for five of the seven contributions

  3. Density functional theory for green chemical catalyst supported on S-terminated GaN(0001)

    Energy Technology Data Exchange (ETDEWEB)

    Yokoyama, Mami; Ishii, Akira [Tottori University, Koyama-minami 4-101, 680-8552 (Japan); Tsukamoto, Shiro [Anan National College of Technology, 265 Aoki Minobayashi, Anan (Japan)

    2011-02-15

    A novel function of nitrid-based semiconductor is successfully developed for organic synthesis, in which palladium supported on the surface of S-terminated GaN(0001) serves as a unique green chemical catalyst. In this study we determined the structure of Pd-catalyst supported on S-terminated GaN(0001) surface by means of the density functional theory (DFT) within a Local Density Approximation (LDA). The important role of S on the case of GaN substrate is to make the number of the valence electron to be close to 0, in contrast to the case of GaAs (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  4. Metaheuristic Algorithms Applied to Bioenergy Supply Chain Problems: Theory, Review, Challenges, and Future

    Directory of Open Access Journals (Sweden)

    Krystel K. Castillo-Villar

    2014-11-01

    Full Text Available Bioenergy is a new source of energy that accounts for a substantial portion of the renewable energy production in many countries. The production of bioenergy is expected to increase due to its unique advantages, such as no harmful emissions and abundance. Supply-related problems are the main obstacles precluding the increase of use of biomass (which is bulky and has low energy density to produce bioenergy. To overcome this challenge, large-scale optimization models are needed to be solved to enable decision makers to plan, design, and manage bioenergy supply chains. Therefore, the use of effective optimization approaches is of great importance. The traditional mathematical methods (such as linear, integer, and mixed-integer programming frequently fail to find optimal solutions for non-convex and/or large-scale models whereas metaheuristics are efficient approaches for finding near-optimal solutions that use less computational resources. This paper presents a comprehensive review by studying and analyzing the application of metaheuristics to solve bioenergy supply chain models as well as the exclusive challenges of the mathematical problems applied in the bioenergy supply chain field. The reviewed metaheuristics include: (1 population approaches, such as ant colony optimization (ACO, the genetic algorithm (GA, particle swarm optimization (PSO, and bee colony algorithm (BCA; and (2 trajectory approaches, such as the tabu search (TS and simulated annealing (SA. Based on the outcomes of this literature review, the integrated design and planning of bioenergy supply chains problem has been solved primarily by implementing the GA. The production process optimization was addressed primarily by using both the GA and PSO. The supply chain network design problem was treated by utilizing the GA and ACO. The truck and task scheduling problem was solved using the SA and the TS, where the trajectory-based methods proved to outperform the population

  5. Functionalized gold nanoparticle supported sensory mechanisms applied in detection of chemical and biological threat agents: a review.

    Science.gov (United States)

    Upadhyayula, Venkata K K

    2012-02-17

    There is a great necessity for development of novel sensory concepts supportive of smart sensing capabilities in defense and homeland security applications for detection of chemical and biological threat agents. A smart sensor is a detection device that can exhibit important features such as speed, sensitivity, selectivity, portability, and more importantly, simplicity in identifying a target analyte. Emerging nanomaterial based sensors, particularly those developed by utilizing functionalized gold nanoparticles (GNPs) as a sensing component potentially offer many desirable features needed for threat agent detection. The sensitiveness of physical properties expressed by GNPs, e.g. color, surface plasmon resonance, electrical conductivity and binding affinity are significantly enhanced when they are subjected to functionalization with an appropriate metal, organic or biomolecular functional groups. This sensitive nature of functionalized GNPs can be potentially exploited in the design of threat agent detection devices with smart sensing capabilities. In the presence of a target analyte (i.e., a chemical or biological threat agent) a change proportional to concentration of the analyte is observed, which can be measured either by colorimetric, fluorimetric, electrochemical or spectroscopic means. This article provides a review of how functionally modified gold colloids are applied in the detection of a broad range of threat agents, including radioactive substances, explosive compounds, chemical warfare agents, biotoxins, and biothreat pathogens through any of the four sensory means mentioned previously. PMID:22244163

  6. Polynomial similarity transformation theory: A smooth interpolation between coupled cluster doubles and projected BCS applied to the reduced BCS Hamiltonian

    Science.gov (United States)

    Degroote, Matthias; Henderson, Thomas M.; Zhao, Jinmo; Dukelsky, Jorge; Scuseria, Gustavo E.

    2016-03-01

    We present a similarity transformation theory based on a polynomial form of a particle-hole pair excitation operator. In the weakly correlated limit, this polynomial becomes an exponential, leading to coupled cluster doubles. In the opposite strongly correlated limit, the polynomial becomes an extended Bessel expansion and yields the projected BCS wave function. In between, we interpolate using a single parameter. The effective Hamiltonian is non-Hermitian and this polynomial similarity transformation theory follows the philosophy of traditional coupled cluster, left projecting the transformed Hamiltonian onto subspaces of the Hilbert space in which the wave function variance is forced to be zero. Similarly, the interpolation parameter is obtained through minimizing the next residual in the projective hierarchy. We rationalize and demonstrate how and why coupled cluster doubles is ill suited to the strongly correlated limit, whereas the Bessel expansion remains well behaved. The model provides accurate wave functions with energy errors that in its best variant are smaller than 1% across all interaction strengths. The numerical cost is polynomial in system size and the theory can be straightforwardly applied to any realistic Hamiltonian.

  7. Chemical ultraviolet absorbers topically applied in a skin barrier mimetic formulation remain in the outer stratum corneum of porcine skin.

    Science.gov (United States)

    Haque, T; Crowther, J M; Lane, M E; Moore, D J

    2016-08-20

    The objective of the present study was to evaluate the fate of three chemical sunscreens, isoamyl p-methoxycinnamate (IPMC), diethylamino hydroxybenzoyl hexyl benzoate (DHHB), and bis-ethylhexylphenol methoxyphenyl triazine (BEMT), topically applied to mammalian skin from a skin barrier mimetic oil-in-water formulation. High Performance Liquid Chromatography (HPLC) methods were developed for the analysis of each molecule and validated. Franz cell permeation studies were conducted following application of finite doses of the formulations to excised porcine skin. A vehicle formulation containing no sunscreens was evaluated as a control. Permeation studies were conducted for 12h after which full mass balance studies were carried out. Analysis of individual UV sunscreens was achieved with HPLC following application of the formulation to the skin with no interference from the vehicle components. No skin permeation of any of the chemical sunscreens was evident after 12h. While sunscreens were detected in up to 12 tape strips taken from the SC, 87% or more of the applied doses recovered in the first 5 tape strips. When corrected for the amount of protein removed per tape strip this corresponded to a penetration depth in porcine stratum corneum of ∼1.7μm. Mass balance studies indicated total recovery values were within accepted guidelines for cosmetic formulations. Overall, only superficial penetration into the SC was observed for each compound. These findings are consistent with the physicochemical properties of the selected UV absorbing molecules and their formulation into an ordered biomimetic barrier formulation thus support their intended use in topical consumer formulations designed to protect from UV exposure. To our knowledge this is the first report of depth profiling of chemical sunscreens in the SC that combines tape stripping and protein determination following in vitro Franz cell studies. PMID:27321112

  8. Answer first: Applying the heuristic-analytic theory of reasoning to examine student intuitive thinking in the context of physics

    Science.gov (United States)

    Kryjevskaia, Mila; Stetzer, MacKenzie R.; Grosz, Nathaniel

    2014-12-01

    We have applied the heuristic-analytic theory of reasoning to interpret inconsistencies in student reasoning approaches to physics problems. This study was motivated by an emerging body of evidence that suggests that student conceptual and reasoning competence demonstrated on one task often fails to be exhibited on another. Indeed, even after instruction specifically designed to address student conceptual and reasoning difficulties identified by rigorous research, many undergraduate physics students fail to build reasoning chains from fundamental principles even though they possess the required knowledge and skills to do so. Instead, they often rely on a variety of intuitive reasoning strategies. In this study, we developed and employed a methodology that allowed for the disentanglement of student conceptual understanding and reasoning approaches through the use of sequences of related questions. We have shown that the heuristic-analytic theory of reasoning can be used to account for, in a mechanistic fashion, the observed inconsistencies in student responses. In particular, we found that students tended to apply their correct ideas in a selective manner that supported a specific and likely anticipated conclusion while neglecting to employ the same ideas to refute an erroneous intuitive conclusion. The observed reasoning patterns were consistent with the heuristic-analytic theory, according to which reasoners develop a "first-impression" mental model and then construct an argument in support of the answer suggested by this model. We discuss implications for instruction and argue that efforts to improve student metacognition, which serves to regulate the interaction between intuitive and analytical reasoning, is likely to lead to improved student reasoning.

  9. Local and linear chemical reactivity response functions at finite temperature in density functional theory

    International Nuclear Information System (INIS)

    We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model

  10. Local and linear chemical reactivity response functions at finite temperature in density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Franco-Pérez, Marco, E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México, D.F. 09340 (Mexico); Ayers, Paul W., E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Gázquez, José L., E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México, D.F. 09340 (Mexico); Vela, Alberto, E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Departamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav), Av. Instituto Politécnico Nacional 2508, México, D.F. 07360 (Mexico)

    2015-12-28

    We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model.

  11. Functionalized gold nanoparticle supported sensory mechanisms applied in detection of chemical and biological threat agents: A review

    International Nuclear Information System (INIS)

    Highlights: ► Smart sensors are needed for detection of chemical and biological threat agents. ► Smart sensors detect analytes with rapid speed, high sensitivity and selectivity. ► Functionalized gold nanoparticles (GNPs) can potentially smart sense threat agents. ► Functionalized GNPs support multiple analytical methods for sensing threat agents. ► Threat agents of all types can be detected using functionalized GNPs. - Abstract: There is a great necessity for development of novel sensory concepts supportive of smart sensing capabilities in defense and homeland security applications for detection of chemical and biological threat agents. A smart sensor is a detection device that can exhibit important features such as speed, sensitivity, selectivity, portability, and more importantly, simplicity in identifying a target analyte. Emerging nanomaterial based sensors, particularly those developed by utilizing functionalized gold nanoparticles (GNPs) as a sensing component potentially offer many desirable features needed for threat agent detection. The sensitiveness of physical properties expressed by GNPs, e.g. color, surface plasmon resonance, electrical conductivity and binding affinity are significantly enhanced when they are subjected to functionalization with an appropriate metal, organic or biomolecular functional groups. This sensitive nature of functionalized GNPs can be potentially exploited in the design of threat agent detection devices with smart sensing capabilities. In the presence of a target analyte (i.e., a chemical or biological threat agent) a change proportional to concentration of the analyte is observed, which can be measured either by colorimetric, fluorimetric, electrochemical or spectroscopic means. This article provides a review of how functionally modified gold colloids are applied in the detection of a broad range of threat agents, including radioactive substances, explosive compounds, chemical warfare agents, biotoxins, and

  12. Functionalized gold nanoparticle supported sensory mechanisms applied in detection of chemical and biological threat agents: A review

    Energy Technology Data Exchange (ETDEWEB)

    Upadhyayula, Venkata K.K., E-mail: Upadhyayula.Venkata@epa.gov [Oak Ridge Institute of Science and Education (ORISE), MC-100-44, PO Box 117, Oak Ridge, TN 37831 (United States)

    2012-02-17

    Highlights: Black-Right-Pointing-Pointer Smart sensors are needed for detection of chemical and biological threat agents. Black-Right-Pointing-Pointer Smart sensors detect analytes with rapid speed, high sensitivity and selectivity. Black-Right-Pointing-Pointer Functionalized gold nanoparticles (GNPs) can potentially smart sense threat agents. Black-Right-Pointing-Pointer Functionalized GNPs support multiple analytical methods for sensing threat agents. Black-Right-Pointing-Pointer Threat agents of all types can be detected using functionalized GNPs. - Abstract: There is a great necessity for development of novel sensory concepts supportive of smart sensing capabilities in defense and homeland security applications for detection of chemical and biological threat agents. A smart sensor is a detection device that can exhibit important features such as speed, sensitivity, selectivity, portability, and more importantly, simplicity in identifying a target analyte. Emerging nanomaterial based sensors, particularly those developed by utilizing functionalized gold nanoparticles (GNPs) as a sensing component potentially offer many desirable features needed for threat agent detection. The sensitiveness of physical properties expressed by GNPs, e.g. color, surface plasmon resonance, electrical conductivity and binding affinity are significantly enhanced when they are subjected to functionalization with an appropriate metal, organic or biomolecular functional groups. This sensitive nature of functionalized GNPs can be potentially exploited in the design of threat agent detection devices with smart sensing capabilities. In the presence of a target analyte (i.e., a chemical or biological threat agent) a change proportional to concentration of the analyte is observed, which can be measured either by colorimetric, fluorimetric, electrochemical or spectroscopic means. This article provides a review of how functionally modified gold colloids are applied in the detection of a broad

  13. Long-term effects of gypsiferous coal combustion ash applied at disposal levels on soil chemical properties

    International Nuclear Information System (INIS)

    Currently, there is renewed interest in the agricultural utilization of coal combustion byproducts. Field sites where high rates (112 Mg) ha-1 of high gypsum coal combustion spent bed ashes were surface applied in 1980 within fruit tree orchard rows were identified and sampled with depth. The objective of this study was to examine the effects on long-term exposure/leaching of these mateials on soil profile chemical properties. When applied, the material had an aqueous pH of 12.5 and consisted of about 52% calcium sulfate, 33% calcium oxide and 15% coal ash residues. Eleven years after ash applications, soil pH is significantly higher in the top 66 cm of the treated sites compared to unamended sites. This has been accompanied by increases in extractable and total calcium and total boron and sulfur with a concomitant reduction in extractable magnesium. Remaining pieces of the applied spent bed material are composed primarily of calcite and quartz with some gypsum associated with large pieces

  14. Thermodynamic chemical energy transfer mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium chemical reactions

    International Nuclear Information System (INIS)

    Chemical energy transfer mechanisms at finite temperature are explored by a chemical energy transfer theory which is capable of investigating various chemical mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium. Gibbs energy fluxes are obtained as a function of chemical potential, time, and displacement. Diffusion, convection, internal convection, and internal equilibrium chemical energy fluxes are demonstrated. The theory reveals that there are chemical energy flux gaps and broken discrete symmetries at the activation chemical potential, time, and displacement. The statistical, thermodynamic theory is the unification of diffusion and internal convection chemical reactions which reduces to the non-equilibrium generalization beyond the quasi-equilibrium theories of migration and diffusion processes. The relationship between kinetic theories of chemical and electrochemical reactions is also explored. The theory is applied to explore non-equilibrium chemical reactions as an illustration. Three variable separation constants indicate particle number constants and play key roles in describing the distinct chemical reaction mechanisms. The kinetics of chemical energy transfer accounts for the four control mechanisms of chemical reactions such as activation, concentration, transition, and film chemical reactions. - Highlights: • Chemical energy transfer theory is proposed for non-, quasi-, and equilibrium. • Gibbs energy fluxes are expressed by chemical potential, time, and displacement. • Relationship between chemical and electrochemical reactions is discussed. • Theory is applied to explore nonequilibrium energy transfer in chemical reactions. • Kinetics of non-equilibrium chemical reactions shows the four control mechanisms

  15. Application of density functional theory (DFT) to study the properties and degradation of natural estrogen hormones with chemical oxidizers

    International Nuclear Information System (INIS)

    Estrone (E1), 17β-estradiol (E2), estriol (E3), equilin (EQ) and 17α-estradiol (17α) estrogen hormones are released by humans and animals and have been detected in the environment and municipal wastewater treatment plants. The structural and electronic properties of natural hormone molecules are investigated by performing density functional theory calculations and used to predict their properties and chemical behavior. Quantitative structure property relationship (QSPR) approach is applied to correlate the estrogenicity associated with the natural estrogen hormones according to their molecular properties. The obtained relationship reveals the importance of the frontier molecular orbital energy in the interpretation of estrogenic activity of hormones, which is consistent with the previous research. Moreover, the obtained molecular descriptors also aid determination of the degradability of hormones, and to rationalize degradation pathways, with chemical oxidizers such as ozone and hydroxyl radical. Both types of interactions belong to the orbital-controlled reactions. The active sites determined by Fukui functions for the estrogen hormone molecules confirm the reaction pattern that initiates the attack of the aromatic ring for both ozone and hydroxyl radical. The reactive sites of the molecules are mapped with subsequent reaction intermediates and compared with experimental data obtained from the literature. - Highlights: ►DFT methods described in this paper are suitable for predicting the degradation behavior of natural estrogen hormones. ►Using QSAR, the estrogenicity of natural hormones was determined by DFT descriptors. ►The sites of primary ozone and hydroxyl radical attack were predicted using DFT, and findings confirmed by experimental data.

  16. Application of density functional theory (DFT) to study the properties and degradation of natural estrogen hormones with chemical oxidizers

    Energy Technology Data Exchange (ETDEWEB)

    Rokhina, Ekaterina V.; Suri, Rominder P.S., E-mail: rominder.suri@temple.edu

    2012-02-15

    Estrone (E1), 17{beta}-estradiol (E2), estriol (E3), equilin (EQ) and 17{alpha}-estradiol (17{alpha}) estrogen hormones are released by humans and animals and have been detected in the environment and municipal wastewater treatment plants. The structural and electronic properties of natural hormone molecules are investigated by performing density functional theory calculations and used to predict their properties and chemical behavior. Quantitative structure property relationship (QSPR) approach is applied to correlate the estrogenicity associated with the natural estrogen hormones according to their molecular properties. The obtained relationship reveals the importance of the frontier molecular orbital energy in the interpretation of estrogenic activity of hormones, which is consistent with the previous research. Moreover, the obtained molecular descriptors also aid determination of the degradability of hormones, and to rationalize degradation pathways, with chemical oxidizers such as ozone and hydroxyl radical. Both types of interactions belong to the orbital-controlled reactions. The active sites determined by Fukui functions for the estrogen hormone molecules confirm the reaction pattern that initiates the attack of the aromatic ring for both ozone and hydroxyl radical. The reactive sites of the molecules are mapped with subsequent reaction intermediates and compared with experimental data obtained from the literature. - Highlights: Black-Right-Pointing-Pointer DFT methods described in this paper are suitable for predicting the degradation behavior of natural estrogen hormones. Black-Right-Pointing-Pointer Using QSAR, the estrogenicity of natural hormones was determined by DFT descriptors. Black-Right-Pointing-Pointer The sites of primary ozone and hydroxyl radical attack were predicted using DFT, and findings confirmed by experimental data.

  17. Recent Developments in the Theory of Mechanisms in Radiation Chemical Processes

    International Nuclear Information System (INIS)

    Recent developments in the mechanisms of radiation-initiated chemical reactions are reviewed. The role of ion molecule processes is reviewed, with particular reference to the radiation chemistry of methane. In this system, the existence of reactions of excited molecules, in addition to ionic processes is deduced. It is shown that, in the radiolysis of methane, unsaturated hydrocarbons play a considerable part in the mechanism of reaction. Developments in ionic polymerization and also polymerization under heterogenous conditions are reviewed. The importance of reactant purity, and also cleanliness of reaction vessels is discussed. The effect of an applied external potential in solid state polymerization is briefly reviewed. The importance of free-radical processes to radiation chemists is considered in the light of the Dow process for the production of ethyl bromide. (author)

  18. Power generation mixes evaluation applying the mean-variance theory. Analysis of the choices for Japanese energy policy

    International Nuclear Information System (INIS)

    Optimal Japanese power generation mixes in 2030, for both economic efficiency and energy security (less cost variance risk), are evaluated by applying the mean-variance portfolio theory. Technical assumptions, including remaining generation capacity out of the present generation mix, future load duration curve, and Research and Development risks for some renewable energy technologies in 2030, are taken into consideration as either the constraints or parameters for the evaluation. Efficiency frontiers, which consist of the optimal generation mixes for several future scenarios, are identified, taking not only power balance but also capacity balance into account, and are compared with three power generation mixes submitted by the Japanese government as 'the choices for energy and environment'. (author)

  19. Analysis of Arbitrary Reflector Antennas Applying the Geometrical Theory of Diffraction Together with the Master Points Technique

    Directory of Open Access Journals (Sweden)

    María Jesús Algar

    2013-01-01

    Full Text Available An efficient approach for the analysis of surface conformed reflector antennas fed arbitrarily is presented. The near field in a large number of sampling points in the aperture of the reflector is obtained applying the Geometrical Theory of Diffraction (GTD. A new technique named Master Points has been developed to reduce the complexity of the ray-tracing computations. The combination of both GTD and Master Points reduces the time requirements of this kind of analysis. To validate the new approach, several reflectors and the effects on the radiation pattern caused by shifting the feed and introducing different obstacles have been considered concerning both simple and complex geometries. The results of these analyses have been compared with the Method of Moments (MoM results.

  20. Self-absorption theory applied to rocket measurements of the nitric oxide (1, 0) gamma band in the daytime thermosphere

    Science.gov (United States)

    Eparvier, F. G.; Barth, C. A.

    1992-01-01

    Observations of the UV fluorescent emissions of the NO (1, 0) and (0, 1) gamma bands in the lower-thermospheric dayglow, made with a sounding rocket launched on March 7, 1989 from Poker Flat, Alaska, were analyzed. The resonant (1, 0) gamma band was found to be attenuated below an altitude of about 120 km. A self-absorption model based on Holstein transmission functions was developed for the resonant (1, 0) gamma band under varying conditions of slant column density and temperature and was applied for the conditions of the rocket flight. The results of the model agreed with the measured attenuation of the band, indicating the necessity of including self-absorption theory in the analysis of satellite and rocket limb data of NO.

  1. Effect of applied dc bias voltage on composition, chemical bonding and mechanical properties of carbon nitride films prepared by PECVD

    Institute of Scientific and Technical Information of China (English)

    LI Hong-xuan; XU Tao; HAO Jun-ying; CHEN Jian-min; ZHOU Hui-di; XUE Qun-ji; LIU Hui-wen

    2004-01-01

    Carbon nitride films were deposited on Si (100) substrates using plasma-enhanced chemical vapor deposition (PECVD) technique from CH4 and N2 at different applied dc bias voltage. The microstructure, composition and chemical bonding of the resulting films were characterized by Raman spectroscopy, Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD). The mechanical properties such as hardness and elastic modulus of the films were evaluated using nano-indentation. As the results, the Raman spectra, showing the G and D bands, indicate the amorphous structure of the films. XPS and FTIR measurements demonstrate the existence of various carbon-nitride bonds in the films and the hydrogenation of carbon nitride phase. The composition ratio of N to C, the nano-hardness and the elastic modulus of the carbon nitride films increase with increasing dc bias voltage and reach the maximums at a dc bias voltage of 300 V, then they decrease with further increase of the dc bias voltage. Moreover, the XRD analyses indicate that the carbon nitride film contains some polycrystalline C3N4 phase embedded in the amorphous matrix at optimized deposition condition of dc bias voltage of 300 V.

  2. Effect of the natural winemaking process applied at industrial level on the microbiological and chemical characteristics of wine.

    Science.gov (United States)

    Sannino, Ciro; Francesca, Nicola; Corona, Onofrio; Settanni, Luca; Cruciata, Margherita; Moschetti, Giancarlo

    2013-09-01

    The composition of yeast and lactic acid bacteria (LAB) communities and the chemical evolution of the large-scale commercial vinification of Catarratto IGT Sicilia, carried out under the biological regime, was followed from grape harvest until bottling. Simultaneously to the maximum growth of yeasts, LAB counts reached high level of concentration (6-7 log CFU mL(-1)) during the first steps of the alcoholic fermentation. Yeast identification was determined applying different molecular methods. The highest species biodiversity was observed on grape and must samples taken soon after pressing. Saccharomyces cerevisiae was detected at dominant concentrations during the entire winemaking process. LAB cultures were grouped and identified by a combined phenotypic and genotypic approach. Leuconostoc mesenteroides, Lactobacillus hilgardii and Lactobacillus plantarum species were identified; the last was the main LAB recognized during vinification. The winemaking process was also chemically monitored. The alcoholic content was approximately 12.67% (v v(-1)) at bottling; pH, volatile acidity and total acidity showed a moderate increase during vinification. Tartaric, citric and malic acids decreased until bottling, while lactic acid showed a rapid increase at the end of maceration and bottling. Trans-caffeil tartaric acid was the most abundant phenolic compound and volatile organic compounds (VOC) were mainly represented by isoamylic alcohol, isobutanol, ethyl acetate and octanoic acid. PMID:23611824

  3. Prediction of radical scavenging activities of anthocyanins applying adaptive neuro-fuzzy inference system (ANFIS) with quantum chemical descriptors.

    Science.gov (United States)

    Jhin, Changho; Hwang, Keum Taek

    2014-01-01

    Radical scavenging activity of anthocyanins is well known, but only a few studies have been conducted by quantum chemical approach. The adaptive neuro-fuzzy inference system (ANFIS) is an effective technique for solving problems with uncertainty. The purpose of this study was to construct and evaluate quantitative structure-activity relationship (QSAR) models for predicting radical scavenging activities of anthocyanins with good prediction efficiency. ANFIS-applied QSAR models were developed by using quantum chemical descriptors of anthocyanins calculated by semi-empirical PM6 and PM7 methods. Electron affinity (A) and electronegativity (χ) of flavylium cation, and ionization potential (I) of quinoidal base were significantly correlated with radical scavenging activities of anthocyanins. These descriptors were used as independent variables for QSAR models. ANFIS models with two triangular-shaped input fuzzy functions for each independent variable were constructed and optimized by 100 learning epochs. The constructed models using descriptors calculated by both PM6 and PM7 had good prediction efficiency with Q-square of 0.82 and 0.86, respectively. PMID:25153627

  4. Applying the model of goal-directed behavior, including descriptive norms, to physical activity intentions: A contribution to improving the theory of planned behavior

    OpenAIRE

    ESPOSITO GABRIELE; VAN BAVEL Rene; Baranowski, Tom; DUCH BROWN NESTOR

    2016-01-01

    The theory of planned behaviour (TPB) has received its fair share of criticism lately, including calls for it to retire. We contribute to improving the theory by testing extensions such as the model of goal-directed behaviour (MGDB, which adds desire and anticipated positive and negative emotions) applied to physical activity (PA) intention. We also test the inclusion of a descriptive norm construct as an addition to the subjective norms construct, also applied to PA, resulting in two additio...

  5. Dynamic behavior of chemical reactivity indices in density functional theory: A Bohn-Oppenheimer quantum molecular dynamics study

    Indian Academy of Sciences (India)

    Shubin Liu

    2005-09-01

    Dynamic behaviors of chemical concepts in density functional theory such as frontier orbitals (HOMO/LUMO), chemical potential, hardness, and electrophilicity index have been investigated in this work in the context of Bohn-Oppenheimer quantum molecular dynamics in association with molecular conformation changes. Exemplary molecular systems like CH$^{+}_{5}$ , Cl- (H2O)30 and Ca2+ (H2O)15 are studied at 300 K in the gas phase, demonstrating that HOMO is more dynamic than LUMO, chemical potential and hardness often fluctuate concurrently. It is argued that DFT concepts and indices may serve as a good framework to understand molecular conformation changes as well as other dynamic phenomena.

  6. Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift

    International Nuclear Information System (INIS)

    We have developed the multicomponent hybrid density functional theory [MC-(HF+DFT)] method with polarizable continuum model (PCM) for the analysis of molecular properties including both nuclear quantum effect and solvent effect. The chemical shifts and H/D isotope shifts of the picolinic acid N-oxide (PANO) molecule in chloroform and acetonitrile solvents are applied by B3LYP electron exchange-correlation functional for our MC-(HF+DFT) method with PCM (MC-B3LYP/PCM). Our MC-B3LYP/PCM results for PANO are in reasonable agreement with the corresponding experimental chemical shifts and isotope shifts. We further investigated the applicability of our method for acetylacetone in several solvents

  7. Making good theory practical: five lessons for an Applied Social Identity Approach to challenges of organizational, health, and clinical psychology.

    Science.gov (United States)

    Haslam, S Alexander

    2014-03-01

    Social identity research was pioneered as a distinctive theoretical approach to the analysis of intergroup relations but over the last two decades it has increasingly been used to shed light on applied issues. One early application of insights from social identity and self-categorization theories was to the organizational domain (with a particular focus on leadership), but more recently there has been a surge of interest in applications to the realm of health and clinical topics. This article charts the development of this Applied Social Identity Approach, and abstracts five core lessons from the research that has taken this forward. (1) Groups and social identities matter because they have a critical role to play in organizational and health outcomes. (2) Self-categorizations matter because it is people's self-understandings in a given context that shape their psychology and behaviour. (3) The power of groups is unlocked by working with social identities not across or against them. (4) Social identities need to be made to matter in deed not just in word. (5) Psychological intervention is always political because it always involves some form of social identity management. Programmes that seek to incorporate these principles are reviewed and important challenges and opportunities for the future are identified. PMID:24627990

  8. Correlation of 1H NMR Chemical Shift for Aqueous Solutions by Statistical Associating Fluid Theory Association Model

    Institute of Scientific and Technical Information of China (English)

    许波; 李浩然; 王从敏; 许映杰; 韩世钧

    2005-01-01

    1H NMR chemical shifts of binary aqueous mixtures of acylamide, alcohol, dimethyl sulphoxide (DMSO), and acetone are correlated by statistical associating fluid theory (SAFT) association model. The comparison between SAFT association model and Wilson equation shows that the former is better for dealing with aqueous solutions. Finally, the specialties of both models are discussed.

  9. Collaborations for Leadership in Applied Health Research and Care: lessons from the theory of communities of practice

    Directory of Open Access Journals (Sweden)

    Harvey Gill

    2011-06-01

    Full Text Available Abstract Background The paper combines the analytical and instrumental perspectives on communities of practice (CoPs to reflect on potential challenges that may arise in the process of interprofessional and inter-organisational joint working within the Collaborations for Leaderships in Applied Health Research and Care (CLAHRCs--partnerships between the universities and National Health Service (NHS Trusts aimed at conducting applied health research and translating its findings into day-to-day clinical practice. Discussion The paper discusses seminal theoretical literature on CoPs as well as previous empirical research on the role of these communities in healthcare collaboration, which is organised around the following three themes: knowledge sharing within and across CoPs, CoP formation and manageability, and identity building in CoPs. It argues that the multiprofessional and multi-agency nature of the CLAHRCs operating in the traditionally demarcated organisational landscape of the NHS may present formidable obstacles to knowledge sharing between various professional groupings, formation of a shared 'collaborative' identity, and the development of new communities within the CLAHRCs. To cross multiple boundaries between various professional and organisational communities and hence enable the flow of knowledge, the CLAHRCs will have to create an effective system of 'bridges' involving knowledge brokers, boundary objects, and cross-disciplinary interactions as well as address a number of issues related to professional and organisational identification. Summary The CoP approach can complement traditional 'stage-of-change' theories used in the field of implementation research and provide a basis for designing theory-informed interventions and evaluations. It can help to illuminate multiple boundaries that exist between professional and organisational groups within the CLAHRCs and suggest ways of crossing those boundaries to enable knowledge transfer

  10. Density functional theory of chemical reactivity indices in some ion-molecule reaction systems

    International Nuclear Information System (INIS)

    Three isoelectronic reactions, proton transfer (PT), hydrogen abstraction (HA), and electron transfer (ET), of NH3+ with NH3, H2O, and HF have been studied using ab initio molecular orbital calculations. For the reaction of NH3+ + H2O, the energy of the transition state (TS) is higher than that of the reactants. This is consistent with the experimental observation that the rate constant is less than the average dipole orientation (ADO) rate constant. It seems reasonable that the reaction rate for the reaction NH3+ + H2O would hardly depend on the V2 mode of NH3+ at least for low-lying excited states (Eint≤ 0.714 eV) of the V2 mode, because the V2 contributes mainly to the normal mode orthogonal to the reaction coordinate at the TS. This is consistent with experimental observation. A similiar prediction can be made for the NH3+ + HF reaction. The electron transfer processes for the HA reactions have been examined in terms of the intrinsic reaction coordinate (IRC). The order of reactivity with NH3+ is NH3>H2O>HF. It is found that the degree of the electron transfer and the reactivity are correlated with the absolute hardness η of NH3, H2O, and HF. this is accord with the softness as the chemical reactivity index in the density functional theory. 25 refs., 6 fig., 4 tab

  11. A Density Functional Theory study of the chemical surface modification of {beta}-SiC nanopores

    Energy Technology Data Exchange (ETDEWEB)

    Calvino, M.; Trejo, A.; Cuevas, J.L.; Carvajal, E.; Duchen, G.I. [Instituto Politecnico Nacional, ESIME-Culhuacan, Av. Santa Ana 1000, 04430, D.F. (Mexico); Cruz-Irisson, M., E-mail: irisson@ipn.mx [Instituto Politecnico Nacional, ESIME-Culhuacan, Av. Santa Ana 1000, 04430, D.F. (Mexico)

    2012-09-20

    The dependence of the electronic band structure and density of states on the chemical surface passivation of cubic porous silicon carbide (PSiC) is investigated by means of the ab-initio Density Functional Theory and the supercell method in which pores with different sizes and morphologies were created. The porous structures were modeled by removing atoms in the [0 0 1] direction producing two different surface chemistries; one with both Silicon (Si) and Carbon (C) atoms and the other with only Si or C atoms. The changes in the electronic band gap due to a Si-rich and C-rich phase in the porous surfaces are studied with two kind of surface passivation, one with hydrogen atoms and other with a combination between hydrogen and oxygen atoms. The calculations show that for the hydrogenated case, the band gap is larger for the C-rich than for the Si-rich case. For the partial oxygenation the tendency is contrary, by decreasing and increasing the band gap for the C-rich and Si-rich configuration, respectively, according to the percentage of oxygen in the pore surface.

  12. Applying the theory of planned behaviour to multiple sclerosis patients’ decisions on disease modifying therapy – questionnaire concept and validation

    Science.gov (United States)

    2012-01-01

    willing to comply with social norm (p = .012). Conclusions The questionnaire seems to provide a valid way of explaining patients’ inherent decision processes and to be sensitive towards varying levels of elaboration. Similar tools based on the theory of planned behaviour could be applied to other decision making scenarios. PMID:22747904

  13. Applying the theory of planned behaviour to multiple sclerosis patients’ decisions on disease modifying therapy – questionnaire concept and validation

    Directory of Open Access Journals (Sweden)

    Kasper Jürgen

    2012-07-01

    and were less willing to comply with social norm (p = .012. Conclusions The questionnaire seems to provide a valid way of explaining patients’ inherent decision processes and to be sensitive towards varying levels of elaboration. Similar tools based on the theory of planned behaviour could be applied to other decision making scenarios.

  14. A holistic approach combining factor analysis, positive matrix factorization, and chemical mass balance applied to receptor modeling.

    Science.gov (United States)

    Selvaraju, N; Pushpavanam, S; Anu, N

    2013-12-01

    Rapid urbanization and population growth resulted in severe deterioration of air quality in most of the major cities in India. Therefore, it is essential to ascertain the contribution of various sources of air pollution to enable us to determine effective control policies. The present work focuses on the holistic approach of combining factor analysis (FA), positive matrix factorization (PMF), and chemical mass balance (CMB) for receptor modeling in order to identify the sources and their contributions in air quality studies. Insight from the emission inventory was used to remove subjectivity in source identification. Each approach has its own limitations. Factor analysis can identify qualitatively a minimal set of important factors which can account for the variations in the measured data. This step uses information from emission inventory to qualitatively match source profiles with factor loadings. This signifies the identification of dominant sources through factors. PMF gives source profiles and source contributions from the entire receptor data matrix. The data from FA is applied for rank reduction in PMF. Whenever multiple solutions exist, emission inventory identifies source profiles uniquely, so that they have a physical relevance. CMB identifies the source contributions obtained from FA and PMF. The novel approach proposed here overcomes the limitations of the individual methods in a synergistic way. The adopted methodology is found valid for a synthetic data and also the data of field study. PMID:23832184

  15. Analytical Modeling of a Loop Heat Pipe with a Flat Evaporator by Applying Thin-Film Theory

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Eui Guk [Korea Institute of Energy Research, Daejeon (Korea, Republic of); Boo, Joon Hong [Korea Aerospace University, Goyang (Korea, Republic of)

    2010-12-15

    A steady-state analytical model was presented for a loop heat pipe (LHP) with an evaporator that has a flat geometry. On the basis of a series of reviews of the relevant literature, a sequence of calculations was proposed to predict the temperatures and pressures at each important part of the LHP: the evaporator, liquid reservoir (compensation chamber), liquid line, vapor line, and condenser. The analysis of the evaporator, which is the only part in the LHP that has a capillary structure, was emphasized. Thin-film theory is applied to account for the pressure and temperature in the region adjacent to the liquid-vapor interface in the evaporator. The present study introduced a unique method to estimate the liquid temperature at the interface. Relative freedom was assumed in the configuration of a condenser with a simplified liquid-vapor interface. Our steady-state model was validated by experimental results available in the literature. The relative error was within 3% on the absolute temperature scale, and reasonable agreement was obtained.

  16. Analytical Modeling of a Loop Heat Pipe with a Flat Evaporator by Applying Thin-Film Theory

    International Nuclear Information System (INIS)

    A steady-state analytical model was presented for a loop heat pipe (LHP) with an evaporator that has a flat geometry. On the basis of a series of reviews of the relevant literature, a sequence of calculations was proposed to predict the temperatures and pressures at each important part of the LHP: the evaporator, liquid reservoir (compensation chamber), liquid line, vapor line, and condenser. The analysis of the evaporator, which is the only part in the LHP that has a capillary structure, was emphasized. Thin-film theory is applied to account for the pressure and temperature in the region adjacent to the liquid-vapor interface in the evaporator. The present study introduced a unique method to estimate the liquid temperature at the interface. Relative freedom was assumed in the configuration of a condenser with a simplified liquid-vapor interface. Our steady-state model was validated by experimental results available in the literature. The relative error was within 3% on the absolute temperature scale, and reasonable agreement was obtained

  17. Effects of Social Support About Physical Activity on Social Networking Sites: Applying the Theory of Planned Behavior.

    Science.gov (United States)

    Zhang, Ni; Campo, Shelly; Yang, Jingzhen; Janz, Kathleen F; Snetselaar, Linda G; Eckler, Petya

    2015-01-01

    Despite the physical and mental health benefits of leisure-time physical activity (LTPA), only about half of college students participate in the recommended amount of LTPA. While college students are avid users of social network sites (SNSs), whether SNSs would be an effective channel for promoting LTPA through peer social support is unclear. The aim of this study was to explore the effects of social support from students' contacts on SNSs on their intention to participate in LTPA, applying the Theory of Planned Behavior. Participants were recruited through a mass e-mail sent to undergraduate students at a large Midwestern university in fall 2011. In total, 439 surveys were analyzed. Descriptive analyses and analysis for mediating effects were conducted. Social support about LTPA from contacts on SNSs has indirect effect on intention through affective attitude, instrumental attitude, and perceived behavioral control (PBC). The results indicate that social support about LTPA from contacts on SNSs might not be effective to change students' intention unless attitudes and PBC are changed. Future interventions aiming to promote students' intention to participate in LTPA by increasing support from contacts on SNSs should increase affective attitude, instrumental attitude, and PBC at the same time. PMID:26086237

  18. [Applying Mishel's Uncertainty Theory to the Care of a Patient After Living-Donor Kidney Transplantation: A Care Experience].

    Science.gov (United States)

    Fang, Ting-Nien; Lin, Chiu-Chu

    2016-02-01

    Kidney transplantation greatly benefits end-stage renal disease patients, as they no longer must bear the torment of hemodialysis. However, the effectiveness of living-donor kidney transplantation is often negatively impacted by various complications, which patients may learn to control through related self-care strategies. However, lack of information on these complications and related strategies may lead to feelings of uncertainty and worries over the prognosis. This article discusses a nursing experience with a patient who underwent living-donor kidney transplantation and who suffered from immense uncertainty and prognosis-related worry. Based on the assessment framework of Mishel's uncertainty theory, the authors identified the cause of the subject's uncertainty and offered thorough information regarding post-transplant care. During the period of care, the subject gained self-care knowledge and skills. Furthermore, he learned to apply self-recording, a technique that enabled him to self-monitor the progress of his disease progress, which reduced his sense of insecurity significantly. Ultimately, the subject turned uncertainty into motivation in order to actively participate in his treatment and to maintain optimum health status. PMID:26813071

  19. Studying Human Resource Information Systems Implementation using Adaptive Structuration Theory: The Case of an HRIS Implementation at Dow Chemical Company

    NARCIS (Netherlands)

    Ruel, Huub; Bondarouk, Tanya; Ruel, Huub; Guiderdoni-Jourdain, Karine; Oiry, Ewan

    2009-01-01

    Research on Human Resource Information Systems (HRIS) implementation lacks theoretical depth and richness. For that reason this paper applies a theory to HRIS implementation developed by Gerardine DeSanctis and Marshal Scott Poole originally for studying information systems implementation, namely Ad

  20. From Dark to Bright: First-Order Perturbation Theory with Analytical Mode Normalization for Plasmonic Nanoantenna Arrays Applied to Refractive Index Sensing

    Science.gov (United States)

    Weiss, T.; Mesch, M.; Schäferling, M.; Giessen, H.; Langbein, W.; Muljarov, E. A.

    2016-06-01

    We present a first-order perturbation theory to calculate the frequency shift and linewidth change of photonic resonances in one- and two-dimensional periodic structures under modifications of the surrounding refractive index. Our method is based on the resonant state expansion, for which we extend the analytical mode normalization to periodic structures. We apply this theory to calculate the sensitivity of bright dipolar and much darker quadrupolar plasmonic modes by determining the maximum shift and optimal sensing volume.

  1. Accounting for the dissociating properties of organic chemicals in LCIA: an uncertainty analysis applied to micropollutants in the assessment of freshwater ecotoxicity

    OpenAIRE

    Morais, Sérgio Alberto; Delerue-Matos, Cristina; Gabarrell, Xavier

    2013-01-01

    In life cycle impact assessment (LCIA) models, the sorption of the ionic fraction of dissociating organic chemicals is not adequately modeled because conventional non-polar partitioning models are applied. Therefore, high uncertainties are expected when modeling the mobility, as well as the bioavailability for uptake by exposed biota and degradation, of dissociating organic chemicals. Alternative regressions that account for the ionized fraction of a molecule to estimate fate para...

  2. Development of Taiwanese government’s climate policy after the Kyoto protocol: Applying policy network theory as an analytical framework

    International Nuclear Information System (INIS)

    Given its limited involvement in and recognition by international organizations, Taiwan is not presently a signatory to the United Nations Framework Convention on Climate Change (UNFCCC) or the Kyoto Protocol. The objective of this study is to analyze how and the extent to which changes in an exogenous factor, namely the Kyoto Protocol and Post-Kyoto climate negotiations, affect and ultimately lead to the formulation of and changes in the Taiwanese government's climate policy. This study applies policy network theory to examine the development of and changes in the Taiwanese government's climate policy. The results demonstrate that international climate agreements and negotiations play a key role in the development of, changes to, and transformation of Taiwan's climate policy. Scarce evidence was found in this study to demonstrate that domestic or internal factors affect climate change policy. Despite its lack of participation in the UNFCCC and the Kyoto Protocol, Taiwan has adopted national climate change strategies, action plans, and programs to reduce greenhouse gas emissions. However, these climate policies and measures are fairly passive and aim to only conform to the minimal requirements for developing countries under international climate agreements and negotiations. This process results in inconsistent and variable climate policies, targets, and regulations. - Highlights: • Taiwan is not a signatory to the UNFCCC or its Kyoto Protocol. • International climate agreements strongly affected Taiwan's climate policy. • Little evidence was found that domestic factors affect Taiwan's climate policy. • New climate policies, regulations, and laws are formulated and implemented. • Climate policies, targets, and regulations change frequently and are inconsistent

  3. The (kinetic) theory of active particles applied to learning dynamics. Comment on "Collective learning modeling based on the kinetic theory of active particles" by D. Burini et al.

    Science.gov (United States)

    Nieto, J.

    2016-03-01

    The learning phenomena, their complexity, concepts, structure, suitable theories and models, have been extensively treated in the mathematical literature in the last century, and [4] contains a very good introduction to the literature describing the many approaches and lines of research developed about them. Two main schools have to be pointed out [5] in order to understand the two -not exclusive- kinds of existing models: the stimulus sampling models and the stochastic learning models. Also [6] should be mentioned as a survey where two methods of learning are pointed out, the cognitive and the social, and where the knowledge looks like a mathematical unknown. Finally, as the authors do, we refer to the works [9,10], where the concept of population thinking was introduced and which motivate the game theory rules as a tool (both included in [4] to develop their theory) and [7], where the ideas of developing a mathematical kinetic theory of perception and learning were proposed.

  4. Preparing Ex-Offenders for Work: Applying the Self-Determination Theory to Social Cognitive Career Counseling

    Science.gov (United States)

    Johnson, Kaprea F.

    2013-01-01

    Ex-offenders, persons with criminal and limited job histories, are being released into communities every year. Social cognitive career theory (SCCT) focuses on several cognitive-person variables and on the interaction effect with the environment. Conceptually, the author views the integration of SCCT and the self-determination theory as a…

  5. Predicting Intentions to Eat a Healthful Diet by College Baseball Players: Applying the Theory of Planned Behavior

    Science.gov (United States)

    Pawlak, Roman; Malinauskas, Brenda; Rivera, David

    2009-01-01

    Objective: To assess factors important to college baseball players regarding intention to eat a healthful diet within the Theory of Planned Behavior. Design: A survey based on the Theory of Planned Behavior was administered during the 2006 summer league season from 5 of the Northern Division teams of the Coastal Plain League. Participants: Male…

  6. Rigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy

    CERN Document Server

    Lan, Tran Nguyen; Zgid, Dominika

    2016-01-01

    We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping the description of the environment at a lower cost. We apply SEET to molecular examples where commonly our chosen subsystem is made out of a set of strongly correlated orbitals while the weakly correlated orbitals constitute an environment. Such a self-energy separation is very general and to make this procedure applicable to multiple systems a detailed and practical procedure for the evaluation of the system and environment self-energy is necessary. We list all the intricacies for one of the possible procedures while focusing our discussion on many practical implementation aspects such as the choice of best orbital basis, impurity solver, and many steps necessary to reach chemical accuracy. Finally, on a set of carefully chosen molecular examples, we demonstrate that SEET which is a controlled, systematically improvable Green's fu...

  7. CHEMICALS

    CERN Multimedia

    Medical Service

    2002-01-01

    It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or service.medical@cern.ch Chemistry Service : TIS-GS-GC : 78546

  8. Chemical Applications of Graph Theory: Part I. Fundamentals and Topological Indices.

    Science.gov (United States)

    Hansen, Peter J.; Jurs, Peter C.

    1988-01-01

    Explores graph theory and use of topological indices to predict boiling points. Lists three indices: Wiener Number, Randic Branching Index and Molecular Connectivity, and Molecular Identification numbers. Warns of inadequacies with stereochemistry. (ML)

  9. The measurement of chemical persistence in the field by benchmarking : Theory and Experiment

    OpenAIRE

    Zou, Hongyan

    2015-01-01

    Persistence is one of the core criteria in chemical exposure and hazard assessment. It is often defined as the half-life for the removal of a chemical from a specified environment by transformation. Chemicals with long transformation half-lives may pose high risks for wildlife or humans and be subject to long-range transport to remote areas. It is challenging to measure persistence directly in the field in view of the complexity of the natural environment and spatial and temporal variability ...

  10. Applying the theory of planned behaviour to explain HIV testing in antenatal settings in Addis Ababa - a cohort study

    Science.gov (United States)

    2011-01-01

    Background To facilitate access to the prevention of mother-to-child HIV transmission (PMTCT) services, HIV counselling and testing are offered routinely in antenatal care settings. Focusing a cohort of pregnant women attending public and private antenatal care facilities, this study applied an extended version of the Theory of Planned Behaviour (TPB) to explain intended- and actual HIV testing. Methods A sequential exploratory mixed methods study was conducted in Addis Ababa in 2009. The study involved first time antenatal attendees from public- and private health care facilities. Three Focus Group Discussions were conducted to inform the TPB questionnaire. A total of 3033 women completed the baseline TPB interviews, including attitudes, subjective norms, perceived behavioural control and intention with respect to HIV testing, whereas 2928 completed actual HIV testing at follow up. Data were analysed using descriptive statistics, Chi-square tests, Fisher's Exact tests, Internal consistency reliability, Pearson's correlation, Linear regression, Logistic regression and using Epidemiological indices. P-values < 0.05 was considered significant and 95% Confidence Interval (CI) was used for the odds ratio. Results The TPB explained 9.2% and 16.4% of the variance in intention among public- and private health facility attendees. Intention and perceived barriers explained 2.4% and external variables explained 7% of the total variance in HIV testing. Positive and negative predictive values of intention were 96% and 6% respectively. Across both groups, subjective norm explained a substantial amount of variance in intention, followed by attitudes. Women intended to test for HIV if they perceived social support and anticipated positive consequences following test performance. Type of counselling did not modify the link between intended and actual HIV testing. Conclusion The TPB explained substantial amount of variance in intention to test but was less sufficient in explaining

  11. Applying the theory of planned behaviour to explain HIV testing in antenatal settings in Addis Ababa - a cohort study

    Directory of Open Access Journals (Sweden)

    Mirkuzie Alemnesh H

    2011-08-01

    Full Text Available Abstract Background To facilitate access to the prevention of mother-to-child HIV transmission (PMTCT services, HIV counselling and testing are offered routinely in antenatal care settings. Focusing a cohort of pregnant women attending public and private antenatal care facilities, this study applied an extended version of the Theory of Planned Behaviour (TPB to explain intended- and actual HIV testing. Methods A sequential exploratory mixed methods study was conducted in Addis Ababa in 2009. The study involved first time antenatal attendees from public- and private health care facilities. Three Focus Group Discussions were conducted to inform the TPB questionnaire. A total of 3033 women completed the baseline TPB interviews, including attitudes, subjective norms, perceived behavioural control and intention with respect to HIV testing, whereas 2928 completed actual HIV testing at follow up. Data were analysed using descriptive statistics, Chi-square tests, Fisher's Exact tests, Internal consistency reliability, Pearson's correlation, Linear regression, Logistic regression and using Epidemiological indices. P-values Results The TPB explained 9.2% and 16.4% of the variance in intention among public- and private health facility attendees. Intention and perceived barriers explained 2.4% and external variables explained 7% of the total variance in HIV testing. Positive and negative predictive values of intention were 96% and 6% respectively. Across both groups, subjective norm explained a substantial amount of variance in intention, followed by attitudes. Women intended to test for HIV if they perceived social support and anticipated positive consequences following test performance. Type of counselling did not modify the link between intended and actual HIV testing. Conclusion The TPB explained substantial amount of variance in intention to test but was less sufficient in explaining actual HIV testing. This low explanatory power of TPB was mainly due

  12. Analysis Of Names Of Organic Chemical Compounds By Using Parser Combinators And The Generative Lexicon Theory

    OpenAIRE

    Márcio de Souza Dias; Rita Maria Silva Julia; Eduardo Costa Pereira

    2011-01-01

    This work proposes OCLAS (Organic Chemistry Language Ambiguity Solver), an automatic system to analyze syntactically and semantically Organic Chemistry compound names and to generate the pictures of their chemical structures. If both parses detect that the input name corresponds to a theoretically possible organic chemical compound, the system generates its molecular structure picture, whether or not the name respects the current official nomenclature. This capacity of treating ev...

  13. Toward a universal theory of the human group: sociological systems framework applied to the comparative analysis of groups and organizations

    OpenAIRE

    Tom R. Burns; Machado, Nora; Corte, Ugo

    2014-01-01

    Drawing on a sociological multi-level, dynamic systems approach – actor-system-dynamics (ASD) -- which has been developed and applied in institutional, organizational, and societal analyses, we formulate a general model for the comparative analysis of social groups and organizations. This social systems approach has not been previously applied in the group area. We claim that the approach can be systematically and fruitfully applied to small as well as large groups and organiza...

  14. Topology and chiral random matrix theory at nonzero imaginary chemical potential

    CERN Document Server

    Lehner, C; Verbaarschot, J J M; Wettig, T

    2009-01-01

    We study the effect of topology for a random matrix model of QCD at nonzero imaginary chemical potential or nonzero temperature. Non-universal fluctuations of Dirac eigenvalues lead to normalization factors that contribute to the $\\theta$-dependence of the partition function. These normalization factors have to be canceled in order to reproduce the $\\theta$-dependence of the QCD partition function. The reason for this behavior is that the topological domain of the Dirac spectrum (the region of the Dirac spectrum that is sensitive to the topological charge) extends beyond the microscopic domain at nonzero imaginary chemical potential or temperature. Such behavior could persist in certain lattice formulations of QCD.

  15. Use of radioisotopes as applied to the study of the metabolism of agricultural chemicals in plants, animals, and insects

    International Nuclear Information System (INIS)

    The use of radiolabeled compounds to study the fate of agricultural chemicals has found widespread acceptance during the last two decades. Radiochemicals provide the required sensitivity to study the dynamics of these biologically active molecules that are used in small concentrations in the agricultural environment. The metabolic interactions between climate, soil, air, water, plants, and animals present special problems. In this chapter, the authors will review the use of radiolabeled agricultural chemicals to study their metabolic fate in plants, animals, and insects. Specific references to the use of these radiochemicals include methods of dosing, isolation, and characterization of metabolic products

  16. Solvation phenomena in association theories with applications to oil & gas and chemical industries

    DEFF Research Database (Denmark)

    Kontogeorgis, Georgios; Folas, Georgios; Muro Sunè, Nuria;

    2008-01-01

    Association theories e.g. those belonging to the SAFT family account explicitly for self- and cross-association (solvation) phenomena. Such phenomena are of great practical importance as they affect, often dramatically, the phase behaviour of many mixtures of industrial relevance. From the scient...

  17. Theory of Water Desalination by Porous Electrodes with Immobile Chemical Charge

    NARCIS (Netherlands)

    Biesheuvel, P.M.; Hamelers, H.V.M.; Suss, M.E.

    2015-01-01

    In capacitive deionization (CDI), water is desalinated by storing ions in electrical double layers (EDLs) within the micropores of charged porous carbon electrodes. Recent experiments using chemically modified electrodes have shown differing, novel phenomena such as "inverted CDI," "enhanced CDI,

  18. Applying Social Learning Theory of Career Decision Making to Gay, Lesbian, Bisexual, Transgender, and Questioning Young Adults

    Science.gov (United States)

    Datti, Paul A.

    2009-01-01

    Incorporating J. D. Krumboltz's (1979) social learning theory of career decision making, the author explores career development issues for gay, lesbian, bisexual, transgender, and questioning (GLBTQ) adolescents and young adults. Unique challenges for the GLBTQ population are discussed, specific recommendations for effective career counseling with…

  19. Applied social geography: management of spatial planning in reflective discourse: research perspectives towards a "theory of practice":

    OpenAIRE

    Markus Hilpert

    2002-01-01

    Why are there still problems concerning the management of spatial changes? Are spatial development projects really unique or are there typical patterns, which occur regularly? Is there a possibility to generalise such principles towards a 'theory of practice', which will be able to provide better management strategies for spatial development?

  20. Applying Social Cognitive Career Theory to Predict Interests and Choice Goals in Statistics among Spanish Psychology Students

    Science.gov (United States)

    Blanco, Angeles

    2011-01-01

    This study investigated the usefulness of social cognitive career theory--SCCT (Lent, Brown, and Hackett, 1994) in predicting interests and goals relating to statistics among psychology students. The participants were 1036 Spanish students who completed measurements of statistics-related mastery experiences, self-efficacy, outcome expectations,…

  1. Applying Ajzen's Theory of Planned Behavior to a Study of Online Course Adoption in Public Relations Education

    Science.gov (United States)

    Knabe, Ann Peru

    2012-01-01

    This study used Icek Ajzen's Theory of Planned Behavior to research public relations faculty intentions of teaching online. All of the main predictor variables (Subjective Norms, Attitude toward the Act and Perceived Behavioral Control) were statistically significant at varying degrees in predicting intent to teach public relations online. Of the…

  2. Applying the Theory of Planned Behavior to Explore the Relation between Smoke-Free Air Laws and Quitting Intentions

    Science.gov (United States)

    Macy, Jonathan T.; Middlestadt, Susan E.; Seo, Dong-Chul; Kolbe, Lloyd J.; Jay, Stephen J.

    2012-01-01

    Smoke-free air policies have been shown to reduce smoking, but the mechanism of behavior change is not well understood. The authors used structural equation modeling to conduct a theory of planned behavior analysis with data from 395 smokers living in seven Texas cities, three with a comprehensive smoke-free air law and four without a…

  3. Applying robust control theory to solve problems in bio-medical sciences: study of an apoptotic model

    International Nuclear Information System (INIS)

    Biological models of an apoptotic process are studied using models describing a system of differential equations derived from reaction kinetics information. The mathematical model is re-formulated in a state-space robust control theory framework where parametric and dynamic uncertainty can be modelled to account for variations naturally occurring in biological processes. We propose to handle the nonlinearities using neural networks

  4. Chemical research projects office functions accomplishments programs. [applied research in the fields of polymer chemistry and polymeric composites with emphasis on fire safety

    Science.gov (United States)

    Heimbuch, A. H.; Parker, J. A.

    1975-01-01

    Basic and applied research in the fields of polymer chemistry, polymeric composites, chemical engineering, and biophysical chemistry is summarized. Emphasis is placed on fire safety and human survivability as they relate to commercial and military aircraft, high-rise buildings, mines and rapid transit transportation. Materials systems and other fire control systems developed for aerospace applications and applied to national domestic needs are described along with bench-scale and full-scale tests conducted to demonstrate the improvements in performance obtained through the utilization of these materials and fire control measures.

  5. The Nature of the Chemical Process. 1. Symmetry Evolution – Revised Information Theory, Similarity Principle and Ugly Symmetry

    Directory of Open Access Journals (Sweden)

    Shu-Kun Lin

    2001-03-01

    Full Text Available Abstract: Symmetry is a measure of indistinguishability. Similarity is a continuous measure of imperfect symmetry. Lewis' remark that “gain of entropy means loss of information” defines the relationship of entropy and information. Three laws of information theory have been proposed. Labeling by introducing nonsymmetry and formatting by introducing symmetry are defined. The function L ( L=lnw, w is the number of microstates, or the sum of entropy and information, L=S+I of the universe is a constant (the first law of information theory. The entropy S of the universe tends toward a maximum (the second law law of information theory. For a perfect symmetric static structure, the information is zero and the static entropy is the maximum (the third law law of information theory. Based on the Gibbs inequality and the second law of the revised information theory we have proved the similarity principle (a continuous higher similarity−higher entropy relation after the rejection of the Gibbs paradox and proved the Curie-Rosen symmetry principle (a higher symmetry−higher stability relation as a special case of the similarity principle. The principles of information minimization and potential energy minimization are compared. Entropy is the degree of symmetry and information is the degree of nonsymmetry. There are two kinds of symmetries: dynamic and static symmetries. Any kind of symmetry will define an entropy and, corresponding to the dynamic and static symmetries, there are static entropy and dynamic entropy. Entropy in thermodynamics is a special kind of dynamic entropy. Any spontaneous process will evolve towards the highest possible symmetry, either dynamic or static or both. Therefore the revised information theory can be applied to characterizing all kinds of structural stability and process spontaneity. Some examples in chemical physics have been given. Spontaneous processes of all kinds of molecular

  6. Haematological malignancies in childhood in Croatia: Investigating the theories of depleted uranium, chemical plant damage and 'population mixing'

    International Nuclear Information System (INIS)

    Some of potential causes proposed to explain the reported increase of haematological malignancies in childhood during or after the war period in several countries include depleted uranium, chemical pollution and population mixing theory. The aim of this study was to define the population of Croatian children aged 0-14 years who were potentially exposed to each of those risks during the war and to investigate any possible association between the exposure and the incidence of haematological malignancies. The authors analyzed the data reported by the Cancer Registry of Croatia during the pre-war period (1986-1990), war period (1991-1995) and post-war period (1996-1999). In the group of 10 counties potentially exposed to depleted uranium and two counties where chemical war damage occurred, no significant difference in incidence of the studied haematological malignancies was noted in comparison to pre-war period. The incidence of lymphatic leukaemia significantly increased in four counties where population mixing had occurred during the war period, supporting the 'mixing theory'. In those counties, the incidence of Hodgkin's lymphoma decreased during and after the war. In Croatia as a whole, decreases in incidence of myeloid leukaemias during war and non-Hodgkin lymphoma after the war were noted

  7. Quantifying drivers of chemical disequilibrium: theory and application to methane in the Earth's atmosphere

    OpenAIRE

    Simoncini, E.; Virgo, N.; Kleidon, A.

    2013-01-01

    It has long been observed that Earth's atmosphere is uniquely far from its thermochemical equilibrium state in terms of its chemical composition. Studying this state of disequilibrium is important both for understanding the role that life plays in the Earth system, and for its potential role in the detection of life on exoplanets. Here we present a methodology for assessing the strength of the biogeochemical cycling processes that drive disequilibrium in planetary atmosphere...

  8. Theory of water desalination by porous electrodes with fixed chemical charge

    OpenAIRE

    Biesheuvel, P. M.; Suss, M. E.; Hamelers, H.V.M.

    2015-01-01

    Water desalination by capacitive deionization (CDI) is performed via electrochemical cells consisting of two porous carbon electrodes. Upon transferring charge from one electrode to the other, ions are removed from the feedwater by electrosorption into electrical double layers (EDLs) within the micropores of the porous carbon. When using electrodes containing fixed chemical charge in the micropores, various counterintuitive observations have been made, such as "inverted CDI" where upon chargi...

  9. Topology and chiral random matrix theory at nonzero imaginary chemical potential

    OpenAIRE

    Lehner, C.; Ohtani, M.; Verbaarschot, J. J. M.; Wettig, T.

    2009-01-01

    We study the effect of topology for a random matrix model of QCD at nonzero imaginary chemical potential or nonzero temperature. Non-universal fluctuations of Dirac eigenvalues lead to normalization factors that contribute to the $\\theta$-dependence of the partition function. These normalization factors have to be canceled in order to reproduce the $\\theta$-dependence of the QCD partition function. The reason for this behavior is that the topological domain of the Dirac spectrum (the region o...

  10. Effect of Educational Program to Encourage Safe Sexual Behaviors Among Addicted Men Refered to Substance Abuse Treatment Centers in Hamadan, Western Iran: Applying the Theory of Planned Behavior

    OpenAIRE

    Babak Moeini; Seyed Mohammad Mahdi Hazavehei; Saeed Bashirian; Alireza Soltanian; Amir Abbas Mousali; Vahid Kafami

    2014-01-01

    Introduction: Unsafe sexual behaviors as important risky behaviors can expose individuals and society to dangerous infectious disease such as AIDS and viral hepatitis. Considering the high prevalence of unsafe sexual behaviors, this study aimed to determine the effect of educational programs to encourage safe sexual behaviors among substance abusers referred to substance abuse treatment centers in Hamadan, Western Iran by applying the theory of planned behavior. Materials & Methods: This ...

  11. Total reflection X-ray fluorescence applied to the chemical elements analysis of the mate tea infusion (Ilex-paraguariensis)

    International Nuclear Information System (INIS)

    The purpose was to evaluate simultaneously the chemical element concentrations from K to Sr (19≤Z≤38) range in six samples of mate tea (Ilex paraguariensis) infusion, commercially available in Paraguay and South of Brazil. The chemical analysis of this beverage has a great nutritional importance for the native people of these areas, due to their large daily consumption. For the determination of these elements the dry-ashing and total reflection X-rays fluorescence (TXRF) were used. The methodology showed limits of detection among 81 ng.mL-1 for K to 10 ng.mL-1 for Zn. Six infusion samples were prepared in triplicate, and the concentration was 3,8 to 10,2 μg.mL-1 for K, Ca and Mn, 0,21 to 1,07 μg. mL-1 for Fe and Zn and 0.03 to 0,17 μg.mL-1 for Ni, Cu, Br, Rb and Sr. The Mn and Ni concentrations are above the maximum permissible values for drinking water established by World Health Organization and Brazilian legislation (these organisms do not regulate the maximum permissible values for chemical elements in mate tea infusion). (author)

  12. Applied PhD Research in a Work-Based Environment: An Activity Theory-Based Analysis

    Science.gov (United States)

    Granata, S. N.; Dochy, F.

    2016-01-01

    Activity theory is used to compare PhD undertaken at university, that is, academic PhD, with PhD performed in collaboration with industry, that is, semi-industrial PhD. The research is divided into a literature review and a case study. Semi-industrial and academic PhD are modelled as activity systems, and differences are highlighted in terms of…

  13. Applying the theory of planned behaviour to multiple sclerosis patients’ decisions on disease modifying therapy – questionnaire concept and validation

    OpenAIRE

    Kasper Jürgen; Köpke Sascha; Fischer Korbinian; Schäffler Nina; Backhus Imke; Solari Alessandra; Heesen Christoph

    2012-01-01

    Abstract Background Patients making important medical decisions need to evaluate complex information in the light of their own beliefs, attitudes and priorities. The process can be considered in terms of the theory of planned behaviour. Decision support technologies aim at helping patients making informed treatment choices. Instruments assessing informed choices need to include risk knowledge, attitude (towards therapy) and actual uptake. However, mechanisms by which decision support achieves...

  14. How fear of falling can increase fall-risk in older adults: Applying psychological theory to practical observations

    OpenAIRE

    Young, WR; A Mark Williams

    2013-01-01

    This article was made available through the Brunel Open Access Fund. It is widely reported that fear of falling (FOF) has a profound and largely detrimental effect on balance performance in older adults. However, the mechanisms by which FOF influence postural stability are poorly understood. In the current article, we use psychological theory to explain FOF-related changes to postural control. First, we review literature describing associations between FOF and the 'stiffening' strategies o...

  15. Chemically frozen multicomponent boundary layer theory of salt and/or ash deposition rates from combustion gases

    Science.gov (United States)

    Rosner, D. E.; Chen, B.-K.; Fryburg, G. C.; Kohl, F. J.

    1979-01-01

    There is increased interest in, and concern about, deposition and corrosion phenomena in combustion systems containing inorganic condensible vapors and particles (salts, ash). To meet the need for a computationally tractable deposition rate theory general enough to embrace multielement/component situations of current and future gas turbine and magnetogasdynamic interest, a multicomponent chemically 'frozen' boundary layer (CFBL) deposition theory is presented and its applicability to the special case of Na2SO4 deposition from seeded laboratory burner combustion products is demonstrated. The coupled effects of Fick (concentration) diffusion and Soret (thermal) diffusion are included, along with explicit corrections for effects of variable properties and free stream turbulence. The present formulation is sufficiently general to include the transport of particles provided they are small enough to be formally treated as heavy molecules. Quantitative criteria developed to delineate the domain of validity of CFBL-rate theory suggest considerable practical promise for the present framework, which is characterized by relatively modest demands for new input information and computer time.

  16. Variational density matrices in quantum field theory at finite temperature and chemical potential

    International Nuclear Information System (INIS)

    I evaluate the Helmholtz free energy of finite temperature λ var-phi 4 theory, both real and complex, using a variational quadratic ansatz for the density matrix. Minimizing with respect to the variational parameters produces results identical to those obtained by summing the daisy and superdaisy diagrams. In the nonrelativistic limit this is equivalent to a Hartree-Fock mean field with an effective mass. Quartic terms are then included by means of a relativistic generalization of the hypernetted-chain approximation without exchange terms, called the open-quote open-quote direct approximation.close-quote close-quote In this way infinite groups of rings and ladders are summed, giving nonperturbative expressions for the internal energy and four-point function in terms of a small number of Dyson-like integral equations. An expression is obtained for the internal energy of a zero-temperature system in terms of only two variational parameters. Because the hypernetted-chain approximation preserves the Euler-Lagrange variational principle, minimizing the internal energy with respect to these parameters should provide a semiquantitative upper bound on the ground state energy of an interacting relativistic system at zero temperature. For the full finite temperature theory in the direct approximation, there are now three variational parameters and it is necessary to obtain the entropy in a approximation comparable to that for the internal energy. This is done in an analogous manner to the separability approximation of nonrelativistic hypernetted-chain theory. Finally, an improvement on the direct approximation is attained by including exchange terms of all types. This proceeds along the lines of parquet summations, resulting in a set of integral equations that, when solved self-consistently, includes all series and parallel connections of direct and exchange diagrams. copyright 1996 The American Physical Society

  17. AM1/d parameters for Magnesium in Metalloenzymes. Journal of Chemical Theory and Computation

    Energy Technology Data Exchange (ETDEWEB)

    Imhof, Petra [University of Heidelberg; Noe, F [University of Heidelberg; Fischer, S. [University of Heidelberg; Smith, Jeremy C [ORNL

    2006-06-01

    AM1/d parameters are derived for magnesium, optimized for modeling reactions in metalloenzymes. The parameters are optimized with a Monte Carlo procedure so as to reproduce the geometries and energies of a training set calculated with density functional theory. The training set consists of compounds with magnesium coordinated to the oxygen atom of typical biological ligands. Optimization of AM1 parameters without extension to d functions leaves serious errors. The new AM1/d parameters provide a clear improvement in accuracy compared to the standard semiempirical methods AM1 and MNDO/d and will be particularly useful for modeling reactions in large biological systems at low computational cost.

  18. Density functional theory study of chemical sensing on surfaces of single-layer MoS2 and graphene

    International Nuclear Information System (INIS)

    In this work, density functional theory (DFT) calculations have been used to investigate chemical sensing on surfaces of single-layer MoS2 and graphene, considering the adsorption of the chemical compounds triethylamine, acetone, tetrahydrofuran, methanol, 2,4,6-trinitrotoluene, o-nitrotoluene, o-dichlorobenzene, and 1,5-dicholoropentane. Physisorption of the adsorbates on free-standing surfaces was analyzed in detail for optimized material structures, considering various possible adsorption sites. Similar adsorption characteristics for the two surface types were demonstrated, where inclusion of a correction to the DFT functional for London dispersion was shown to be important to capture interactions at the interface of molecular adsorbate and surface. Charge transfer analyses for adsorbed free-standing surfaces generally demonstrated very small effects. However, charge transfer upon inclusion of the underlying SiO2 substrate rationalized experimental observations for some of the adsorbates considered. A larger intrinsic response for the electron-donor triethylamine adsorbed on MoS2 as compared to graphene was demonstrated, which may assist in devising chemical sensors for improved sensitivity

  19. Efficient pricing for European electricity networks. The theory of nodal pricing applied to feeding-in wind in Germany

    International Nuclear Information System (INIS)

    This paper applies nodal pricing as an economic approach to efficient use of electricity networks utilization for the fairly large German grid. We combine a straightforward welfare maximization with the technical specificities of electricity flows on a realistically large network. The nodal pricing model is applied in order to analyze the impact of extended German wind power production on the power grid. The paper shows that economic modeling, taking into account physical and technical constraints, makes important contributions to the assessment and optimization of system configuration and operation. (author)

  20. Chemical networks

    Science.gov (United States)

    Thi, Wing-Fai

    2015-09-01

    This chapter discusses the fundamental ideas of how chemical networks are build, their strengths and limitations. The chemical reactions that occur in disks combine the cold phase reactions used to model cold molecular clouds with the hot chemistry applied to planetary atmosphere models. With a general understanding of the different types of reactions that can occur, one can proceed in building a network of chemical reactions and use it to explain the abundance of species seen in disks. One on-going research subject is finding new paths to synthesize species either in the gas-phase or on grain surfaces. Specific formation routes for water or carbon monoxide are discussed in more details. 13th Lecture of the Summer School "Protoplanetary Disks: Theory and Modelling Meet Observations"

  1. Strategic of Applying Free Chemical Usage In Purified Water System For Pharmaceutical Industry Toward CPOB (Cara Pembuatan Obat yang Baik Indonesia To Reducing Environmental Pollution

    Directory of Open Access Journals (Sweden)

    Kartono R.

    2014-03-01

    Full Text Available The purpose of this paper is to examine the sets of model and literature review to prove that strategy of applying free chemical usage in purified water system for pharmaceutical industry would be help the existing and new pharmaceutical companies to comply with part of Natioanal Agency of Drug and Food Control / Badan Pengawas Obat dan Makanan (NADFC/BPOM regulation in order to achieve “Cara Pembuatan Obat yang Baik” (CPOB of Indonesia pharmaceutical industry. One of the main reasons is when we figured out the number of Indonesian pharmaceutical industries in 2012 are kept reducing compare to the increasing numbers of Indonesian population growth. This strategy concept also might help the industries to reducing environmental pollution, and operational cost in pharmaceutical industries, by reducing of the chemical usage for water treatment process in floculation and cougulation and chlorination for sterillization. This new model is free usage of chemicals for purified water generation system process and sterilization. The concept offering of using membrane technology- Reverse Osmosis (RO membrane base treatment to replace traditional chemical base treatment, following enhance Electrodeionization (EDI as final polisher for controlling conductivity, and finally Ultra Violet (UV disinfectant technology as final guard for bacteria controls instead of chemical base system in purified water generation system.

  2. Strategic of Applying Free Chemical Usage In Purified Water System For Pharmaceutical Industry Toward CPOB (Cara Pembuatan Obat yang Baik) Indonesia To Reducing Environmental Pollution

    Science.gov (United States)

    Kartono, R.; Basuki, Y. T.

    2014-03-01

    The purpose of this paper is to examine the sets of model and literature review to prove that strategy of applying free chemical usage in purified water system for pharmaceutical industry would be help the existing and new pharmaceutical companies to comply with part of Natioanal Agency of Drug and Food Control / Badan Pengawas Obat dan Makanan (NADFC/BPOM) regulation in order to achieve "Cara Pembuatan Obat yang Baik" (CPOB) of Indonesia pharmaceutical industry. One of the main reasons is when we figured out the number of Indonesian pharmaceutical industries in 2012 are kept reducing compare to the increasing numbers of Indonesian population growth. This strategy concept also might help the industries to reducing environmental pollution, and operational cost in pharmaceutical industries, by reducing of the chemical usage for water treatment process in floculation and cougulation and chlorination for sterillization. This new model is free usage of chemicals for purified water generation system process and sterilization. The concept offering of using membrane technology- Reverse Osmosis (RO) membrane base treatment to replace traditional chemical base treatment, following enhance Electrodeionization (EDI) as final polisher for controlling conductivity, and finally Ultra Violet (UV) disinfectant technology as final guard for bacteria controls instead of chemical base system in purified water generation system.

  3. Theory of terahertz pumping of chemical environments in the condensed phase

    International Nuclear Information System (INIS)

    Newly emerged light-sources allow to generate fully synchronized, ultrashort and highly intense light pulses. With these light pulses, it is possible to initiate a process by a pump pulse and follow the dynamics via probe pulse in the femtosecond timescale. These pump-probe experiments play an important role for studying the chemical and biological processes in real time. Such techniques are also used to generate temperature-jump (T-jump) in ultrashort timescale to study the very fast kinetics of fundamental steps in chemical processes. Because of its biological and chemical relevance, T-jump experiments on liquid water have gained a lot of attention. Rather than acting as a passive environment, the dynamics of water during chemical and biological processes play a fundamental role in the solvation and stabilization of reaction intermediates. To target the O-H stretching mode of water with an infrared (IR) laser is a widely used mechanism to generate the T-jump in nanosecond to femtosecond timescales. With these techniques, T-jump has been limited only to few 10s of K so far. In this thesis, a new mechanism is investigated to generate T-jump up to few 100s of K in sub-ps timescale. The main portion of this thesis concentrates on the response of liquid water to sub-cycle THz pump pulses spectrally centered at 100 cm-1 (∝3 THz). The THz pump pulse with intensity of 5 x 1012 W/cm2 transfers a large amount of energy to inter- and intramolecular vibrations of water in sub-ps timescale. After the pump pulse, water reaches to a quasiequilibrium state, which is a gas-like hot liquid. The large energy gain in water causes significant structural modifications and vibrational shifting, which can be probed by timeresolved coherent x-ray scattering and time-resolved IR spectroscopy, respectively. Here, the interaction of THz pulse with water molecules is investigated from clusters to bulk water. We find it to be mainly described via the interaction of electric field with the

  4. Theory of terahertz pumping of chemical environments in the condensed phase

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, Pankaj Kumar

    2015-12-15

    Newly emerged light-sources allow to generate fully synchronized, ultrashort and highly intense light pulses. With these light pulses, it is possible to initiate a process by a pump pulse and follow the dynamics via probe pulse in the femtosecond timescale. These pump-probe experiments play an important role for studying the chemical and biological processes in real time. Such techniques are also used to generate temperature-jump (T-jump) in ultrashort timescale to study the very fast kinetics of fundamental steps in chemical processes. Because of its biological and chemical relevance, T-jump experiments on liquid water have gained a lot of attention. Rather than acting as a passive environment, the dynamics of water during chemical and biological processes play a fundamental role in the solvation and stabilization of reaction intermediates. To target the O-H stretching mode of water with an infrared (IR) laser is a widely used mechanism to generate the T-jump in nanosecond to femtosecond timescales. With these techniques, T-jump has been limited only to few 10s of K so far. In this thesis, a new mechanism is investigated to generate T-jump up to few 100s of K in sub-ps timescale. The main portion of this thesis concentrates on the response of liquid water to sub-cycle THz pump pulses spectrally centered at 100 cm{sup -1} (∝3 THz). The THz pump pulse with intensity of 5 x 10{sup 12} W/cm{sup 2} transfers a large amount of energy to inter- and intramolecular vibrations of water in sub-ps timescale. After the pump pulse, water reaches to a quasiequilibrium state, which is a gas-like hot liquid. The large energy gain in water causes significant structural modifications and vibrational shifting, which can be probed by timeresolved coherent x-ray scattering and time-resolved IR spectroscopy, respectively. Here, the interaction of THz pulse with water molecules is investigated from clusters to bulk water. We find it to be mainly described via the interaction of

  5. The portfolio theory applied to small hydroelectric power plants; Teoria do portfolio aplicada a pequenas centrais hidreletricas

    Energy Technology Data Exchange (ETDEWEB)

    Bastos, Paulo Roberto Ferreira de Moura

    2002-07-01

    The 'Portfolio Theory' has been largely employed on stock markets, aiming to improve the relation between risk and return. This theory identifies many possible investment combinations once it's associated with the idea that increasing investment diversification can lower risk. The objective is, thus identify the portfolio that offers the most efficient diversification of capital. The reforms on the energy sector in Brazil have made investments on both generation and commercialization of electric energy easier for medium sized investors. There have been economic incentives to the exploration of wind and bio-mass energy, and to the construction of small hydro-electric power plants (in Portuguese, PCH), as well as many legal and regulatory mechanisms pursuing the maintenance of elevate rates of participation of renewable source in the production of electrical energy in Brazil. Between these options, the PCH are a specially good opportunity taking account of its minimum environment impact, low operational costs and total technologic control. The decision concerning investment options has been based on standard economic analysis like 'Net Present Value', 'Payback Time' or 'Cost/Benefit Relations'. Other techniques such as scenario and sensitivity have been incorporated and, more recently, there has been a search for other methods consider the uncertainty of happenings within the horizon of study. This dissertation will analyse six possibilities of PCH with standard techniques. Of them, the four possibilities considered viable will constitute our examples for the application of Portfolio Theory techniques. Once the active portfolio is determined, the best option is identified using the 'mean-variance efficient' developed by Markowitz, concluding that the theory can give better support to the decision-making in future enterprises on the electric sector. After considering the optimal return/risk combinations, there was

  6. Compact Toroid Theory Planning Workshop. A panel report to the Director, Division of Applied Plasma Physics, Office of Fusion Energy

    International Nuclear Information System (INIS)

    The purpose of the Workshop was to identify the most important physics issues that need to be addressed in the near term in order to assure the optimal design and timely interpretation of Compact Toroid (CT) experiments. The Panel was also asked to assess the levels of effort required to obtain priority information on appropriate time scales compatible with DOE plans to design a CT proof-of-principle experiment. The fiscal year cost anticipated for the effort recommended by the Workshop Panel (excluding costs for computing) is estimated to be approximately $5.7M. CT theory is currently funded at a level of approximately $2.0M per year

  7. Effective Medium Theory Applied to Colloidal Solution of Gold Nanoparticles and Alternating Gold-Silica Multilayer Thin Film Composites

    International Nuclear Information System (INIS)

    Optical modeling of multilayer thin films constructed with oppositely charged nanoparticles help us to understand phenomenon such as surface plasmon resonance, absorbance, transmittance and reflectance. This work reports the application of Maxwell-Garnett effective medium theory in quasi-static limit to colloidal suspensions consisting of host material silica and the inclusion material -gold nanoparticles. Layer-by-layer deposition method was used to self-assemble these nanoparticles to build multilayer composite films. By varying the number and thickness of the layers and the size and spacing of the metal inclusion, a facilitative optical design is modeled to build multilayers of nanosized materials targeted for desired applications. (author)

  8. BOOK REVIEW: The Quantum Mechanics Solver: How to Apply Quantum Theory to Modern Physics, 2nd edition

    Science.gov (United States)

    Robbin, J. M.

    2007-07-01

    he hallmark of a good book of problems is that it allows you to become acquainted with an unfamiliar topic quickly and efficiently. The Quantum Mechanics Solver fits this description admirably. The book contains 27 problems based mainly on recent experimental developments, including neutrino oscillations, tests of Bell's inequality, Bose Einstein condensates, and laser cooling and trapping of atoms, to name a few. Unlike many collections, in which problems are designed around a particular mathematical method, here each problem is devoted to a small group of phenomena or experiments. Most problems contain experimental data from the literature, and readers are asked to estimate parameters from the data, or compare theory to experiment, or both. Standard techniques (e.g., degenerate perturbation theory, addition of angular momentum, asymptotics of special functions) are introduced only as they are needed. The style is closer to a non-specialist seminar rather than an undergraduate lecture. The physical models are kept simple; the emphasis is on cultivating conceptual and qualitative understanding (although in many of the problems, the simple models fit the data quite well). Some less familiar theoretical techniques are introduced, e.g. a variational method for lower (not upper) bounds on ground-state energies for many-body systems with two-body interactions, which is then used to derive a surprisingly accurate relation between baryon and meson masses. The exposition is succinct but clear; the solutions can be read as worked examples if you don't want to do the problems yourself. Many problems have additional discussion on limitations and extensions of the theory, or further applications outside physics (e.g., the accuracy of GPS positioning in connection with atomic clocks; proton and ion tumor therapies in connection with the Bethe Bloch formula for charged particles in solids). The problems use mainly non-relativistic quantum mechanics and are organised into three

  9. MOBILIZATION OF ENDOCRINE DISRUPTING CHEMICALS AND ESTROGENIC ACTIVITY IN SIMULATED RAINFALL RUNOFF FROM LAND-APPLIED BIOSOLIDS

    OpenAIRE

    Giudice, Ben D.; Young, Thomas M.

    2011-01-01

    Municipal biosolids are commonly applied to land as soil amendment or fertilizer as a form of beneficial reuse of what could otherwise be viewed as waste. Balanced against this benefit are potential risks to groundwater and surface water quality from constituents that may be mobilized during storm events. The objective of the present study was to characterize the mobilization of selected endocrine disrupting compounds (EDCs), heavy metals, and total estrogenic activity in rainfall runoff from...

  10. The theory-based policy evaluation method applied to the ex-post evaluation of climate change policies in the built environment in the Netherlands

    International Nuclear Information System (INIS)

    The challenge within ex-post policy evaluation research is to unravel the whole policy process and evaluate the effect and effectiveness of the different steps. Through this unravelling of the policy implementation process, insight is gained on where something went wrong in the process of policy design and implementation and where the keys are for improving the effectiveness and efficiency. This article presents the results of an ex-post policy evaluation of the effect and effectiveness of the Energy Premium Regulation scheme and the Long Term Voluntary agreements to reduce CO2 emissions in the built environment in the Netherlands applying the theory-based policy evaluation method. The article starts with a description of the theory-based policy evaluation method. The method begins with the formulation of a program theory, which describes the 'ideal' operation of a policy instrument, from the viewpoint of the policy makers. Thereupon the theory is checked and adapted through interviews with policy makers and executors, and the cause and effect chain is finally translated to (quantitative) indicators. The article shows that the theory-based evaluation method has benefits over other ex-post evaluation methods that include: The whole policy implementation process is evaluated and the focus is not just on the 'end-result' (i.e. efficiency improvement and CO2 emission reduction). Through the development of indicators for each step in the implementation process, 'successes and failures' are quantified to the greatest possible extent. By applying this approach we not only learn whether policies are successful or not, but also why they succeeded or failed and how they can be improved

  11. Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical Reactivity

    Directory of Open Access Journals (Sweden)

    Roman F. Nalewajski

    2002-04-01

    Full Text Available Abstract: Recent studies on applications of the information theoretic concepts to molecular systems are reviewed. This survey covers the information theory basis of the Hirshfeld partitioning of molecular electron densities, its generalization to many electron probabilities, the local information distance analysis of molecular charge distributions, the charge transfer descriptors of the donor-acceptor reactive systems, the elements of a “thermodynamic” description of molecular charge displacements, both “vertical” (between molecular fragments for the fixed overall density and “horizontal” (involving different molecular densities, with the entropic representation description provided by the information theory. The average uncertainty measures of bond multiplicities in molecular “communication” systems are also briefly summarized. After an overview of alternative indicators of the information distance (entropy deficiency, missing information between probability distributions the properties of the “stockholder” densities, which minimize the entropy deficiency relative to the promolecule reference, are summarized. In particular, the surprisal analysis of molecular densities is advocated as an attractive information-theoretic tool in the electronic structure theory, supplementary to the familiar density difference diagrams. The subsystem information density equalization rules satisfied by the Hirshfeld molecular fragments are emphasized: the local values of alternative information distance densities of subsystems are equal to the corresponding global value, characterizing the molecule as a whole. These local measures of the information content are semi-quantitatively related to the molecular density difference function. In the density functional theory the effective external potentials of molecular fragments are defined, for which

  12. A theory of price-fixing/market-sharing rings as applied to OPEC behavior since march 1982

    International Nuclear Information System (INIS)

    In the past, OPEC has been analyzed as a cartel, but usually without a formal theoretical framework. Don Patinkin's cartel model was occasionally used, but was turned down for being 'too strict' to explain OPEC behavior. One of the most serious short-comings of Patinkin's model is its prediction that high-cost producers would first shut down for the survival of a cartel. In OPEC agreements, it has been seen many times that Saudi Arabia (a low-cost producer) reduced its production for the survival of the cartel. A new and promising cartel theory, A theory of price-fixing/market-sharing rings, has been introduced ('CMT model'). In this paper, it is going to use CMT model's structure and model OPEC's major price-fixing/market-sharing agreements and a period without such an agreement since March, 1982 when OPEC, for the first time in its history, reached a price-fixing/market-sharing agreement. 3 refs., 2 figs., 2 tabs

  13. Applying Decomposed Theory of Planned Behaviour towards a Comprehensive Understanding of Social Network Usage in Saudi Arabia

    Directory of Open Access Journals (Sweden)

    Waleed A. Al-Ghaith

    2016-05-01

    Full Text Available This study examines the individuals‟ participation intentions and behaviour on Social Networking Sites. For this purpose, the Decomposed Theory of Planned Behaviour is utilized. Data collected from a survey of 1100 participants and distilled to 657 usable sets has been analysed to assess the predictive power of Decomposed Theory of Planned Behaviour‟ model via structural equation modelling. The results show that attitude and subjective norm have significant effect on the participation intention of adopters. Further, the results show that participation intention has significant effect on participation behaviour. However, the study findings also show that perceived behavioural control has no significant effect on participation intention or behaviour of adopters. The model adopted in this study explains 47% of the variance in “Participation Intentions” and 36% of the variance in “Participation Behaviour”. Participation of behavioural intention in the model‟ explanatory power was the highest amongst the constructs (able to explain 14.6% of usage behaviour. While, “attitude” explain around 9% of SNSs usage behaviour

  14. Time-dependent reduced density matrix functional theory applied to laser-driven, correlated two-electron dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Brics, Martins; Kapoor, Varun; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

    2013-07-01

    Time-dependent density functional theory (TDDFT) with known and practicable exchange-correlation potentials does not capture highly correlated electron dynamics such as single-photon double ionization, autoionization, or nonsequential ionization. Time-dependent reduced density matrix functional theory (TDRDMFT) may remedy these problems. The key ingredients in TDRDMFT are the natural orbitals (NOs), i.e., the eigenfunctions of the one-body reduced density matrix (1-RDM), and the occupation numbers (OCs), i.e., the respective eigenvalues. The two-body reduced density matrix (2-RDM) is then expanded in NOs, and equations of motion for the NOs can be derived. If the expansion coefficients of the 2-RDM were known exactly, the problem at hand would be solved. In practice, approximations have to be made. We study the prospects of TDRDMFT following a top-down approach. We solve the exact two-electron time-dependent Schroedinger equation for a model Helium atom in intense laser fields in order to study highly correlated phenomena such as the population of autoionizing states or single-photon double ionization. From the exact wave function we calculate the exact NOs, OCs, the exact expansion coefficients of the 2-RDM, and the exact potentials in the equations of motion. In that way we can identify how many NOs and which level of approximations are necessary to capture such phenomena.

  15. Understanding emotional responses to breast/ovarian cancer genetic risk assessment: an applied test of a cognitive theory of emotion.

    Science.gov (United States)

    Phelps, Ceri; Bennett, Paul; Brain, Kate

    2008-10-01

    This study explored whether Smith and Lazarus' (1990, 1993) cognitive theory of emotion could predict emotional responses to an emotionally ambiguous real-life situation. Questionnaire data were collected from 145 women upon referral for cancer genetic risk assessment. These indicated a mixed emotional reaction of both positive and negative emotions to the assessment. Hierarchical regression analyses revealed that the hypothesised models explained between 20% and 33% of the variance of anxiety, hope and gratitude scores, but only 10% of the variance for challenge scores. For the previously unmodelled emotion of relief, 31% of the variance was explained by appraisals and core relational themes. The findings help explain why emotional responses to cancer genetic risk assessment vary and suggest that improving the accuracy of individuals' beliefs and expectations about the assessment process may help subsequent adaptation to risk information. PMID:18942008

  16. Customer Satisfaction Theory Applied in the Housing Industry:An Empirical Study of Low-Priced Housing in Beijing

    Institute of Scientific and Technical Information of China (English)

    YANG Song; ZHU Yan

    2006-01-01

    A household satisfaction index (HSI) model based on the American customer satisfaction index (ACSI) model was fit to the housing industry in China and used with the software LISREL to measure the HSI in Beijing. Specifically, the empirical study analyzes the HSI of low-priced housing in Beijing. The results show that the HSI model is valid and the customer satisfaction theory can effectively analyze the housing industry. The results can help illustrate the factors which most affect customer satisfaction, and can be used to not only enhance the quality of homes and promote the housing market, but also to improve the standard of living for lower income people and provide suggestions to policy makers.

  17. A cluster randomised pragmatic trial applying Self-determination theory to type 2 diabetes care in general practice

    DEFF Research Database (Denmark)

    Juul, Lise; Maindal, Helle T; Zoffmann, Vibeke;

    2011-01-01

    BACKGROUND: Treatment recommendations for prevention of type 2 diabetes complications often require radical and life-long health behaviour changes. Observational studies based on Self-determination theory (SDT) propose substantial factors for the maintenance of behaviour changes and concomitant......, and well-being among a diabetes population, 2) the actual intervention to a level of detail that allows its replication, and 3) the connection between SDT recommendations for health care-provider behaviour and the content of the training course. METHODS/DESIGN: The study is a cluster...... intervention will be assessed on the diabetes populations with regard to well-being (PAID, SF-12), HbA1c- and cholesterol-levels, perceived autonomy support (HCCQ), type of motivation (TSRQ), and perceived competence for diabetes care (PCD) 15-21 months after the core course; the completion of the second...

  18. Correlation Theory Applied to the Static and Dynamic Properties of EuO and EuS

    DEFF Research Database (Denmark)

    Lindgård, Per-Anker

    1982-01-01

    The paramagnetic scattering was recently measured for EuO.1) It was found that spin‐wave‐like excitations develop for wave vectors approaching the zone boundary. The spectrum was found to be well described by damped harmonic oscillators (also called the two‐pole approximation). This approximation...... was used previously in the correlation theory2) primarily to calculate static properties. Self‐consistent dynamic and static calculations have here been performed for EuO, which is an ideal Heisenberg magnet with significant second‐nearest‐neighbor interaction (J2 = J1/5). The two‐pole approximation...... describes accurately the correlation range, the static susceptibility, and the qualitative behavior of the dynamic properties (i.e., the wave vector at which peaks appear in the spectrum as a function of temperature). However, in order to also obtain the correct frequency scale it is necessary to use...

  19. Cognitive Load and Self-Determination Theories Applied to E-Learning: Impact on Students' Participation and Academic Performance.

    Directory of Open Access Journals (Sweden)

    Tiago de Araujo Guerra Grangeia

    Full Text Available Emergency clerkships expose students to a stressful environment that require multiple tasks, which may have a direct impact on cognitive load and motivation for learning. To address this challenge, Cognitive Load Theory and Self Determination Theory provided the conceptual frameworks to the development of a Moodle-based online Emergency Medicine course, inspired by real clinical cases.Three consecutive classes (2013-2015 of sixth-year medical students (n = 304 participated in the course, during a curricular and essentially practical emergency rotation. "Virtual Rounds" provided weekly virtual patients in narrative format and meaningful schemata to chief complaints, in order to simulate real rounds at Emergency Unit. Additional activities such as Extreme Decisions, Emergency Quiz and Electrocardiographic challenge offered different views of emergency care. Authors assessed student´s participation and its correlation with their academic performance. A survey evaluated students´ opinions. Students graduating in 2015 answered an online questionnaire to investigate cognitive load and motivation.Each student produced 1965 pageviews and spent 72 hours logged on. Although Clinical Emergency rotation has two months long, students accessed the online course during an average of 5.3 months. Virtual Rounds was the most accessed activity, and there was positive correlations between the number of hours logged on the platform and final grades on Emergency Medicine. Over 90% of students felt an improvement in their clinical reasoning and considered themselves better prepared for rendering Emergency care. Considering a Likert scale from 1 (minimum load to 7 (maximum load, the scores for total cognitive load were 4.79±2.2 for Virtual Rounds and 5.56±1.96 for real medical rounds(p<0,01.A real-world inspired online course, based on cognitive and motivational conceptual frameworks, seems to be a strong tool to engage students in learning. It may support them to

  20. Psychometric Factors Affecting Female Employees Physical Activity Status: Applying Trans-Theoretical Model and Theory of Planned Behavior

    Directory of Open Access Journals (Sweden)

    M. Shafieinia

    2015-01-01

    Full Text Available Introduction & Objective: Sedentary women are at risk for problems such as obesity, diabetes, depression and cardiovascular disease. Meanwhile, due to long working hours and excessive travel time from home to work and vice versa the employees have minimal physical activity .The purpose of this study was to investigate the effective psychometric factors on physical activity of female employees, according to the Trans-theoretical Model and theory of planned behavior. Materials & Methods: In this cross-sectional study, 95 female staff of Tehran University was selected through a call. In order to collect data, a questionnaire with acceptable, reliability and validity, including demographic data, and constructs of planned behavior theory as well as Trans-theoretical Model was used. The data was analyzed using SPSS version 21 statisti-cal tests; correlation and stepwise regression were also performed. Results: In this study, 72% of the population was in the inactive stages (pre-contemplation, contemplation and preparation and only 28% of patients had regular physical activity. There was a significant positive correlation between the behavioral intention and attitude scores (P = 0.02, perceived behavioral control (P = 0.000, self-efficacy (P = 0.000 and stage of change (P = 0.000, but subjective norms score (P = 0.605 was irrelevant. Conclusion: The results of this study showed that self-efficacy and perceived behavioral con-trol can affect female employees’ intention and physical activity behaviors. So, the authori-ties should seriously consider these factors in educational planning for this stratum of society, remove barriers for the participation of more employees in sporting activities, and offer fa-cilitators at the community level. (Sci J Hamadan Univ Med Sci 2015; 21(4:350-359

  1. Multifactorial theory applied to the neurotoxicity of paraquat and paraquat-induced mechanisms of developing Parkinson's disease.

    Science.gov (United States)

    Zhang, Xiao-Feng; Thompson, Mark; Xu, Yi-Hua

    2016-05-01

    Laboratory studies involving repeated exposure to paraquat (PQ) in different animal models can induce many of the pathological features of Parkinson's disease (PD), such as the loss of dopaminergic neurons in the nigrostriatal dopamine system. Epidemiological studies identify an increased risk of developing PD in human populations living in areas where PQ exposure is likely to occur and among workers lacking appropriate protective equipment. The mechanisms involved in developing PD may not be due to any single cause, but rather a multifactorial situation may exist where PQ exposure may cause PD in some circumstances. Multifactorial theory is adopted into this review that includes a number of sub-cellular mechanisms to explain the pathogenesis of PD. The theory is placed into an environmental context of chronic low-dose exposure to PQ that consequently acts as an oxidative stress inducer. Oxidative stress and the metabolic processes of PQ-inducing excitotoxicity, α-synuclein aggregate formation, autophagy, alteration of dopamine catabolism, and inactivation of tyrosine hydroxylase are positioned as causes for the loss of dopaminergic cells. The environmental context and biochemistry of PQ in soils, water, and organisms is also reviewed to identify potential routes that can lead to chronic rates of low-dose exposure that would replicate the type of response that is observed in animal models, epidemiological studies, and other types of laboratory investigations involving PQ exposure. The purpose of this review is to synthesize key relations and summarize hypotheses linking PD to PQ exposure by using the multifactorial approach. Recommendations are given to integrate laboratory methods to the environmental context as a means to improve on experimental design. The multifactorial approach is necessary for conducting valid tests of causal relations, for understanding of potential relations between PD and PQ exposure, and may prevent further delay in solving what has

  2. Nicolas Lémery (1645-1715 and his Physical-chemical Theory about Different Phenomena for Earth Sciences

    Directory of Open Access Journals (Sweden)

    Cándido Manuel GARCÍA CRUZ

    2016-06-01

    Full Text Available An unabridged translation of a work of Nicolas Lémery (1645–1715 is presented for the first time in Spanish, wherein this French chemist and apothecary attempts an explanation on physical and chemical basis of several significant phenomena in Earth Sciences, such as earthquakes, subterranean fires, hurricanes, lightning and thunder. This explanation had a common cause for all the aforementioned phenomena: the processes of mineral fermentation, in this case of sulfur and iron, as a heat source, within the corpuscular theory of matter and mechanistic philosophy, and likewise it represents an interesting contribution of the influence of chemistry on the incipient development of experimental geology at the dawn of the 18th Century. 

  3. Effects of field-applied composted cattle manure and chemical fertilizer on ammonia and particulate ammonium exchanges at an upland field

    Science.gov (United States)

    Hayashi, Kentaro; Koga, Nobuhisa; Yanai, Yosuke

    The present study aimed to investigate the NH 3 volatilization loss from field-applied compost and chemical fertilizer and evaluate the atmosphere-land exchange of NH 3 and particulate NH 4+ (pNH 4) at an upland field with volcanic ash soil (Andosol) in Hokkaido, northern Japan. Two-step basal fertilization was conducted on the bare soil surface. First, a moderately fermented compost of cattle manure was applied by surface incorporation (mixing depth, 0-15 cm) at a rate of 117 kg N ha -1 as total nitrogen (T-N) corresponding to 9.9 kg N ha -1 as ammoniacal nitrogen (NH 4-N). Twelve days later, a chemical fertilizer containing 10% (w/w) of NH 4-N as a mixture of ammonium sulfate and ammonium phosphates was applied by row placement (cover depth, 3 cm) at a rate of 100 kg N ha -1 as NH 4-N. The study period was divided into the first-half, beginning after the compost application (CCM period), and the second-half, beginning after the chemical fertilizer application (CF period). The mean air concentrations of NH 3 and pNH 4 (1.5 m height) were 7.6 and 3.0 μg N m -3, respectively, in the CCM period; the values were 3.7 and 3.9 μg N m -3, respectively, in the CF period. The composition ratios of NH 3 to the sum of NH 3 and pNH 4 (1.5 m height) were 72% and 49% in the CCM and CF periods, respectively. The NH 3 volatilization loss from the compost was 0.8% of the applied T-N (or 9.3% of the applied NH 4-N) and that from the chemical fertilizer was near zero. Excluding the period immediately after the compost application, the upland field acted as a net sink for NH 3 and pNH 4.

  4. Self-consistent nonlocal feedback theory for electrocatalytic swimmers with heterogeneous surface chemical kinetics

    Science.gov (United States)

    Nourhani, Amir; Crespi, Vincent H.; Lammert, Paul E.

    2015-06-01

    We present a self-consistent nonlocal feedback theory for the phoretic propulsion mechanisms of electrocatalytic micromotors or nanomotors. These swimmers, such as bimetallic platinum and gold rods catalyzing decomposition of hydrogen peroxide in aqueous solution, have received considerable theoretical attention. In contrast, the heterogeneous electrochemical processes with nonlocal feedback that are the actual "engines" of such motors are relatively neglected. We present a flexible approach to these processes using bias potential as a control parameter field and a locally-open-circuit reference state, carried through in detail for a spherical motor. While the phenomenological flavor makes meaningful contact with experiment easier, required inputs can also conceivably come from, e.g., Frumkin-Butler-Volmer kinetics. Previously obtained results are recovered in the weak-heterogeneity limit and improved small-basis approximations tailored to structural heterogeneity are presented. Under the assumption of weak inhomogeneity, a scaling form is deduced for motor speed as a function of fuel concentration and swimmer size. We argue that this form should be robust and demonstrate a good fit to experimental data.

  5. Method of applied information theory in estimating efficiency of structural organization of small group of aviation operators

    Directory of Open Access Journals (Sweden)

    О. М. Рева

    1999-09-01

    Full Text Available Substantiated is the possibility of applying cybernetic methods of information chains for analy­sis of efficiency of structural organization of dispatcher team. To investigate it we have composed and solved a system of 10th order linear equation (used are direct current information chains . It is proved that the general scheme must be decomposed, on the one hand, into a group of operative planning and management on the other hand. Worked out are the requirement to the group members

  6. Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol.

    Science.gov (United States)

    Moorthi, P P; Gunasekaran, S; Swaminathan, S; Ramkumaar, G R

    2015-02-25

    A collective experimental and theoretical study was conducted on the molecular structure and vibrational spectra of mannitol. The FT-IR and FT-Raman spectra of mannitol were recorded in the solid phase. The molecular geometry, vibrational frequencies, thermodynamic functions and atomic charges of mannitol in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking cc-pVDZ basis set. The complete vibrational assignments were performed on the basis of Total Energy Distribution (TED) of the vibrational modes. The UV absorption spectra of the title compound dissolved in water. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO methods. The first order hyperpolarizability (β0) of this novel molecular system and related properties (β, α0 and Δα) of mannitol are calculated using B3LYP/cc-pVDZ and HF/cc-pVDZ methods on the finite-field approach. By using TD-DFT calculation, electronic absorption spectra of the title compound have been predicted and a good agreement with experimental one is established. In addition, the molecular electrostatic potential (MEP) have been investigated using theoretical calculations, the calculated HOMO and LUMO energies shows that the charge transfer within the molecule. PMID:25233034

  7. Effects of the purification techniques applied to industrial wastes on the chemical behaviour of ruthenium 106 in the marine environment. The case of La Hague reprocessing plant releases

    International Nuclear Information System (INIS)

    Since nuclear fuel reprocessing started at the La Hague plant in 1966, the efficiency of the purification techniques applied to radioactive wastes has been improved by a factor of 600. The chemical behaviour of 106Ru observed in the liquid releases into the sea and at two coastal sites near the outlet, shows time variations related to the evolution of the reprocessing techniques used. The ''wet chemical method'' based on 106Ru coprecipitation with cobalt sulphide has fulfilled the objectives of environmental protection and the requirements of industrial productivity. As a consequence, 106Ru behaves like the weakly reactive complexes formed during the nitric acid dissolution stage of the process. Since 1989, vitrification of the effluents mainly affected by these complexes and the optimization of the wet method have contributed to the reduction of 106Ru liquid releases into the sea. At the same time, the radionuclide chemical non-reactivity has been attenuated. Measurements of 106Ru activity carried out in the seaweed Fucus serratus show that the availability of nitrosylruthenium in seawater is closely related to hydrolysis of the complexes. Hydrolysis products are the main source of the chemical species available for exchange with the seaweed, its concentration factor being estimated at 500 ± 350. (authors). 26 refs., 10 tabs., 6 figs

  8. A comparison of three-dimensional nonequilibrium solution algorithms applied to hypersonic flows with stiff chemical source terms

    Science.gov (United States)

    Palmer, Grant; Venkatapathy, Ethiraj

    1993-01-01

    Three solution algorithms, explicit underrelaxation, point implicit, and lower upper symmetric Gauss-Seidel (LUSGS), are used to compute nonequilibrium flow around the Apollo 4 return capsule at 62 km altitude. By varying the Mach number, the efficiency and robustness of the solution algorithms were tested for different levels of chemical stiffness. The performance of the solution algorithms degraded as the Mach number and stiffness of the flow increased. At Mach 15, 23, and 30, the LUSGS method produces an eight order of magnitude drop in the L2 norm of the energy residual in 1/3 to 1/2 the Cray C-90 computer time as compared to the point implicit and explicit under-relaxation methods. The explicit under-relaxation algorithm experienced convergence difficulties at Mach 23 and above. At Mach 40 the performance of the LUSGS algorithm deteriorates to the point it is out-performed by the point implicit method. The effects of the viscous terms are investigated. Grid dependency questions are explored.

  9. Chemical fingerprinting applied to the evaluation of marine oil pollution in the coasts of Canary Islands (Spain)

    International Nuclear Information System (INIS)

    Chemical fingerprinting approach to environmental assessment is illustrated in the evaluation of marine oil pollution in the coasts using two limpet species as bioindicator organisms, and based on profiles and concentrations of n-alkanes and aromatic hydrocarbons in their tissues. Accidental and chronic releases of hydrocarbons can contaminate the marine environment of the Canary Islands not only because of their geographical situation but also because of the very dense tank traffic around. This situation affects coastal areas, fishing activities, tourism resort, etc. Concentrations of n-alkanes and aromatic hydrocarbons (polycyclic aromatic hydrocarbons and methyl-polycyclic aromatic hydrocarbons) in the soft tissues of the marine intertidal and subtidal limpets, Patella crenata and Patella ullysiponensis aspera, were evaluated. Limpet samples were collected at monthly intervals, at three locations on the southeast coast of Tenerife over a 3-year period (1991-93). Levels of hydrocarbons found in limpets are similar to concentrations found in unpolluted areas around the world. From application of principal component analysis, the interpretation of variable loading plots gives information on variable correlation and can be used to distinguish among potential sources of pollution and the ability of studied molluscs to be used as bioindicator organisms. (Author)

  10. CYP1A inhibition in fish gill filaments: A novel assay applied on pharmaceuticals and other chemicals

    International Nuclear Information System (INIS)

    The gill filament 7-ethoxyresorufin O-deethylase (EROD) assay was originally developed as a biomarker for cytochrome P4501A (CYP1A) induction by Ah-receptor agonists in water. In this study, the assay was adapted to measure inhibition of CYP1A activity in fish gill filaments ex vivo. The experiments were carried out using gill arch filaments from β-naphthoflavone (βNF)-exposed three-spined stickleback (Gasterosteus aculeatus). Candidate CYP1A inhibitors were added to the assay buffer. Nine selected pharmaceuticals and five known or suspected CYP1A-modulating chemicals were examined with regard to their ability to reduce EROD activity in gill filaments. Ellipticine, a well characterized CYP1A inhibitor, was the most effective inhibitor of the compounds tested. At a concentration in the assay buffer of 1 μM the antifungal azoles ketoconazole, miconazole and bitertanol, and the plant flavonoid acacetin reduced gill EROD activity by more than 50%, implying IC50 values below 1 μM. These compounds have previously been shown to inhibit EROD activity in liver microsomes from fish and mammals at similar concentrations. The proton pump inhibitor omeprazole reduced the gill EROD activity by 39% at 10 μM. It is concluded that the modified gill filament EROD assay is useful to screen for waterborne pollutants that inhibit catalytic CYP1A activity in fish gills.

  11. Isotropic damage model and serial/parallel mix theory applied to nonlinear analysis of ferrocement thin walls. Experimental and numerical analysis

    Directory of Open Access Journals (Sweden)

    Jairo A. Paredes

    2016-04-01

    Full Text Available Ferrocement thin walls are the structural elements that comprise the earthquake resistant system of dwellings built with this material. This article presents the results drawn from an experimental campaign carried out over full-scale precast ferrocement thin walls that were assessed under lateral static loading conditions. The tests allowed the identification of structural parameters and the evaluation of the performance of the walls under static loading conditions. Additionally, an isotropic damage model for modelling the mortar was applied, as well as the classic elasto-plastic theory for modelling the meshes and reinforcing bars. The ferrocement is considered as a composite material, thus the serial/parallel mix theory is used for modelling its mechanical behavior. In this work a methodology for the numerical analysis that allows modeling the nonlinear behavior exhibited by ferrocement walls under static loading conditions, as well as their potential use in earthquake resistant design, is proposed.

  12. Cognitive Load and Self-Determination Theories Applied to E-Learning: Impact on Students' Participation and Academic Performance

    Science.gov (United States)

    de Araujo Guerra Grangeia, Tiago; de Jorge, Bruno; Franci, Daniel; Martins Santos, Thiago; Vellutini Setubal, Maria Silvia; Schweller, Marcelo; de Carvalho-Filho, Marco Antonio

    2016-01-01

    Background Emergency clerkships expose students to a stressful environment that require multiple tasks, which may have a direct impact on cognitive load and motivation for learning. To address this challenge, Cognitive Load Theory and Self Determination Theory provided the conceptual frameworks to the development of a Moodle-based online Emergency Medicine course, inspired by real clinical cases. Methods Three consecutive classes (2013–2015) of sixth-year medical students (n = 304) participated in the course, during a curricular and essentially practical emergency rotation. “Virtual Rounds” provided weekly virtual patients in narrative format and meaningful schemata to chief complaints, in order to simulate real rounds at Emergency Unit. Additional activities such as Extreme Decisions, Emergency Quiz and Electrocardiographic challenge offered different views of emergency care. Authors assessed student´s participation and its correlation with their academic performance. A survey evaluated students´ opinions. Students graduating in 2015 answered an online questionnaire to investigate cognitive load and motivation. Results Each student produced 1965 pageviews and spent 72 hours logged on. Although Clinical Emergency rotation has two months long, students accessed the online course during an average of 5.3 months. Virtual Rounds was the most accessed activity, and there was positive correlations between the number of hours logged on the platform and final grades on Emergency Medicine. Over 90% of students felt an improvement in their clinical reasoning and considered themselves better prepared for rendering Emergency care. Considering a Likert scale from 1 (minimum load) to 7 (maximum load), the scores for total cognitive load were 4.79±2.2 for Virtual Rounds and 5.56±1.96 for real medical rounds(p<0,01). Conclusions A real-world inspired online course, based on cognitive and motivational conceptual frameworks, seems to be a strong tool to engage students in

  13. Chemical functionalization of graphene by carbene cycloaddition: A density functional theory study

    International Nuclear Information System (INIS)

    Graphical abstract: - Highlights: • The reaction process of graphene functionalization with CCl2 group in atomic scales was studied. • The potential candidate carbenes CR2 (R = H, F, CN, NO20, NO290, CH3, OCH3, CCH, C6H5) were separately combined with graphene. • The functionalization of graphene nanoribbon with dichlorocarbene group was investigated. • The electronic properties of graphene functionalized by carbene groups were discussed. - Abstract: In this work, we have systematically studied the structural, energetic and electronic properties of graphene functionalized with carbene groups by using density functional theory. Introducing a low concentration of CCl2 group in graphene was studied in detail by DFT, and closed cyclopropane-like three-membered ring structure was formed, meanwhile, the potential candidate carbene groups CR2 (R = H, F, CH3, CN, NO2, OCH3, CCH, C6H5) were added to graphene sheet, and CR2 (R = H, NO2, CH3) groups were expected to be good reactive species to covalently modify graphene. The graphene functionalization with carbene groups above can open graphene's band gap. More CCl2 molecules were added to graphene, and different concentrations of CCl2 group can tune graphene's band gap. In addition, the addition of CCl2 group to graphene edges was investigated, and the stronger binding energy was found. Multiple CCl2 molecules preferred to be bound with the same edge of graphene nanoribbon. This work provides an insight into the detailed molecular mechanism of graphene functionalization with carbene groups

  14. Chemical functionalization of graphene by carbene cycloaddition: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Zan, Wenyan, E-mail: zanwy11@lzu.edu.cn

    2014-08-30

    Graphical abstract: - Highlights: • The reaction process of graphene functionalization with CCl{sub 2} group in atomic scales was studied. • The potential candidate carbenes CR{sub 2} (R = H, F, CN, NO{sub 2}{sup 0}, NO{sub 2}{sup 90}, CH{sub 3}, OCH{sub 3}, CCH, C{sub 6}H{sub 5}) were separately combined with graphene. • The functionalization of graphene nanoribbon with dichlorocarbene group was investigated. • The electronic properties of graphene functionalized by carbene groups were discussed. - Abstract: In this work, we have systematically studied the structural, energetic and electronic properties of graphene functionalized with carbene groups by using density functional theory. Introducing a low concentration of CCl{sub 2} group in graphene was studied in detail by DFT, and closed cyclopropane-like three-membered ring structure was formed, meanwhile, the potential candidate carbene groups CR{sub 2} (R = H, F, CH{sub 3}, CN, NO{sub 2}, OCH{sub 3}, CCH, C{sub 6}H{sub 5}) were added to graphene sheet, and CR{sub 2} (R = H, NO{sub 2}, CH{sub 3}) groups were expected to be good reactive species to covalently modify graphene. The graphene functionalization with carbene groups above can open graphene's band gap. More CCl{sub 2} molecules were added to graphene, and different concentrations of CCl{sub 2} group can tune graphene's band gap. In addition, the addition of CCl{sub 2} group to graphene edges was investigated, and the stronger binding energy was found. Multiple CCl{sub 2} molecules preferred to be bound with the same edge of graphene nanoribbon. This work provides an insight into the detailed molecular mechanism of graphene functionalization with carbene groups.

  15. Teaching chemical reactions in the laboratory: linking theory and practice in teacher’s education and didactic action

    Directory of Open Access Journals (Sweden)

    Cleonice Puggian

    2013-03-01

    Full Text Available This paper presents the results of an investigation about chemistry teaching laboratory, describing the potential of a methodology that combines theoretical and hands on activities about chemical reactions. This proposal explores the curriculum content of high school chemistry, highlighting the teaching of chemical reactions, seeking the establishment of inter-relationships between the theoretical and practical knowledge inherent in the processes of school knowledge in Chemistry, challenging teachers to think about experimental activities not as an isolated moment in their class, but as an integral part of it. The methodology was qualitative in nature, adopting semi-structured interviews as instruments for data collection. The research was conducted with eight teachers of chemistry and seventy students from the second grade of high school from a technical school in Rio de Janeiro state. The results of this study indicate that this approach appears as an alternative to conducting laboratory experimental activities, contributing to a more formative and informative, less technical and fragmented teaching of chemistry in Basic Education. The research also shows that this approach supports teachers on their reflection of teaching practices, as well as on the planning and execution of experimental activities. We conclude that pedagogical proposals that articulate theory and practice are more effective in promoting the learning of high school students.

  16. Rain-Impact-Entrainment of Chemicals and Soil into Overland Flow in Saturated Areas: Theory and Experiments

    Science.gov (United States)

    Walter, M.; Gao, B.; Parlange, J.; Steenhuis, T. S.

    2004-12-01

    Overland flow from riparian and other frequently saturated areas is a potentially important transport pathway between the landscape and aquatic ecosystems. Both raindrop driven processes and diffusion play important roles in the transfer of chemicals from soil to surface runoff, however, current transport models either do not consider the two processes together, or use "effective" parameters with uncertain physical definitions. We developed a physically based, solute transport model that couples both mechanisms and tested it with experimental data. One unique aspect of this study is that all the parameters needed to apply the model to our experiments were either directly measured or previously published, that is, there was no model "calibration" or "fitting." Our model assumes that chemicals near the surface of the soil are ejected into runoff by raindrop impact and chemicals deeper in the soil diffuse into a surface layer, or "exchange layer," via diffusion. The exchange layer depth and transfer processes are derived from the "shield" concept in the Rose soil erosion model (e.g., Rose, 1985, Adv. Soil Sci. 2,1-63.). The model's governing equations were solved numerically and the results agreed well with experimental data (R2 > 0.90). The model was also successfully tested against previously published experimental data by Leman and Ahuja (1983, J. Environ. Qual. 12(1), 34-40); these data were unique because they provided chemical concentrations in the soil profile as well as in the overland flow. This model provides insights into important processes relevant to landscape-river interactions and water quality protection.

  17. Optical excitation and electron relaxation dynamics at semiconductor surfaces: a combined approach of density functional and density matrix theory applied to the silicon (001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Buecking, N.

    2007-11-05

    In this work a new theoretical formalism is introduced in order to simulate the phononinduced relaxation of a non-equilibrium distribution to equilibrium at a semiconductor surface numerically. The non-equilibrium distribution is effected by an optical excitation. The approach in this thesis is to link two conventional, but approved methods to a new, more global description: while semiconductor surfaces can be investigated accurately by density-functional theory, the dynamical processes in semiconductor heterostructures are successfully described by density matrix theory. In this work, the parameters for density-matrix theory are determined from the results of density-functional calculations. This work is organized in two parts. In Part I, the general fundamentals of the theory are elaborated, covering the fundamentals of canonical quantizations as well as the theory of density-functional and density-matrix theory in 2{sup nd} order Born approximation. While the formalism of density functional theory for structure investigation has been established for a long time and many different codes exist, the requirements for density matrix formalism concerning the geometry and the number of implemented bands exceed the usual possibilities of the existing code in this field. A special attention is therefore attributed to the development of extensions to existing formulations of this theory, where geometrical and fundamental symmetries of the structure and the equations are used. In Part II, the newly developed formalism is applied to a silicon (001)surface in a 2 x 1 reconstruction. As first step, density-functional calculations using the LDA functional are completed, from which the Kohn-Sham-wave functions and eigenvalues are used to calculate interaction matrix elements for the electron-phonon-coupling an the optical excitation. These matrix elements are determined for the optical transitions from valence to conduction bands and for electron-phonon processes inside the

  18. The near field/far field model with constant application of chemical mass and exponentially decreasing emission of the mass applied.

    Science.gov (United States)

    Nicas, Mark

    2016-07-01

    The near field/far field (NF/FF) model is a contaminant dispersion construct that permits making airborne contaminant exposure estimates for an individual located close to an emission source. In the present analysis, chemical emission involves a constant mass rate of chemical application to surfaces, denoted I (mg/min), and an exponentially decreasing rate of emission of the chemical from the surfaces with rate constant α (min(-1)). The time-dependent emission rate function is: G(t), mg/min = I - I exp(- αt), where time t is in minutes. The exact time-dependent equations for the contaminant concentration in the NF and the FF are presented. These equations are used to revise a previous analysis of a study in which a penetrant liquid containing benzene was applied to parts on a work table in a test room. The previous analysis assumed that the benzene was applied as a bolus at the start of a 15-min use period, whereas the present analysis assumes the same total benzene mass was applied at a uniform rate over the 15-min use period, but with the same evaporation rate constant α. The new G(t) function leads to a lower 15-min time weighted average NF benzene concentration that better matches the experimental data. It is also shown that the exact equation for the NF concentration is well approximated by combining two well-mixed single-zone equations. The approximation method is mathematically simpler and obviates the need to derive the exact NF equation. PMID:26861562

  19. Accounting for the dissociating properties of organic chemicals in LCIA: An uncertainty analysis applied to micropollutants in the assessment of freshwater ecotoxicity

    Energy Technology Data Exchange (ETDEWEB)

    Morais, Sérgio Alberto, E-mail: sergioalberto.cruzmonteiro@uab.cat [SosteniPrA (UAB-IRTA-Inèdit), Institut de Ciència i Tecnologia Ambientals (ICTA), Universitat Autònoma de Barcelona - UAB, 08193 Bellaterra, Barcelona (Spain); REQUIMTE, Instituto Superior de Engenharia do Porto, Instituto Politécnico do Porto, Rua Dr. António Bernardino de Almeida, 4200-072 Porto (Portugal); Delerue-Matos, Cristina [REQUIMTE, Instituto Superior de Engenharia do Porto, Instituto Politécnico do Porto, Rua Dr. António Bernardino de Almeida, 4200-072 Porto (Portugal); Gabarrell, Xavier [SosteniPrA (UAB-IRTA-Inèdit), Institut de Ciència i Tecnologia Ambientals (ICTA), Universitat Autònoma de Barcelona - UAB, 08193 Bellaterra, Barcelona (Spain); Departament d’Enginyeria Química, Escola d’Enginyeria, Universitat Autònoma de Barcelona - UAB, 08193 Bellaterra, Barcelona (Spain)

    2013-03-15

    Highlights: ► Fate parameters of dissociating chemicals were estimated and applied to an LCIA model. ► Results were compared to the default model using non-polar partitioning regressions. ► Negligible differences were estimated for direct emissions to freshwater. ► Results were overestimated in the default model for indirect emissions. ► Sorption of the cationic fraction of organic bases was the most influential parameter. -- Abstract: In life cycle impact assessment (LCIA) models, the sorption of the ionic fraction of dissociating organic chemicals is not adequately modeled because conventional non-polar partitioning models are applied. Therefore, high uncertainties are expected when modeling the mobility, as well as the bioavailability for uptake by exposed biota and degradation, of dissociating organic chemicals. Alternative regressions that account for the ionized fraction of a molecule to estimate fate parameters were applied to the USEtox model. The most sensitive model parameters in the estimation of ecotoxicological characterization factors (CFs) of micropollutants were evaluated by Monte Carlo analysis in both the default USEtox model and the alternative approach. Negligible differences of CFs values and 95% confidence limits between the two approaches were estimated for direct emissions to the freshwater compartment; however the default USEtox model overestimates CFs and the 95% confidence limits of basic compounds up to three orders and four orders of magnitude, respectively, relatively to the alternative approach for emissions to the agricultural soil compartment. For three emission scenarios, LCIA results show that the default USEtox model overestimates freshwater ecotoxicity impacts for the emission scenarios to agricultural soil by one order of magnitude, and larger confidence limits were estimated, relatively to the alternative approach.

  20. Applying the Theory of Planned Behavior to reporting of forced sex by African-American college women.

    Science.gov (United States)

    Amar, Angela Frederick

    2009-12-01

    Forced sex is a public health issue affecting many college women. Despite physical and mental health consequences, and multiple prevention programs on college campuses, most sexual violence goes unreported (Fisher, Daigle, Cullen, & Turner, 2003). The purpose of this research was to determine the significant attitudes and beliefs that are associated with reporting of forced sexual experiences. Guided by the Theory of Planned Behavior (TPB), the study used a predictive exploratory design to explore the association of intention to report forced sex with attitudes and beliefs (Ajzen, 1991). A convenience sample of 144 African-American women who were attending a private college in the south completed a survey. Women who expressed more favorable attitudes towards reporting, perceived reporting as being supported by important referents, and perceived more control over reporting, reported stronger intentions to report forced sex. The analysis supported the utility of TPB in predicting the intention to report forced sex by African-American college women. Theoretically significant and clinically relevant prevention strategies should incorporate important referents, address salient beliefs, and determine ways to increase perceived behavioral control. PMID:20364721